☆ 4.8 Review

Oxide- and Silicate-Water Interfaces and Their Roles in Technology and the Environment

CHEMICAL REVIEWS (2023)

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Article Multidisciplinary Sciences

Illustrating new understanding of adsorbed water on silica for inducing tetrahedral cobalt(II) for propane dehydrogenation

Zijun Huang et al.

Summary: Highly dispersed metal sites on silica surface achieved by immobilizing metal precursor within hydroxyl groups have gained attention. However, the role of adsorbed water derived from hydroxyl groups is often overlooked. This study illustrates the importance of sufficient adsorbed water in forming highly dispersed tetrahedral Co(II) sites. The adsorbed water induces the transformation of Co(NO3)(2) precursor into [Co(H2O)(6)](2+) intermediate, facilitating the formation of highly dispersed Td-cobalt(II) sites during H-2-reduction. The synthesized catalyst shows improved reactivity in propane dehydrogenation compared to other reported Co-based catalysts.

NATURE COMMUNICATIONS (2023)

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Review Chemistry, Physical

Classical and Nonclassical Nucleation and Growth Mechanisms for Nanoparticle Formation

Young-Shin Jun et al.

Summary: The nucleation and growth processes of nanoparticles have important physical properties, which can be observed in real time through nanoscale analytical technologies to uncover their molecular nature and critical controlling factors. We have started to recognize the importance of connecting classical and nonclassical theories and how they can interact with each other.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2022)

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Article Chemistry, Physical

Molecular Structure of Adsorbed Water Phases in Silica Nanopores

Gernot Rother et al.

Summary: The adsorption behavior of water vapor in silica nanopores with different pore morphologies and surface hydrophilicities was studied. The study found that the adsorption isotherms are largely independent of pore size at low pressure, and the adsorbed amounts scale with the surface hydroxyl density. Patchy adsorbed layers were found in narrow pores, while a second adsorbed water layer was formed on larger pores and planar quartz surfaces. Molecular dynamics modeling revealed two preferential orientations for water molecules adsorbing to surface hydroxyl groups.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

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Review Chemistry, Multidisciplinary

Chemical and Reactive Transport Processes Associated with Hydraulic Fracturing of Unconventional Oil/Gas Shales

Adam D. Jew et al.

Summary: This review focuses on the complex chemical interactions between additives in hydraulic fracturing fluid (HFF) and minerals and organic matter in oil/gas shales. These interactions affect hydrocarbon recovery by influencing mineral dissolution and precipitation processes, as well as the porosity and permeability of the shales. The review also discusses the distribution of unconventional oil/gas shales, the types and purposes of chemical additives in HFF, and analysis methods used in characterizing the shales before and after hydraulic fracturing.

CHEMICAL REVIEWS (2022)

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Article Chemistry, Physical

Superhydrophilicity of ?-alumina surfaces results from tight binding of interfacial waters to specific aluminols br

Ruiyu Wang et al.

Summary: Understanding the microscopic driving force of water wetting is challenging and important for material design. This study investigates the relations between structure, dynamics and hydrogen bonds of interfacial water on alumina surfaces using molecular dynamics simulations and experiments. The findings reveal superhydrophilicity of both surfaces, with the (0001) surface being more hydrophilic. The molecular dynamics simulations eliminate surface contamination and provide insights into the microscopic origin of the macroscopic superhydrophilicity: strong water-to-aluminol hydrogen bonds.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

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Article Chemistry, Physical

Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations

Heath D. Watts et al.

Summary: Periodic plane-wave density functional theory calculations were conducted to model the exchange of Li+ with Na+, K+, or Rb+ on the alpha-quartz (SiO2) (101) surface. The calculated heats of exchange showed a consistent trend with experimental results, but the magnitude was significantly higher in the calculations. Possible reasons for this discrepancy were discussed.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Engineering, Environmental

Photochemical reactions of dissolved organic matter and bromide ions facilitate abiotic formation of manganese oxide solids

Zhenwei Gao et al.

Summary: This study investigates the interaction between natural organic matter and manganese oxide solids, and finds that photochemical reactions of dissolved organic matter play a significant role in promoting the oxidation of manganese ions and the formation of manganese oxide solids.

WATER RESEARCH (2022)

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Article Chemistry, Multidisciplinary

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

Franz M. Geiger et al.

Summary: The study reveals the different behavior of water molecules in the Stern layer and diffuse layer at the silica/water interface in the presence of NaCl under different pH conditions. The findings suggest that Stern layer water molecules and diffuse layer water molecules respond differently to changes in pH.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Chemistry, Multidisciplinary

Ionic surface propensity controls pH in nanopores

Yaguang Zhu et al.

Summary: A better understanding of the difference between the solution pH in nanopores and the pH in the bulk solution is critical for predicting proton-involved reactions. The use of surface-enhanced Raman scattering spectroscopy reveals a new mechanism where opposite ionic surface propensities induce differences in aqueous concentration and control the pH in nanopores.

CHEM (2022)

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Article Chemistry, Multidisciplinary

Reactive halogen radicals in saline water promote photochemically-assisted formation of manganese oxide nanosheets

Zhenwei Gao et al.

Summary: This study discovered a previously unknown fast oxidation reaction between halogen radicals and manganese ions, and revealed the impacts of reactive halogen radicals on redox activities with heavy metals and nanoscale solid mineral formation in brine.

ENVIRONMENTAL SCIENCE-NANO (2022)

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Article Biochemistry & Molecular Biology

Nanoporous iron oxide nanoparticle: hydrothermal fabrication, human serum albumin interaction and potential antibacterial effects

Masoumeh Mehrabi et al.

Summary: Nanoporous iron oxide nanoparticles were synthesized and characterized, showing promising antibacterial effects and interactions with human serum albumin. The study highlighted the potential of these nanoparticles as effective antibacterial agents.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Article Environmental Sciences

Effect of Fe2+ ions on gypsum precipitation during bulk crystallization of reverse osmosis concentrates

Emna Melliti et al.

Summary: This study investigates the mixed precipitation of gypsum and iron oxides during reverse osmosis desalination, and examines the role of citric acid in inhibiting precipitation. The presence of Fe2+ ions accelerates gypsum precipitation, while citric acid delays the induction time and affects the crystal morphology. XDR analysis reveals that citric acid stabilizes the bassanite phase for longer periods and minimizes the acceleration effect of Fe2+ ions on calcium sulfate precipitation.

CHEMOSPHERE (2021)

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Article Geochemistry & Geophysics

Stability of naturally occurring AMD-schwertmannite in the presence of arsenic and reducing agents

Juan Antelo et al.

Summary: This study found that the presence of arsenic can delay the transformation of schwertmannite into more stable crystalline goethite, especially under higher arsenic loadings and more acidic conditions. Additionally, under anoxic conditions, both Fe(II) and ascorbic acid can promote the mineral transformation or reductive dissolution of schwertmannite, with arsenic reducing the catalytic effect of Fe(II) and stabilizing the schwertmannite particles.

JOURNAL OF GEOCHEMICAL EXPLORATION (2021)

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Article Environmental Sciences

Reductive release of Fe mineral-associated organic matter accelerated by oxalic acid

Yang Ding et al.

Summary: The properties and composition of soil dissolved organic matter (DOM) are heavily influenced by the adsorption and desorption of organic matter (OM) on soil minerals and heterotrophic microbial respiration. Organic acids, like oxalic acid, have been shown to release organic matter (OM) and stimulate microbial degradation by dissolving protective mineral phases. This study found that oxalic acid induced long-lasting impacts on soil DOM properties and composition, enhancing the degradation of certain organic compounds while increasing the accumulation of others, under anoxic soil conditions.

SCIENCE OF THE TOTAL ENVIRONMENT (2021)

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Article Geochemistry & Geophysics

The impact of mineral reactive surface area variation on simulated mineral reactions and reaction rates

Fanqi Qin et al.

Summary: Reactive transport modeling using imaging technology for estimating model parameters has been proven effective in complex geological environments, especially in reliable estimation of mineral reactive surface area. The study results indicate that variations in image resolution have minimal impact on simulation results, while other methods for estimating surface area may lead to significant simulation deviations.

APPLIED GEOCHEMISTRY (2021)

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Article Chemistry, Physical

Titanium Niobium Oxide: From Discovery to Application in Fast-Charging Lithium-Ion Batteries

Kent J. Griffith et al.

Summary: Lithium-ion batteries play a crucial role in portable technology and transportation, with new materials like TiNb2O7 having the potential to reshape the industry. However, translating new materials from laboratory prototypes to commercial products presents challenges.

CHEMISTRY OF MATERIALS (2021)

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Article Energy & Fuels

Evaluation of Silica and Related Matrix Ion Effects on Common Scale Inhibitors

Yue Zhao et al.

Summary: This study investigated the effects of silica and divalent ion silicate on common scale inhibitors, revealing no significant impact on the crystallization or inhibition efficiency of polymeric inhibitors for barite. High concentrations of Ca2+, Mg2+, and Fe2+ ions were found to have detrimental impacts on phosphonate inhibitors, with Fe(II) silicate interactions helping to partially recover these impacts on DTPMP. The mechanism of Fe(II) silicate influence was explained by the competition between Fe2+ forms and DTPMP, providing valuable insights for oilfield scale management.

ENERGY & FUELS (2021)

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Review Green & Sustainable Science & Technology

A history of Hanford tank waste, implications for waste treatment, and disposal

Heather A. Colburn et al.

Summary: This passage discusses the challenges of managing over 40 years' worth of mixed radioactive waste from plutonium processing at the Hanford Site, as well as the need for pretreatment and vitrification to minimize high-level waste storage. The complex waste stream resulting from chemical processes like plutonium purification, uranium scavenging, and fission product removal impacts downstream processing operations.

ENVIRONMENTAL PROGRESS & SUSTAINABLE ENERGY (2021)

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Article Engineering, Environmental

Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light

Meirong Zong et al.

Summary: Research has shown that the exposure of different crystal facets in hematite nanostructures affects the adsorption and photodegradation efficiency of methylene blue, mainly due to variations in iron ion sites and surface structures. Experimental comparisons and theoretical calculations on the (001) and (012) facets reveal that the (001) facet exhibits a higher photodegradation rate for methylene blue.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2021)

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Review Engineering, Environmental

A Critical Review of the Physicochemical Impacts of Water Chemistry on Shale in Hydraulic Fracturing Systems

Hasan Javed Khan et al.

Summary: In hydraulic fracturing of unconventional hydrocarbon resources, the choice of water chemistry, including produced water, has a significant impact on the transport and geochemical properties of shales. The high salinity fluid used can create both benefits and complications in controlling mechanisms such as shale softening, mineral dissolution, mineral precipitation, fines migration, and wettability alteration.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2021)

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Review Environmental Sciences

Soil salinization management for sustainable development: A review

Ajay Singh

Summary: Expanding irrigated agriculture is essential to feed the growing global population, but it can lead to soil salinization without proper management, which is a persistent environmental issue. Over 20% of global irrigated areas currently face soil salinization and waterlogging, with potential expansion to over 50% by 2050. Proper management of soil salinization is crucial for achieving Sustainable Development Goals, and comprehensive measures are needed to address this environmental problem.

JOURNAL OF ENVIRONMENTAL MANAGEMENT (2021)

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Article Chemistry, Physical

Crystallization via Oriented Attachment of Nanoclusters with Short-Range Order in Solution

Hao Su et al.

Summary: Many mineral crystallization processes involve the formation of nanoclusters with short-range order, which can transform into crystals via an oriented-attachment pathway by ligand exchange and cluster orientation adjustment. This study provides new insights into multistep crystallization processes.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy

Elias Nakouzi et al.

Summary: The study visualized the three-dimensional hydration structure at the boehmite-water interface using fast force mapping, revealing four laterally structured water layers with the highest water densities adjacent to hydroxyl groups, and emphasizing the need for full-scale simulation to predict other key features.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Multidisciplinary Sciences

Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Jacob Monroe et al.

Summary: The performance of membranes in water purification, especially in terms of fouling resistance, is influenced by the interactions between solvated species and membrane surfaces. Efforts to create fouling-resistant membranes often focus on hydrophilization of surfaces. However, molecular simulations show that solutes are attracted to both hydrophobic and hydrophilic surfaces, contradicting macroscopic measures which suggest solute affinity is higher on hydrophobic surfaces. This suggests that traditional macroscopic hydrophobicity metrics may not accurately predict solute-surface affinity, and that molecular-scale surface chemical patterning plays a significant role in influencing affinity.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Environmental Sciences

Evidence for the presence of air pollution nanoparticles in placental tissue cells

Norrice M. Liu et al.

Summary: The study found that inhaled metal-bearing air pollution-derived PM can translocate to distant organs and be taken up by tissue resident phagocytes in vivo, including potentially affecting the fetus in the uterus. This suggests that the human placenta may be a primary target for these particles.

SCIENCE OF THE TOTAL ENVIRONMENT (2021)

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Article Chemistry, Physical

Insights into lithium manganese oxide-water interfaces using machine learning potentials

Marco Eckhoff et al.

Summary: The atomistic and electronic structure of solid-liquid interfaces are crucial for designing new materials for various applications. Machine learning-driven simulations of water and lithium manganese oxide interfaces provide insights into these structures with high accuracy and efficiency. Through large-scale molecular dynamics simulations, properties such as water molecule dissociation, proton transfer processes, hydrogen bonds, and the geometric and electronic structure of solid surfaces are investigated.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Multidisciplinary

Interfacial Design on Graphene-Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

Qian Zhang et al.

Summary: This study investigated the characteristics of three typical Gr/α-Fe2O3 interface systems through first-principle calculation, and found that the Gr/Fe-O-3-Fe-R system exhibited good structural stability and a minor diffusion barrier. Additionally, the introduction of heteroatoms like N-doped Gr further improved the interfacial capability and altered the diffusion pathway for lithium atoms.

NANOMATERIALS (2021)

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Article Chemistry, Physical

Molecular-level understanding of gibbsite particle aggregation in water

Tuan A. Ho et al.

Summary: The study reveals that particle attachment through edge surfaces (such as (1 0 0) or (1 1 0) crystal faces) is energetically favorable, promoting lateral growth of gibbsite crystals. However, larger particles preferentially aggregate through basal surface attachments, as the total free energy for attachment through basal surfaces is lower.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets

Alain Manceau et al.

Summary: The sorption selectivity of metals on delta-MnO2 was investigated by optimizing surface complexes and calculating the Gibbs free-energy change. It was found that Pb has the highest affinity and forms unique complexes with both layer edges and basal planes, providing new insights into metal uptake mechanisms.

ACS EARTH AND SPACE CHEMISTRY (2021)

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Review Engineering, Environmental

Review on wastewater treatment ponds clogging under artificial recharge: Impacting factors and future modelling

Ghada A. M. Abdalrahman et al.

Summary: Artificial recharge of treated wastewater has been widely used in arid areas to replenish groundwater, but can lead to surface clogging and reduced infiltration rate in infiltration basins. This study focuses on factors influencing soil clogging and highlights the need to establish an integrated ideation.

JOURNAL OF WATER PROCESS ENGINEERING (2021)

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Article Chemistry, Physical

A grahame triple-layer model unifies mica monovalent ion exchange, zeta potential, and surface forces

Andrew R. Crothers et al.

Summary: The triple-layer model of the mica/water electrical double layer unifies prediction of zeta potential, ion-exchange, and surface-force isotherms by treating cations as partially dehydrated and specifically complexed to the anionic exchange sites of mica. This model provides a robust, quantitative, and unified description of the mica/water interface, with ion-binding equilibrium constants assessed from zeta-potential measurements used to predict ion-exchange isotherms and surface forces. The diffuse layer in the model balances the surface charge, not neutralized by adsorbed cations, by starting at the outer Helmholtz plane.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2021)

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Article Chemistry, Physical

Divalent Ion Specific Outcomes on Stern Layer Structure and Total Surface Potential at the Silica:Water Interface

Emily Ma et al.

Summary: The second-order nonlinear susceptibility and total interfacial potential drop at the silica:water interface are strongly dependent on ion valency, with statistically significant differences observed between different ions. These differences are most pronounced at intermediate salt concentrations, attributed to the influence of hydration structure in the Stern layer. Additionally, hysteresis in ion adsorption and desorption on silica surfaces manifests differently for different salts, particularly for CaCl2 and MgSO4.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

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Article

Soil salinization monitoring method evolution at various spatial and temporal scales in arid context: a review

Zarai Besma et al.

Arabian Journal of Geosciences (2021)

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Article Geosciences, Multidisciplinary

From exploration to remediation: A microbial perspective for innovation in mining

Alan Levett et al.

Summary: As society transitions to low-carbon, renewable energy resources, the demand for metals and minerals is set to increase. Harnessing microbe-mineral-metal interactions may offer many opportunities to improve some mining practises and support the long-term sustainability of mining. New technologies are needed to improve exploration and mining strategies as easily exploitable, high-grade deposits become increasingly depleted.

EARTH-SCIENCE REVIEWS (2021)

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Review Engineering, Environmental

Critical Review of Advances in Engineering Nanomaterial Adsorbents for Metal Removal and Recovery from Water: Mechanism Identification and Engineering Design

Jinming Luo et al.

Summary: Nanomaterial adsorbents show promise in removing toxic metals from water, but face challenges due to limited understanding of adsorption mechanisms and scaling up evaluation. Advanced tools and chemical principles can help identify mechanisms, while engineering issues must be addressed for successful implementation of NAs. Further research on microstructure properties and NA recovery from treated water is prioritized for development of efficient NAs.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2021)

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Article Geochemistry & Geophysics

Carbonation of calcium-magnesium pyroxenes: Physical-chemical controls and effects of reaction-driven fracturing

L. Monasterio-Guillot et al.

Summary: The weathering and carbonation of primary silicates are crucial for geochemical cycling of elements and climate regulation. The study investigated dissolution-carbonation reactions of Ca-Mg pyroxenes, revealing low-magnesium calcite and amorphous silica as main products. The presence of Fe and Al in the pyroxenes enhances cation release and contributes to secondary phase formation.

GEOCHIMICA ET COSMOCHIMICA ACTA (2021)

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Article Chemistry, Physical

Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion

Lorenzo Agosta et al.

Summary: The study found that the relationship between rotational and translational diffusion of water is broken near the TiO2 surface, with rotational diffusion progressively slowing down. This decoupling phenomenon, previously observed only in supercooled liquids approaching glass transition, has important implications for understanding water interaction with fully hydrated nanoparticles.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian

Patrick E. Schneider et al.

Summary: The NEO method is a multicomponent quantum chemistry theory that describes electronic and nuclear quantum effects simultaneously while avoiding the Born-Oppenheimer approximation. By optimizing stationary points, generating minimum energy paths, and calculating thermochemical properties, the NEO method provides a theoretical foundation for a wide range of chemical reactions.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

Tamara Husch et al.

Summary: MOB-ML is a molecular orbital-based machine learning approach that can accurately predict correlation energies. By preserving physical constraints, MOB-ML demonstrates numerical improvements on different datasets. By training on only 1% of the QM7b-T dataset, it can predict the total energy of the remaining 99% with higher accuracy compared to other methods.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels

Maxim Secor et al.

Summary: Artificial neural networks play a crucial role in quantum chemistry research involving nuclear quantum effects, particularly in solving problems related to proton transfer in hydrogen-bonded molecular systems. The use of ANN mappings to predict proton vibrational energies, wave functions, densities, and proton potentials demonstrates the potential for accurately modeling quantum phenomena in higher-dimensional systems.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides

Lili Zhang et al.

Summary: The dynamics of small polarons induced by photoexcitation in rutile TiO2 were investigated using ab initio nonadiabatic molecular dynamics simulation, revealing significant differences in polaron formation, migration, and quenching at different temperatures. At low temperature, the polaron is localized on a single Ti atom and quenches slowly, while at increased temperature, thermal phonon excitation stimulates polaron hopping and delocalization, leading to fast polaron quenching within 200 ps.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons

Fabijan Pavosevic et al.

Summary: The nuclear quantum effects are incorporated into quantum chemistry calculations using the nuclear-electronic orbital (NEO) approach, which includes both traditional and t1-transformed NEO coupled cluster methods with a density fitting scheme. The NEO-DF-CCSD method, with enhanced computational efficiency, accurately predicts proton affinities and successfully predicts the energy ordering of protonated water tetramers with multiple quantum protons. This work showcases the capabilities of the NEO-DF-CCSD method and lays the foundation for future developments and applications.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Review Mineralogy

The photogeochemical cycle of Mn oxides on the Earth's surface

Anhuai Lu et al.

Summary: Manganese oxides play a crucial role in solar energy harvesting and conversion in both geological and biological systems. The most widespread manganese oxide, birnessite, actively drives manganese photochemical cycling in Nature. The oxygen-evolving center in biological photosystem II also exhibits similarities to birnessite-like structures during the photocatalytic oxygen evolution process.

MINERALOGICAL MAGAZINE (2021)

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Article Multidisciplinary Sciences

Self-similar mesocrystals form via interface-driven nucleation and assembly

Guomin Zhu et al.

Summary: Crystallization by particle attachment (CPA) is a common mechanism in colloidal crystallization that can produce nanomaterials with hierarchical morphologies. Oriented attachment, a form of CPA, results in mesocrystals that diffract as single crystals, although the constituent particles are still discernible.

NATURE (2021)

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Review Environmental Sciences

Treated wastewater reuse for irrigation: Pros and cons

Solomon Ofori et al.

Summary: This article discusses the pros and cons of using treated wastewater for crop irrigation, analyzing environmental, public health, and economic impacts. Innovative measures are proposed to optimize benefits and mitigate drawbacks.

SCIENCE OF THE TOTAL ENVIRONMENT (2021)

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Review Environmental Sciences

Environmental salinization processes: Detection, implications & solutions

Gabrijel Ondrasek et al.

Summary: Many of Earth's freshwater and land resources are affected by salinization, leading to destructive effects on ecosystems and agriculture. Traditional ameliorative strategies, along with advancements in biotechnology and ecoengineering, offer potential solutions to combat salinity, but knowledge gaps and ethical concerns remain to be addressed for successful industrial-scale implementation.

SCIENCE OF THE TOTAL ENVIRONMENT (2021)

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Article Geochemistry & Geophysics

Shale particle interactions with organic and inorganic hydraulic fracturing additives

Katherine E. Manz et al.

Summary: The study investigated the physical and chemical interactions between fracturing additives and shale particles at high temperatures during natural gas extraction. The experiments showed that treating shale particles with chemical additives can influence the chemistry of flowback fluid. An optimized laser-based Particle Size Analysis method was developed, revealing no difference in particle size across treatments after incubation. This research provides key information on how changing water chemistry is linked to specific fracturing additives and contributes to understanding fluid-rock interactions.

APPLIED GEOCHEMISTRY (2021)

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Article Chemistry, Physical

Multiscale investigation of olivine (010) face dissolution from a surface control perspective

Xiaodong Li et al.

Summary: This study investigates the dissolution process of olivine materials on the (010) surface in acidic solutions, revealing the temporal and spatial variation of dissolution rates and indicating that surface reactivity is better defined by rate ranges under far from equilibrium conditions.

APPLIED SURFACE SCIENCE (2021)

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Article Engineering, Environmental

Transformation of Hexagonal Birnessite upon Reaction with Thallium(I): Effects of Birnessite Crystallinity, pH, and Thallium Concentration

Mismel Ruiz-Garcia et al.

Summary: In laboratory experiments, the uptake of Tl(I) by hexagonal birnessites was observed to trigger a complete phase conversion with Tl(I) as the sole reacting cation, resulting in lower residual dissolved Tl+ concentrations compared to single-step additions. This novel pathway may have implications for contaminated environments and the formation of minerals like thalliomelane.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2021)

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Article Geochemistry & Geophysics

Iron oxides catalyze the hydrolysis of polyphosphate and precipitation of calcium phosphate minerals

Biao Wan et al.

Summary: This study investigates the hydrolysis of polyphosphate in the presence of four common iron oxide minerals and the subsequent precipitation of calcium phosphate minerals. The findings show that all four Fe oxides can hydrolyze polyphosphate, with the hydrolysis rate and extent enhanced in the presence of Ca2+. The study provides insights into the hydrolysis mechanism and the effects of different solution chemistry conditions on the process.

GEOCHIMICA ET COSMOCHIMICA ACTA (2021)

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Article Chemistry, Physical

Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation

Fabijan Pavosevic et al.

Summary: The VQE algorithm combined with the UCC ansatz has been extended to multicomponent systems for quantum mechanical treatment of more than one type of particle. The methods developed, such as mcUCC and mcEOM, enable calculation of ground-state energies, wave functions, and excitation energies in a nuclear-electronic orbital framework formulated in the qubit basis for implementation on quantum computers. Applications to positronium hydride and H-2 molecules validate the implementation and provide benchmark data for future calculations, while errors due to Trotterization of the mcUCC ansatz are also analyzed. This formalism and accompanying computer code will serve as the basis for applications to more complex multicomponent systems on both classical and quantum computers.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical

Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

Benjamin Rehl et al.

Summary: By combining zeta potential, SFG intensity measurements, and the maximum entropy method, the SFG spectral contributions of surface waters and waters in the diffuse layer can be deconvoluted. It is revealed that at very low ionic strength, the surface water structure resembles that of a neutral silica surface, and the addition of salt leads to significant restructuring of water.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies

Simone Pezzotti et al.

Summary: The hydrophobicity/hydrophilicity of aqueous interfaces is influenced by a delicate balance between water-water and water-surface interactions. Through DFT-MD, SFG, and THz-IR absorption spectroscopies, it has been shown that water at interfaces forms a two-dimensional hydrogen-bonded network, revealing the competition between water-surface and water-water interactions. Combining SFG and THz-IR spectroscopies provides a powerful tool for characterizing molecular hydrophobicity at aqueous interfaces.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Multidisciplinary

Fulvic Acid-Mediated Interfacial Reactions on Exposed Hematite Facets during Dissimilatory Iron Reduction

Shiwen Hu et al.

Summary: This study investigated the effects of fulvic acid (FA) on the dissimilatory reduction of hematite {001} and {100} by Shewanella putrefaciens CN-32. The results showed that FA accelerated the bioreduction rates of hematite {001} and {100}, with {100} having a lower rate than {001}. Spectroscopic and mass spectrometry analyses suggested that organic compounds with specific characteristics were easily adsorbed on Fe oxides or decomposed by bacteria. The Tafel curves indicated that hematite {100} exhibited higher resistance during electron transfer compared to hematite {001}, due to differences in their electrochemical activities.

LANGMUIR (2021)

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Article Polymer Science

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

Ioan-Bogdan Magdau et al.

Summary: Automated identification and classification of ion-solvation sites using machine learning approach based on feature vectors extracted from all-atom simulations have been demonstrated in poly(3,4-propylenedioxythiophene), revealing significant changes in solvation environments and paving the way for understanding molecular mechanisms underlying ion solvation in polymer condensed-phase systems.

MACROMOLECULES (2021)

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Article Multidisciplinary Sciences

Direct assessment of the acidity of individual surface hydroxyls

Margareta Wagner et al.

Summary: The state of deprotonation/protonation of surfaces has significant implications in chemistry, affecting acid-base catalysis, water splitting, mineral behavior, and biochemistry. This study explores the acidity of individual hydroxyl groups on In2O3(111) surfaces, finding quantitative agreement between experimental measurements and theoretical calculations. The findings extend to other oxides like titanium dioxide and zirconium oxide, showcasing the ability to determine acidity with atomic precision using non-contact atomic force microscopy measurements.

NATURE (2021)

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Article Multidisciplinary Sciences

Iron colloids dominate sedimentary supply to the ocean interior

William B. Homoky et al.

Summary: This study reveals that lithogenic colloid production is the primary mechanism driving iron supply in sediment porewaters in the South Atlantic, which differs from the prevailing understanding. Iron colloids, closely associated with organic carbon abundance, may form a large exchangeable reservoir of organo-mineral Fe colloids in oxic ocean sediments.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Chemistry, Physical

Isolating the Electrocatalytic Activity of a Confined NiFe Motif within Zirconium Phosphate

Joel Sanchez et al.

Summary: A new catalyst motif has been engineered and isolated within a layered zirconium phosphate matrix for the oxygen evolution reaction (OER) using nickel-iron transition metal electrocatalysts. The confined NiFe catalysts demonstrate significantly improved mass activity compared to conventional surface-adsorbed systems under certain conditions. Intercalated Ni/Fe species within the layered structure serve as the active site during catalysis, and density functional theory shows correlation with experimental compositional trends, highlighting the potential for enhanced catalytic performance within unique nanoscale chemical environments.

ADVANCED ENERGY MATERIALS (2021)

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Article Meteorology & Atmospheric Sciences

Development and Evaluation of Chemistry-Aerosol-Climate Model CAM5-Chem-MAM7-MOSAIC: Global Atmospheric Distribution and Radiative Effects of Nitrate Aerosol

Rahul A. Zaveri et al.

Summary: The introduction of nitrate aerosol in the model allows for accurate simulation of global aerosol distributions, showing the impact of nitrate on aerosol formation and atmospheric thermodynamics processes. Nitrate leads to increased aerosol growth and cooling effects on a global scale.

JOURNAL OF ADVANCES IN MODELING EARTH SYSTEMS (2021)

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Article Crystallography

Oxidation of Cr(III) to Cr(VI) and Production of Mn(II) by Synthetic Manganese(IV) Oxide

Kaiyin Chen et al.

Summary: The study found that naturally occurring Cr(III) will readily oxidize to Cr(VI) when it comes in contact with MnO2, forming a highly mobile and toxic groundwater contaminant.

CRYSTALS (2021)

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Review Nanoscience & Nanotechnology

Polarons in materials

Cesare Franchini et al.

Summary: Polarons, arising from the interaction of electrons with lattice vibrations, strongly influence materials properties. This Review provides a map of the theoretical models and experimental techniques used to study polarons in materials, presenting paradigmatic examples of different types of polarons and polaron-driven phenomena.

NATURE REVIEWS MATERIALS (2021)

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Article Environmental Sciences

Highly significant impact of mineral dust on aerosol hygroscopicity at New Delhi

Zainab Arub et al.

Summary: The traditional method of estimating hygroscopicity parameter (kappa) underestimates the value for highly polluted cities with mineral dust, while detailed chemical analysis shows a significant increase in kappa. The impact of mineral dust on kappa has crucial implications for Cloud Condensation Nuclei (CCN) estimation and precipitation quantification by Global Climatic models.

ATMOSPHERIC ENVIRONMENT (2021)

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Review Chemistry, Multidisciplinary

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

John A. Keith et al.

Summary: The article discusses the potential impact of machine learning models on chemical sciences and emphasizes the importance of collaboration between expertise in computer science and physical sciences. It provides concise tutorials of computational chemistry and machine learning methods, and demonstrates how they can be used together to provide insightful predictions.

CHEMICAL REVIEWS (2021)

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Review Chemistry, Multidisciplinary

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

Edward Barry et al.

Summary: The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of water systems. Understanding the molecular- and mesoscale phenomena at water/solid interfaces is essential for addressing challenges in water supply. Synergistic combination of theory, simulation, and experiments is crucial for advancing knowledge in this field.

CHEMICAL REVIEWS (2021)

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Review Chemistry, Multidisciplinary

Fe(II) Redox Chemistry in the Environment

Jianzhi Huang et al.

Summary: This review focuses on the redox reactivity of four types of Fe(II) species and discusses their formation pathways, factors governing the reactivity, potential mechanisms, reactivity comparison, and characterization techniques. It also covers the roles of Fe(II) species in environmental applications and abiotic oxidation related processes in natural and engineered systems.

CHEMICAL REVIEWS (2021)

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Article Engineering, Environmental

Machine Learning: New Ideas and Tools in Environmental Science and Engineering

Shifa Zhong et al.

Summary: The article discusses the potential of machine learning to revolutionize data analysis in the field of environmental science and engineering, covering applications and considerations.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2021)

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Article Chemistry, Physical

Stern and Diffuse Layer Interactions during Ionic Strength Cycling

Emily Ma et al.

Summary: Experimental and atomistic modeling studies reveal the impact of ionic strength variations on the structure and nonlinear optical properties of fused silica: water interfaces. Correlations between chi((2))(tot) and Phi(0)(tot) indicate different dynamics in the Stern and diffuse layers under varying ionic strength conditions. Atomistic simulations highlight the role of water polarization in nonlinear optical signal generation, even at 0 M ionic strength.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)-Water Interface

Ke Yuan et al.

Summary: The researchers used density functional tight-binding (DFTB) to simulate the structures of quartz surfaces with different types and densities of defects in water, revealing that the rotation of surface [SiO4] tetrahedra near Si vacancies can lead to outward displacements of Si atoms and inward relaxations of terminal oxygens.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

A New Imaginary Term in the Second-Order Nonlinear Susceptibility from Charged Interfaces

Emily Ma et al.

Summary: Research indicates the presence of a nonlinearity susceptibility term chi((3))(X) associated with a 90 degrees phase shift at the silica-water interface. Including this term in the model allows for reasonable estimates of interfacial potentials and second-order nonlinear susceptibilities. The new model demonstrates utility in distinguishing differences in second-order nonlinear susceptibility when different electrolytes are used, suggesting potential for investigating ion specificity in interfacial processes using heterodyne-detected SHG.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Geosciences, Multidisciplinary

Effects of lithofacies on pore system evolution of storm-wave silt-rich fine-grained sediments. Early Silurian Qusaiba Member (Qaliba Formation), NW Saudi Arabia

Ammar Abdlmutalib et al.

Summary: Storm-wave sediments are considered a potential unconventional resource in the Middle East region, specifically in the early Silurian Qusaiba Member of the Qaliba Formation in Saudi Arabia. This study identifies seven lithofacies and interprets them as storm-wave-dominated distal, medial, and proximal shelf deposits. The results reveal two main types of pore systems that are recognized across all lithofacies.

MARINE AND PETROLEUM GEOLOGY (2021)

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Review Agronomy

Lsi2: A black box in plant silicon transport

Devrim Coskun et al.

Summary: This review critically assesses the current understanding of the physiological role and molecular characteristics of Lsi2 in plants, highlighting the lack of knowledge on the structure-function relationship and the need for further research. The review also includes the most recent and comprehensive phylogenetic analysis of Lsi2 from fully sequenced higher-plant genomes, and suggests research directions and hypotheses to elucidate the properties of Lsi2.

PLANT AND SOIL (2021)

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Article Multidisciplinary Sciences

Ion-dependent protein-surface interactions from intrinsic solvent response

Jesse L. Prelesnik et al.

Summary: Muscovite mica is commonly used as a surface template for macromolecule patterning, but there is a lack of molecular understanding of its surface chemistry under varying solution conditions. Using molecular dynamics simulations and electrostatic analysis, this study explores the interactions between surface-bound ions and charged macromolecules, shedding light on the surface reactions of muscovite.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Multidisciplinary Sciences

Ion correlations drive charge overscreening and heterogeneous nucleation at solid-aqueous electrolyte interfaces

Sang Soo Lee et al.

Summary: Classical electrical double layer (EDL) models are crucial for representing atomistic structure and reactivity at charged interfaces, but in highly concentrated salt solutions, nonclassical charge overscreening occurs due to ion cooperativity, leading to the development of ionic compounds at significantly lower ion concentrations than the bulk solubility limit.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Multidisciplinary Sciences

Liquid flow reversibly creates a macroscopic surface charge gradient

Patrick Ober et al.

Summary: Research shows how liquid flow affects the charging and dissolution rates of mineral surfaces in contact with flowing liquids, leading to flow-dependent charge gradients along the surface.

NATURE COMMUNICATIONS (2021)

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Review Chemistry, Multidisciplinary

Investigations of water/oxide interfaces by molecular dynamics simulations

Ruiyu Wang et al.

Summary: Water/oxide interfaces play a significant role in many chemical processes and have been the focus of research utilizing advanced experimental techniques and computational simulations. The understanding of these interfaces is crucial for developing better fuel cells and solar cells to address the energy crisis. Despite the limitations in knowledge, progress has been made in classical and ab initio molecular dynamics simulations of water/oxide interfaces.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

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Article Energy & Fuels

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis

Sharon Hammes-Schiffer et al.

Summary: Theoretical modelling is crucial for understanding processes such as water splitting through heterogeneous electrocatalysis. Making specific choices in terms of atomistic structural model, theory level, and experimental data is necessary for successfully studying these systems. Continuous feedback between experiment and theory enhances the power of calculations to elucidate mechanisms and design principles.

NATURE ENERGY (2021)

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Review Chemistry, Multidisciplinary

Water at charged interfaces

Grazia Gonella et al.

Summary: This article discusses the interactions between water molecules and metals, oxides, and biomembranes, showing the fundamental similarities among these different systems. While classical mean-field theories can explain many phenomena, they often fail to explain phenomena involving molecular properties, such as interfacial chemical conversion.

NATURE REVIEWS CHEMISTRY (2021)

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Article Engineering, Environmental

Engineering Calcium-Bearing Mineral/Hydrogel Composites for Effective Phosphate Recovery

Albern X. Tan et al.

Summary: Developing novel mineral-hydrogel composites for effectively recovering phosphate from wastewater has shown promising results in increasing phosphate removal rate, reducing the required initial amounts of Ca and P materials for synthesis, and demonstrating the potential to remove phosphate even under CaP undersaturated conditions. This method presents itself as a widely applicable and environmentally sustainable treatment and recovery method for nutrient-rich wastewater.

ACS ES&T ENGINEERING (2021)

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Article Materials Science, Biomaterials

Cyclic strain enhances the early stage mineral nucleation and the modulus of demineralized bone matrix

Doyoon Kim et al.

Summary: The cyclic strain was found to increase nucleation rates of CaP nanocrystals in highly-organized collagen matrices and enhance the elastic modulus of the collagen matrix. The multiscale spatial distribution of nanocrystals in the fibrous collagen network was shown to have a more critical impact on tissue-level mechanical properties. These findings provide new insights for designing improved biomaterials.

BIOMATERIALS SCIENCE (2021)

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Article Chemistry, Physical

Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

Giacomo Melani et al.

Summary: The NE-AIMD methodology is a powerful tool for studying the vibrational relaxation of adsorbates on surfaces, revealing hydrogen-bonded aluminols and water molecules as the main dissipative channels. The time-resolved spectroscopy method opens up possibilities for complex adsorbate systems and may be applied to reactive systems as well.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Biotechnology & Applied Microbiology

Clinical Autopsy of a Reverse Osmosis Membrane Module

Graciela Gonzalez-Gil et al.

Summary: The desalination of seawater using reverse osmosis membranes is an effective solution to global freshwater scarcity, but membrane performance can be hindered by fouling. Membrane autopsies are crucial for identifying and addressing different types of fouling. Measurements of microbial cells, ATP, and TOC abundances on the membrane surface provide insights into the contributions of biofouling and organic fouling, highlighting the need for improved fouling control mechanisms.

FRONTIERS IN CHEMICAL ENGINEERING (2021)

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Article Chemistry, Physical

Structure and sum-frequency generation spectra of water on neutral hydroxylated silica surfaces

Konstantin S. Smirnov

Summary: Classical molecular dynamics simulations were used to investigate the structural organization and vibrational sum-frequency generation spectra of water on crystalline and amorphous neutral silica surfaces. The simulations revealed that the structure of the interfacial layer was influenced by the surface morphology and density of surface OH groups. The presence of ions in the liquid phase did not significantly affect the water-silanol H-bond network and interfacial layer structure.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite

Ravneet K. Bhullar et al.

Summary: The study examines the role of geometric frustration of water molecules in the rate of water oxidation in manganese-oxide layered materials. Results show that water frustration enhances catalytic efficiency. Samples with different hydration levels exhibit different catalytic behaviors, with dehydrated sodium birnessite being the most effective.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Defining silica-water interfacial chemistry under nanoconfinement using lanthanides

Anastasia G. Ilgen et al.

Summary: A quarter of Earth's land surface is covered by porous sedimentary silicate rocks, making silica-water interfaces critical for global-scale fate and transport of chemical species. The properties of these interfaces become unpredictable when confined in nanometer-scale pores within sedimentary rocks. The free energy of hydration of trivalent lanthanide ions is a descriptor that can predict how nanoconfinement will change the thermodynamics and products of interfacial reactions.

ENVIRONMENTAL SCIENCE-NANO (2021)

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Article Chemistry, Multidisciplinary

Dynamics in hydrated inorganic nanotubes studied by neutron scattering: towards nanoreactors in water

Sophie Le Caer et al.

Summary: Water dynamics in inorganic nanotubes were studied using neutron scattering technique. The study revealed a strong confinement effect in IMO-OH when filled with water, leading to a rigid H-bond network inside the nanotubes. This behavior has implications in research areas such as nanoreactors.

NANOSCALE ADVANCES (2021)

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Article Electrochemistry

High Rate Lithium Ion Battery with Niobium Tungsten Oxide Anode

Yumi Kim et al.

Summary: Highly stable lithium-ion battery cycling is demonstrated with niobium tungsten oxide (NWO) in full cells using LiNi0.6Mn0.2Co0.2O2 (NMC-622) and LiFePO4 (LFP) as cathode materials. The cells show high rate performance and long-term stability under 5 C and 10 C cycling rates. The degradation of the cell performance is attributed to increased charge transfer resistance at the NMC side, while NWO shows structural stability and minimal electrolyte decomposition during cycling.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2021)

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Article Environmental Sciences

Insights into the facet-dependent adsorption of antibiotic ciprofloxacin on goethite

Min Yang et al.

Summary: Goethite is the most common iron oxide mineral in soils, and the adsorption of organic pollutants on goethite has a significant impact on their fate and transport in the environment. This study found that goethite samples with a higher proportion of {021}/{110} facets exhibited better adsorption capacity due to the presence of more reactive singly coordinated sites on the {021} facet. Additionally, the adsorption of CIP on {021} and {110} facets was shown to involve the formation of a tridentate complex through bridge coordination, H-bonding, and bidentate chelate complex formation.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2021)

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Article Geosciences, Multidisciplinary

Secondary Silicates as a Barrier to Carbon Capture and Storage in Deccan Basalt

Amit Kumar et al.

ACTA GEOLOGICA SINICA-ENGLISH EDITION (2020)

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Editorial Material Environmental Sciences

On the difficulties of being rigorous in environmental geochemistry studies: some recommendations for designing an impactful paper

Olivier Pourret et al.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2020)

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Article Geochemistry & Geophysics

Spatial and temporal patterns of heavy metal deposition resulting from a smelter in El Paso, Texas

R. Scott Van Pelt et al.

JOURNAL OF GEOCHEMICAL EXPLORATION (2020)

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Article Chemistry, Physical

Crystallization by particle attachment is a colloidal assembly process

Giulia Mirabello et al.

NATURE MATERIALS (2020)

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Article Multidisciplinary Sciences

Oriented attachment induces fivefold twins by forming and decomposing high-energy grain boundaries

Miao Song et al.

SCIENCE (2020)

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Article Chemistry, Physical

Forces between solid surfaces in aqueous electrolyte solutions

Alexander M. Smith et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2020)

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Article Geochemistry & Geophysics

Surface area of ferrihydrite consistently related to primary surface charge, ion pair formation, and specific ion adsorption

Juan C. Mendez et al.

CHEMICAL GEOLOGY (2020)

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Article Chemistry, Physical

A Mechanistic Understanding of Nonclassical Crystal Growth in Hydrothermally Synthesized Sodium Yttrium Fluoride Nanowires

Alexander B. Bard et al.

CHEMISTRY OF MATERIALS (2020)

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Article Environmental Sciences

Molecular insights into the impacts of iron(III) ions on membrane fouling by alginate

Yifeng Chen et al.

CHEMOSPHERE (2020)

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Article Geochemistry & Geophysics

Decoupling feldspar dissolution and precipitation rates at near-equilibrium with Si isotope tracers: Implications for modeling silicate weathering

Chen Zhu et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2020)

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Article Geosciences, Multidisciplinary

Direct Radiative Effect by Mineral Dust Aerosols Constrained by New Microphysical and Spectral Optical Data

C. Di Biagio et al.

GEOPHYSICAL RESEARCH LETTERS (2020)

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Article Green & Sustainable Science & Technology

CO2 storage in the Paluxy formation at the Kemper County CO2 storage complex: Pore network properties and simulated reactive permeability evolution

Jacob Bensinger et al.

INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL (2020)

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Article Agriculture, Multidisciplinary

Nutritional Status of Tomato (Solanum lycopersicum) Fruit Grown in Fusarium-Infested Soil: Impact of Cerium Oxide Nanoparticles

Ishaq O. Adisa et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2020)

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Article Chemistry, Physical

Machine learning for interatomic potential models

Tim Mueller et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Sorption of americium/europium onto magnetite under saline conditions: Batch experiments, surface complexation modelling and X-ray absorption spectroscopy study

Nikoleta Morelova et al.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2020)

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Article Chemistry, Physical

Direct Measurement of Charge Reversal on Lipid Bilayers Using Heterodyne-Detected Second Harmonic Generation Spectroscopy

HanByul Chang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

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Article Chemistry, Physical

Effect of Hydrophilicity and Interfacial Water Structure on Particle Attachment

Sebastien N. Kerisit et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

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Article Chemistry, Multidisciplinary

Redox Cycling Driven Transformation of Layered Manganese Oxides to Tunnel Structures

Haesung Jung et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion

Benjamin A. Legg et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Nanoscience & Nanotechnology

Spatially-resolved luminescence and crystal structure of single core-shell nanowires measured in the as-grown geometry

Ali AlHassan et al.

NANOTECHNOLOGY (2020)

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Article Multidisciplinary Sciences

Shape-preserving amorphous-to-crystalline transformation of CaCO3 revealed by in situ TEM

Zhaoming Liu et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

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Article Environmental Sciences

Stream and Spring Water Evolution in a Rapidly Urbanizing Watershed, Austin, TX

Lakin Beal et al.

WATER RESOURCES RESEARCH (2020)

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Article Multidisciplinary Sciences

Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations

Lili Liu et al.

NATURE COMMUNICATIONS (2020)

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Article Chemistry, Multidisciplinary

Effects of Phosphate, Silicate, and Bicarbonate on Arsenopyrite Dissolution and Secondary Mineral Precipitation

Xuanhao Wu et al.

ACS EARTH AND SPACE CHEMISTRY (2020)

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Review Chemistry, Multidisciplinary

Chemical Imaging of Surfaces with Sum Frequency Generation Vibrational Spectroscopy

Syed Alamdar Shah et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

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Review Chemistry, Multidisciplinary

Dissolution and Precipitation Dynamics at Environmental Mineral Interfaces Imaged by In Situ Atomic Force Microscopy

Lijun Wang et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

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Article Chemistry, Multidisciplinary

Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational-Energy Transfer

Dominika Lesnicki et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations

Marek Szczerba et al.

APPLIED CLAY SCIENCE (2020)

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Article Chemistry, Physical

Electrochemical Reactivity under Confinement Enabled by Molecularly Pillared 2D and Layered Materials

Simon Fleischmann et al.

CHEMISTRY OF MATERIALS (2020)

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Article Chemistry, Multidisciplinary

Critical Knowledge Gaps for Understanding Water-Rock-Working Phase Interactions for Compressed Energy Storage in Porous Formations

Lauren E. Beckingham et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

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Review Chemistry, Physical

Nonclassical nucleation towards separation and recycling science: Iron and aluminium (Oxy)(hydr) oxides

Miodrag J. Lukic et al.

CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2020)

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Article Plant Sciences

Facile Coating of Urea With Low-Dose ZnO Nanoparticles Promotes Wheat Performance and Enhances Zn Uptake Under Drought Stress

Christian O. Dimkpa et al.

FRONTIERS IN PLANT SCIENCE (2020)

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Article Engineering, Environmental

Effect of Cr(III) Adsorption on the Dissolution of Boehmite Nanoparticles in Caustic Solution

Wenwen Cui et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2020)

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Article Engineering, Environmental

Critical Water Coverage during Forsterite Carbonation in Thin Water Films: Activating Dissolution and Mass Transport

Edmundo Placencia-Gomez et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2020)

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Article Geochemistry & Geophysics

How the rock -inhabiting fungus K. petricola A95 enhances olivine dissolution through attachment

R. Gerrits et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2020)

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Article Geochemistry & Geophysics

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

Eric J. Bylaska et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2020)

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Article Chemistry, Physical

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kuehne et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems

M. A. Cusentino et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

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Review Chemistry, Applied

Water Treatment: Are Membranes the Panacea?

Matthew R. Landsman et al.

ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 11 (2020)

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Article Chemistry, Applied

Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces

Jacob Monroe et al.

Annual Review of Chemical and Biomolecular Engineering (2020)

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Article Chemistry, Physical

Nonclassical Behavior in Competitive Ion Adsorption at a Charged Solid-Water Interface

Sang Soo Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Multidisciplinary

Electrostatic Interactions Control the Functionality of Bacterial Ice Nucleators

M. Lukas et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

Aashish Tuladhar et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy

Junchao Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Review Engineering, Environmental

Redox reactions of iron and manganese oxides in complex systems

Huang Jianzhi et al.

FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING (2020)

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Article Chemistry, Multidisciplinary

In Situ and Real-Time ATR-FTIR Temperature-Dependent Adsorption Kinetics Coupled with DFT Calculations of Dimethylarsinate and Arsenate on Hematite Nanoparticles

Sara Soldoozy et al.

LANGMUIR (2020)

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Review Chemistry, Multidisciplinary

Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Vincenzo Esposito et al.

ADVANCED MATERIALS INTERFACES (2020)

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Article Quantum Science & Technology

Ground-state energy estimation of the water molecule on a trapped-ion quantum computer

Yunseong Nam et al.

NPJ QUANTUM INFORMATION (2020)

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Article Chemistry, Physical

Molecular recognition and specificity of biomolecules to titanium dioxide from molecular dynamics simulations

Janani Sampath et al.

NPJ COMPUTATIONAL MATERIALS (2020)

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Water Film or Water Bridge? Influence of Self-Generated Electric Field on Coexisting Patterns of Water and Methane in Clay Nanopores

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ENVIRONMENTAL POLLUTION (2018)

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SCIENCE (2018)

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CHEMICAL GEOLOGY (2018)

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Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (11(2)over-bar0) Interfaces

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ADVANCES IN COLLOID AND INTERFACE SCIENCE (2018)

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CHEMICAL REVIEWS (2018)

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Al-27 Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions

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Surface potential of hematite particles in high concentration electrolytes: Electroacoustic measurements and suspension stability

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Different Arsenate and Phosphate Incorporation Effects on the Nucleation and Growth of Iron(III) (Hydr)oxides on Quartz

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Transfer, Transformation, and Impacts of Ceria Nanomaterials in Aquatic Mesocosms Simulating a Pond Ecosystem

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Pore-Size-Dependent Calcium Carbonate Precipitation Controlled by Surface Chemistry

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Water Chemistry Impacts on Arsenic Mobilization from Arsenopyrite Dissolution and Secondary Mineral Precipitation: Implications for Managed Aquifer Recharge

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Effects of Al/Si ordering on feldspar dissolution: Part II. The pH dependence of plagioclases' dissolution rates

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Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

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Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

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pH Dependent Electronic and Geometric Structures at the Water-Silica Nanoparticle Interface

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

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Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory

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Decolorization of methylene blue by δ-MnO2-coated montmorillonite complexes: Emphasizing redox reactivity of Mn-oxide coatings

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Water Adsorption on α-Fe2O3(0001) at near Ambient Conditions

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APPLIED GEOCHEMISTRY (2007)

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CHEMICAL PHYSICS LETTERS (2005)

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Effects of compositional defects on small polaron hopping in micas

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Control of carboxylic acid and ester groups on chromium (VI) binding to functionalized silica/water interfaces studied by second harmonic generation

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GEOCHIMICA ET COSMOCHIMICA ACTA (2005)

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GEOCHIMICA ET COSMOCHIMICA ACTA (2005)

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Localized changes in the structural stability of myoglobin upon adsorption onto silica particles, as studied with hydrogen/deuterium exchange mass spectrometry

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Quantum dynamics simulations of interfacial electron transfer in sensitized TiO2 semiconductors

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

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Effects of different crystal faces on the surface charge of colloidal goethite (α-FeOOH) particles:: An experimental and modeling study

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Sorption versus biomineralization of Pb(II) within Burkholderia cepacia biofilms

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Higher-order organization by mesoscale self-assembly and transformation of hybrid nanostructures

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)

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Surface structure effects on direct reduction of iron oxides by Shewanella oneidensis

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Surface complexation of arsenie(V) to iron(III) (hydr)oxides: Structural mechanism from ab initio molecular geometries and EXAFS spectroscopy

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Outer-sphere electron transfer kinetics of metal ion oxidation by molecular oxygen

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GEOCHIMICA ET COSMOCHIMICA ACTA (2002)

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Limitations of the potentiometric titration technique in determining the proton active site density of goethite surfaces

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GEOCHIMICA ET COSMOCHIMICA ACTA (2002)

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Confinement and migration of radionuclides in a nuclear waste deep repository

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COMPTES RENDUS PHYSIQUE (2002)

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Structures of quartz (10(1)over-bar-0)- and (10(1)over-bar-1)-water interfaces determined by X-ray reflectivity and atomic force microscopy of natural growth surfaces

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GEOCHIMICA ET COSMOCHIMICA ACTA (2002)

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Biomembrane phospholipid-oxide surface interactions: Crystal chemical and thermodynamic basis

N Sahai

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2002)

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Article Geochemistry & Geophysics

Solid-solution aqueous-solution reactions between jarosite (KFe3(SO4)2(OH)6) and its chromate analog

D Baron et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2002)

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Article Multidisciplinary Sciences

Liquid-liquid separation in solutions of normal and sickle cell hemoglobin

O Galkin et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)

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Review Multidisciplinary Sciences

Ordered porous materials for emerging applications

ME Davis

NATURE (2002)

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Article Environmental Sciences

Effect of organic acids on adsorption and desorption of rare earth elements

XQ Shan et al.

CHEMOSPHERE (2002)

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Article Engineering, Environmental

Reduction of polyhalogenated methanes by surface-bound Fe(II) in aqueous suspensions of iron oxides

K Pecher et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)

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Article Engineering, Environmental

Mechanisms of arsenic uptake from aqueous solution by interaction with goethite, lepidocrocite, mackinawite, and pyrite: An X-ray absorption spectroscopy study

ML Farquhar et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)

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Article Engineering, Environmental

Potential phosphorus recovery by struvite formation

Y Jaffer et al.

WATER RESEARCH (2002)

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Article Multidisciplinary Sciences

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing

M Matsumoto et al.

NATURE (2002)

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Article Chemistry, Physical

Evidence of the existence of three types of species at the quartz-aqueous solution interface at pH 0-10: XPS surface group quantification and surface complexation modeling

Y Duval et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

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Article Engineering, Environmental

Steady-state dissolution kinetics of aluminum-goethite in the presence of desferrioxamine-B and oxalate ligands

J Cervini-Silva et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)

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Article Engineering, Environmental

Modeling the mass-action expression for bidentate adsorption

MM Benjamin

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)

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Article Materials Science, Multidisciplinary

Composition, structure, and stability of RuO2(110) as a function of oxygen pressure -: art. no. 035406

K Reuter et al.

PHYSICAL REVIEW B (2002)

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Article Chemistry, Physical

Crystal truncation rod diffraction study of the α-Al2O3 (1(1)over-bar-0 2) surface

TP Trainor et al.

SURFACE SCIENCE (2002)

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Article Engineering, Environmental

Arsenic(III) oxidation and arsenic(V) adsorption reactions on synthetic birnessite

BA Manning et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)

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Article Geochemistry & Geophysics

Evaluation of silica-water surface chemistry using NMR spectroscopy

SA Carroll et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2002)

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Article Geochemistry & Geophysics

Interpretation and prediction of triple-layer model capacitances and the structure of the oxide-electrolyte-water interface

DA Sverjensky

GEOCHIMICA ET COSMOCHIMICA ACTA (2001)

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Article Multidisciplinary Sciences

Pb(II) distributions at biofilm-metal oxide interfaces

AS Templeton et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)

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Article Chemistry, Physical

Self-consistent reaction field calculations of aqueous Al3+, Fe3+, and Si4+:: Calculated aqueous-phase deprotonation energies correlated with experimental In(Ka) and pKa

JD Kubicki

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

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Article Engineering, Environmental

Kinetics of Cr(VI) reduction by carbonate green rust

AGB Williams et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2001)

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Article Biotechnology & Applied Microbiology

Enzymatic manganese(II) oxidation by a marine α-proteobacterium

CA Francis et al.

APPLIED AND ENVIRONMENTAL MICROBIOLOGY (2001)

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Article Physics, Multidisciplinary

Viscosity of interfacial water

YX Zhu et al.

PHYSICAL REVIEW LETTERS (2001)

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Article Multidisciplinary Sciences

Bacterial recognition of mineral surfaces:: Nanoscale interactions between Shewanella and α-FeOOH

SK Lower et al.

SCIENCE (2001)

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Article Chemistry, Physical

Adsorption and precipitation of aqueous Zn(II) on alumina powders

TP Trainor et al.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2000)

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Article Geochemistry & Geophysics

Atomic-scale structure of the orthoclase (001)-water interface measured with high-resolution X-ray reflectivity

P Fenter et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2000)

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Article Geochemistry & Geophysics

The depletion and regeneration of dissolution-active sites at the mineral-water interface: I. Fe, Al, and In sesquioxides

SD Samson et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2000)

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Article Geology

Chromium transformations in natural environments: The role of biological and abiological. processes in chromium(VI) reduction

S Fendorf et al.

INTERNATIONAL GEOLOGY REVIEW (2000)

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Article Chemistry, Physical

Ab initio calculation of homogeneous outer sphere electron transfer rates:: Application to M(OH2)63+/2+ redox couples

KM Rosso et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

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Article Engineering, Environmental

The nature of Zn precipitates formed in the presence of pyrophyllite

RG Ford et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2000)

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Article Multidisciplinary Sciences

Structure of the hydrated α-Al2O3 (0001) surface

PJ Eng et al.

SCIENCE (2000)

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Article Multidisciplinary Sciences

A role for excreted quinones in extracellular electron transfer

DK Newman et al.

NATURE (2000)

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Article Chemistry, Physical

Changes in density and surface tension of water in silica pores

T Takei et al.

COLLOID AND POLYMER SCIENCE (2000)

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Review Chemistry, Physical

Morphological control of particles

JH Adair et al.

CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2000)

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Article Engineering, Environmental

Trapping of Cr by formation of ferrihydrite during the reduction of chromate ions by Fe(II)-Fe(III) hydroxysalt green rusts

S Loyaux-Lawniczak et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2000)

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Article Biophysics

Influence of polyaspartic acid and phosphophoryn on octacalcium phosphate growth kinetics

EM Burke et al.

COLLOIDS AND SURFACES B-BIOINTERFACES (2000)

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