4.6 Article

The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations

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。
Review Chemistry, Multidisciplinary

Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Hsiu-Wen Wang et al.

Summary: Our understanding of mineral nucleation process is shifting from thermodynamic aspects to mechanistic study influenced by solvation structures of ions. Studying how atomic and molecular interactions respond to changing solution composition and interface nature helps understand rate-limiting reactions and processes. Recent advances in experimental and computational approaches of aqueous solutions and mineral-liquid interfaces have shed light on the influence on nucleation rates and growth behavior in both homogeneous and heterogeneous environments.

CRYSTAL GROWTH & DESIGN (2022)

Article Chemistry, Physical

The good, the bad, and the hidden in neutron scattering and molecular dynamics of ionic aqueous solutions

Denys Biriukov et al.

Summary: This study characterizes a concentrated CaCl2 solution and investigates ion pairing using neutron diffraction, chloride isotopic substitution, and molecular dynamics simulations. The dominant type of ion pairing is found to be solvent-shared, while contact ion pairing is insignificant even at high concentrations. Results also show that existing molecular dynamics models accurately reproduce most of the experimental data, but they tend to overestimate the extent of ion pairing.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study

L. M. Anovitz et al.

Summary: This study investigates the effects of salt concentration and chemistry on nanoparticle aggregate structures. The results show that aggregation increases with increased solute concentration and cation radius, but reverses at higher concentrations. Understanding these effects provides valuable insights into the microscopic origin of slurry rheology in legacy wastes at the Hanford and Savannah River sites.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Article Materials Science, Multidisciplinary

Crossroads in the renaissance of rechargeable aqueous zinc batteries

Junhua Song et al.

Summary: Aqueous zinc batteries are dominating the primary battery market with alkaline chemistries and are now being developed as rechargeable devices for grid-scale energy storage applications. Significant progress has been made in improving cyclability in alkaline, neutral, and mild acidic systems, with a focus on static closed cell designs in this review. Challenges and advancements in developing highly rechargeable alkaline and mild acidic batteries are examined, while flow batteries and open systems like zinc-air batteries are excluded due to space constraints.

MATERIALS TODAY (2021)

Article Chemistry, Physical

Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution

Nikhil Rampal et al.

Summary: The study investigates the speciation and reactivity of aqueous zinc chloride solutions using neutron diffraction and isotopic substitution measurements to calibrate molecular dynamics simulations. It is found that in concentrated solutions, solvent-separated ion complexes dominate the extended solvation environment, enhancing both the thermodynamic stability and the free energy of activation for interconversion of species.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Man Thi Hong Nguyen et al.

Summary: The experiment observed that there are practically identical number densities in solutions of lithium and sodium chloride at equal molalities, which is attributed to the similar hydration and hydrogen bonding of Li+ and Na+ in the solution. On the other hand, the regular behavior of number density differences between NaCl and KCl solutions, as well as between LiCl and KCl solutions, showed lower number densities for larger cations.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Electrochemistry

A perspective of ZnCl2 electrolytes: The physical and electrochemical properties

Xiulei Ji

Summary: Molten ZnCl2 hydrates are ionic liquids with intriguing physical and electrochemical properties, suitable for use as electrolytes in Zn metal batteries. Understanding the properties of molten ZnCl2 hydrates is crucial for designing high-performance electrolytes.

ESCIENCE (2021)

Review Chemistry, Physical

Ionic liquids synthesis and applications: An overview

Sandip K. Singh et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

Article Chemistry, Physical

Electrochemical intercalation of anions in graphite for high-voltage aqueous zinc battery

Huang Zhang et al.

JOURNAL OF POWER SOURCES (2020)

Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Enabling Natural Graphite in High-Voltage Aqueous Graphite || Zn Metal Dual-Ion Batteries

Ismael A. Rodriguez-Perez et al.

ADVANCED ENERGY MATERIALS (2020)

Article Chemistry, Multidisciplinary

ZnCl2 Water-in-Salt Electrolyte Transforms the Performance of Vanadium Oxide as a Zn Battery Cathode

Lu Zhang et al.

ADVANCED FUNCTIONAL MATERIALS (2019)

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Physical

Highly reversible zinc metal anode for aqueous batteries

Fei Wang et al.

NATURE MATERIALS (2018)

Article Multidisciplinary Sciences

Supersaturated calcium carbonate solutions are classical

Katja Henzler et al.

SCIENCE ADVANCES (2018)

Article Geosciences, Multidisciplinary

ON CLASSICAL AND NON-CLASSICAL VIEWS ON NUCLEATION

Denis Gebauer et al.

AMERICAN JOURNAL OF SCIENCE (2018)

Article Chemistry, Multidisciplinary

A ZnCl2 water-in-salt electrolyte for a reversible Zn metal anode

Chong Zhang et al.

CHEMICAL COMMUNICATIONS (2018)

Article Chemistry, Inorganic & Nuclear

Crystalline and Liquid Structure of Zinc Chloride Trihydrate: A Unique Ionic Liquid

Robert J. Wilcox et al.

INORGANIC CHEMISTRY (2015)

Article Multidisciplinary Sciences

Water-in-salt electrolyte enables high-voltage aqueous lithium-ion chemistries

Liumin Suo et al.

SCIENCE (2015)

Article Crystallography

Crystal structures of ZnCl2•2.5H2O, ZnCl2•3H2O and ZnCl2•4.5H2O

Erik Hennings et al.

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2014)

Article Chemistry, Physical

Ionic liquid electrolytes as a platform for rechargeable metal-air batteries: a perspective

Mega Kar et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

Eva Pluharova et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Multidisciplinary Sciences

Microscopic Evidence for Liquid-Liquid Separation in Supersaturated CaCO3 Solutions

Adam F. Wallace et al.

SCIENCE (2013)

Article Computer Science, Interdisciplinary Applications

Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh

W. Michael Brown et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Physical

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

K. Lopata et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

Takeshi Noro et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Multidisciplinary Sciences

Stable prenucleation mineral clusters are liquid-like ionic polymers

Raffaella Demichelis et al.

NATURE COMMUNICATIONS (2011)

Article Computer Science, Interdisciplinary Applications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Article Chemistry, Physical

Spotlight on ionic liquids

Edward W. Castner et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

A Molecular Dynamics Study of Alkaline Earth Metal-Chloride Complexation in Aqueous Solution

James P. Larentzos et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Review Chemistry, Multidisciplinary

Ion pairing

Yizhak Marcus et al.

CHEMICAL REVIEWS (2006)

Review Chemistry, Physical

Air and water stable ionic liquids in physical chemistry

Frank Endres et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

A XANES and EXAFS study of hydration and ion pairing in ambient aqueous MnBr2 solutions

YS Chen et al.

JOURNAL OF SOLUTION CHEMISTRY (2005)

Article Instruments & Instrumentation

ATHENA, ARTEMIS, HEPHAESTUS:: data analysis for X-ray absorption spectroscopy using IFEFFIT

B Ravel et al.

JOURNAL OF SYNCHROTRON RADIATION (2005)