4.7 Article

First-principles calculations of carboxylic acid adsorption on carbonate surfaces: Chain size and aqueous interface effects

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Mechanistic study of the wettability alteration induced by preformed particle gel (PPG) in carbonate reservoirs

Pourya Malmir et al.

Summary: This study investigates the effect of wettability on the performance of Preformed Particle Gel (PPG) for water shutoff in fractured reservoirs, finding that wettability alteration is a key mechanism for PPG in oil wet fractured reservoirs during water shutoff process.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Multidisciplinary

Role of Water in CaCO3 Biomineralization

Hao Lu et al.

Summary: Through specific experiments, it was found that water plays an important role in the CaCO3 biomineralization process for sea urchin spine generation. The study results show that the structure of interfacial water is perturbed differently when Ca2+ and CO32- are present together compared to only adding Ca2+. These findings support a nonclassical mineralization pathway for sea urchin spine generation and highlight the importance of protein hydration in biomineralization.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

New insight into absorption characteristics of CO2 on the surface of calcite, dolomite, and magnesite

Lin Tao et al.

Summary: The study found that dolomite has the best CO2 adsorption performance at different temperatures, and the adsorption process follows the pseudo-first-order kinetic model. Additionally, multiscale simulations revealed that the adsorption interface of CO2 can be divided into strong and weak adsorption layers, with the weak adsorption layer determining the adsorption capacity under saturated conditions.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Adsorption enhancement of a fatty acid on iron surface with Σ3(111) grain boundary

Ivan Lobzenko et al.

Summary: Nanocrystallization processes can enhance the tribological properties of metallic surfaces under boundary lubrication conditions. Adsorption of fatty lubricant molecules on a nanostructured iron surface was found to be stronger near grain boundaries, as revealed by first-principles calculations.

APPLIED SURFACE SCIENCE (2021)

Article Energy & Fuels

Theoretical and Experimental Approach for Understanding the Interactions Among SiO2 Nanoparticles, CaCO3, and Xanthan Gum Components of Water-Based Mud

Johanna Vargas Clavijo et al.

Summary: This study investigates the interactions among SiO2 nanoparticles and the main chemical constituents of water-based mud. Experimental results show that nanoparticles can improve the morphology of the filter cake, reduce filtrate volume, and enhance the filtration efficiency of the mud.

ENERGY & FUELS (2021)

Article Energy & Fuels

Microfluidic Investigation of Salinity-Induced Oil Recovery in Porous Media during Chemical Flooding

Sung Wan Park et al.

Summary: This article explores the impact of high and low salinity water flooding on oil transport in porous media, finding that salinity change plays a crucial role in oil recovery rather than hydrodynamics. Studying the aggregation of oil drops under different salinity conditions reveals the existence of optimal salinity conditions to maximize oil recovery.

ENERGY & FUELS (2021)

Article Energy & Fuels

Debunking the Impact of Salinity on Crude Oil/Water Interfacial Tension

Mohammad Fattahi Mehraban et al.

Summary: This study investigates the effect of salinity on oil/water interfacial interactions and identifies that low salinity water injection promotes the formation of water microdispersion at the oil/water interface.

ENERGY & FUELS (2021)

Review Chemistry, Multidisciplinary

Micromodel Studies of Surfactant Flooding for Enhanced Oil Recovery: A Review

Weipeng Yang et al.

Summary: This review briefly summarizes recent advances in micromodel studies of surfactant flooding, showcasing the mechanisms of surfactant flooding demonstrated by micromodel studies and pore-scale findings that cannot be captured by traditional coreflood methods.

ACS OMEGA (2021)

Article Chemistry, Multidisciplinary

Encapsulation of an Anionic Surfactant into Hollow Spherical Nanosized Capsules: Size Control, Slow Release, and Potential Use for Enhanced Oil Recovery Applications and Environmental Remediation

Ahmed Wasel Alsmaeil et al.

Summary: The study introduces a new platform for encapsulating and releasing anionic surfactants in nanosized capsules. By incorporating DOWFAX surfactant molecules into sub-100 nm hollow silica nanoparticles, a higher release of surfactants is achieved at higher temperatures. The nanoparticles are effective in altering the wettability of hydrophobic surfaces and reducing interfacial tension, demonstrating a sustained release profile over a span of days.

ACS OMEGA (2021)

Article Chemistry, Multidisciplinary

Uncovering the Role of Bicarbonate in Calcium Carbonate Formation at Near-Neutral pH

Yu-Chieh Huang et al.

Summary: Through quantitative analysis and spectroscopy, it has been confirmed that HCO3- ions play essential roles in competition for ion association and as structural components in the mineralization process of CaCO3.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Article Energy & Fuels

Adsorption of Crude Oil Components onto Carbonate and Sandstone Outcrop Rocks and Its Effect on Wettability

Tina Puntervold et al.

Summary: This study investigated the relationship between acidic and basic crude oil components and wetting tendencies on core samples of various mineralogies. The results showed that core mineralogy influences the adsorption preference of POC, impacting wettability and capillary forces. Oil recovery tests demonstrated that adsorption of oil components significantly reduced water wetness on all cores.

ENERGY & FUELS (2021)

Article Chemistry, Physical

The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study

Alicia Schuitemaker et al.

Summary: Classical molecular and lattice dynamics were used to investigate the structure and dynamics of water on various surfaces of vaterite. Three stable surfaces were identified, showing minimal structural changes in contact with water and resistance to dissolution. The study provides important insights into the surface chemistry of vaterite and its potential role in biomineralization.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Geochemistry & Geophysics

First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study

Janou A. Koskamp et al.

Summary: Magnesium (Mg2+) has a complex non-linear impact on the surface properties, structure, and calcium adsorption energy of calcite, resulting in increased surface energy, constrained Ca2+ stability, and altered crystal structure. These effects contribute to the non-uniform dissolution process of magnesium-bearing calcites.

MINERALS (2021)

Article Chemistry, Physical

Adsorption and dissociation behavior of water on pristine and defected calcite {104} surfaces: A DFT study

Jialiang Hou et al.

Summary: This study systematically investigates the behavior of water on various calcite surfaces with defects using density functional theory. It was found that different types of defects have varying degrees of enhancement on water adsorption, with vacancy defects playing a more significant role. The activation energy of water dissociation is related to the ICOHP energy of the dopants - O of water atom pairs in the water-calcite surface interaction systems.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Atomic force microscopy for the characterisation of pinning effects of seawater micro-droplets in n-decane on a calcite surface

G. C. Savulescu et al.

Summary: This study investigates the potential of using atomic force microscopy to characterize wetting behavior at the nanoscale, successfully observing an attraction phenomenon on the water droplet surface in experiments and obtaining parameters such as contact angle and contact angle distribution.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)

Article Chemistry, Multidisciplinary

Estimation of calcite wettability using surface forces

Mirhossein Taheriotaghsara et al.

Summary: This study interprets the shift in wetting conditions during injection of modified salinity water in carbonate reservoirs by prioritizing brine chemistry and quantifying electrostatic forces using two different surface complexation models and solving the Poisson Boltzmann equations. The results show that the type of ions and boundary conditions considered for the solution of PB can drastically modify the calculated electrostatic energy profile.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2021)

Article Chemistry, Physical

Simulation and analysis of dynamic wettability alteration and correlation of wettability-related parameters during smart water injection in a carbonate core

Arman Namaee-Ghasemi et al.

Summary: Low salinity/Smart water injection (LSWI) is a promising enhanced oil recovery method that alters the wettability of rocks and improves recovery rates. The injection of different water compositions affects relative permeability curves and capillary pressure parameters, showing a strong correlation with injected salinity. The non-linear relationship between wettability and salinity highlights the critical threshold at 5000 ppm for the significant impact of LSWI.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Energy & Fuels

Nanoemulsion flooding for enhanced oil recovery: Theoretical concepts, numerical simulation and history match

Narendra Kumar et al.

Summary: This study investigates the potential of nanoemulsions in EOR through laboratory experiments and numerical simulations. Adjusting relative permeability values to match different water cuts and oil productions was key in achieving successful tertiary recoveries.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2021)

Article Energy & Fuels

Experimental investigation on synergic effect of salinity and pH during low salinity water injection into carbonate oil reservoirs

Mohammad Fattahi Mehraban et al.

Summary: This study evaluates the synergic effect of salinity and pH on the wettability state of carbonate rocks through adhesion bottle tests. The experimental results show that achieving a non-adhesion state during Low Salinity Water Injection is easier compared to high salinity water injection. Additionally, the wettability of rock particles is influenced by the rock mineralogy effect in higher pH values, while the crude oil effect plays a role in lower pH ranges.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2021)

Article Energy & Fuels

Effect of formation water salinity on interfacial tension of reservoir fluids

Bastian Sauerer et al.

Summary: The study systematically investigates the influence of salinity on interfacial tension (IFT) and finds that complex brine systems have a stronger effect on IFT than individual single salt brine systems. Additive correction factors can be derived for different brine systems, providing insight into the impact of different components on IFT.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2021)

Article Energy & Fuels

Strontium-based low salinity water as an IOR/EOR method: Oil-brine interaction

Denisson Santos et al.

Summary: This study demonstrates that the strontium cation in low salinity water solutions exhibits the highest interfacial activity and produces the most elastic interfacial film, which is beneficial for enhancing oil recovery through water flooding. Further research is necessary to evaluate the impact of strontium on crude oil outflow from reservoir pores and the interactions between water, oil, and rock.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2021)

Article Chemistry, Physical

CO adsorption on the calcite(10.4) surface: a combined experimental and theoretical study

Tahereh Mohammadi Hafshejani et al.

Summary: Detailed information on the structural, chemical, and physical properties of natural cleaved (10.4) calcite surfaces was obtained through a combined AFM and IR study using CO as a probe molecule under UHV conditions. The study revealed the adsorption characteristics and vibrational frequencies of CO on the surface, with a well-defined adsorption site and clear vibrational bands.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Multidisciplinary

Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals

Yasemin Basdogan et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

Article Physics, Condensed Matter

An ab-initio study of H2O adsorption on the calcite (104) surface with different coverages

Jian Zhao et al.

SOLID STATE COMMUNICATIONS (2020)

Article Chemistry, Multidisciplinary

First-Principles Prediction of Surface Wetting

M. P. Andersson et al.

LANGMUIR (2020)

Article Chemistry, Multidisciplinary

Influence of aqueous carbonate species on hydration and carbonation of reactive MgO cement

Siwei Ma et al.

JOURNAL OF CO2 UTILIZATION (2020)

Review Chemistry, Physical

Advances in rechargeable Mg batteries

Chaolin You et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Article Chemistry, Multidisciplinary

Effect of surface morphology on methane interaction with calcite: a DFT study

Abdulmujeeb T. Onawole et al.

RSC ADVANCES (2020)

Article Biochemical Research Methods

Molecular design of high performance zwitterionic liquids for enhanced heavy-oil recovery processes

J. M. Martinez-Magadan et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2018)

Article Energy & Fuels

Calcite Wettability in the Presence of Dissolved Mg2+ and SO42-

J. Generosi et al.

ENERGY & FUELS (2017)

Article Chemistry, Physical

Atomistic simulation of calcite interaction with ionic species and oil components in water-flooding

A. O. Alghamdi et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2017)

Article Chemistry, Physical

Understanding the role of brine ionic composition on oil recovery by assessment of wettability from colloidal forces

Mohammed J. Alshakhs et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2016)

Article Chemistry, Multidisciplinary

Adsorption of asphaltenes on the calcite (10.4) surface by first-principles calculations

Raphael S. Alvim et al.

RSC ADVANCES (2016)

Article Chemistry, Physical

Mechanistic study of wettability alteration of oil-wet calcite: The effect of magnesium ions in the presence and absence of cationic surfactant

Mahvash Karimi et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2015)

Article Physics, Multidisciplinary

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

T. Thonhauser et al.

PHYSICAL REVIEW LETTERS (2015)

Article Multidisciplinary Sciences

Probing the energetics of organic-nanoparticle interactions of ethanol on calcite

Di Wu et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)

Review Physics, Multidisciplinary

van der Waals forces in density functional theory: a review of the vdW-DF method

Kristian Berland et al.

REPORTS ON PROGRESS IN PHYSICS (2015)

Article Computer Science, Software Engineering

A quasi-Newton algorithm for nonconvex, nonsmooth optimization with global convergence guarantees

Frank E. Curtis et al.

MATHEMATICAL PROGRAMMING COMPUTATION (2015)

Article Materials Science, Multidisciplinary

Pseudopotentials periodic table: From H to Pu

Andrea Dal Corso

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Chemistry, Physical

NMR characterization of hydrocarbon adsorption on calcite surfaces: A first principles study

Rochele C. A. Bevilaqua et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Modeling the Effect of Dissolved Hydrogen Sulfide on Mg2+-Water Complex on Dolomite {104} Surfaces

Zhizhang Shen et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Entropy of Molecular Binding at Solvated Mineral Surfaces

Cohn L. Freeman et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Adsorption of Molecules onto (10(1)over-bar4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

Elizabeth Escamilla-Roa et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

Article Chemistry, Physical

Wettability alteration of carbonate rocks by surfactants: A mechanistic study

Kh. Jarrahian et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2012)

Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Molecular Dynamics Studies of Fluid/Oil Interfaces for Improved Oil Recovery Processes

Lucas S. de Lara et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2012)

Article Chemistry, Physical

Hydrocarbon Adsorption on Carbonate Mineral Surfaces: A First-Principles Study with van der Waals Interactions

Vagner A. Rigo et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Chemistry, Multidisciplinary

Molecular Ordering of Ethanol at the Calcite Surface

I. S. Pasarin et al.

LANGMUIR (2012)

Article Chemistry, Physical

Structure and reactivity of the calcite-water interface

Frank Heberling et al.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2011)

Article Geochemistry & Geophysics

Vein calcite in cretaceous carbonate reservoirs of Abu Dhabi: Record of origin of fluids and diagenetic conditions

S. Morad et al.

JOURNAL OF GEOCHEMICAL EXPLORATION (2010)

Article Geosciences, Multidisciplinary

Petroleum accumulation and leakage in a deeply buried carbonate reservoir, Nispero field (Mexico)

Julien Bourdet et al.

MARINE AND PETROLEUM GEOLOGY (2010)

Article Chemistry, Multidisciplinary

A Detailed Study of Closed Calcium Carbonate Films at the Liquid-Liquid Interface

Michael Maas et al.

LANGMUIR (2009)

Article Chemistry, Multidisciplinary

Probing the organic-mineral interface at the molecular level in model biominerals

Rebecca A. Metzler et al.

LANGMUIR (2008)

Article Materials Science, Multidisciplinary

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

T. Thonhauser et al.

PHYSICAL REVIEW B (2007)

Article Physics, Multidisciplinary

Van der Waals density functional for general geometries -: art. no. 246401

M Dion et al.

PHYSICAL REVIEW LETTERS (2004)