Multiscale Theory in the Molecular Simulation of Electrolyte Solutions

The Journal of Physical Chemistry B ◽

10.1021/jp410310m ◽

2014 ◽

Vol 118 (28) ◽

pp. 7730-7738 ◽

Author(s):

W. Zhang ◽

X. You ◽

L. R. Pratt

Keyword(s):

Molecular Simulation ◽

Electrolyte Solutions

Download Full-text

Molecular simulation of osmosis, reverse osmosis, and electro-osmosis in aqueous and methanolic electrolyte solutions

Molecular Physics ◽

10.1080/002689798166729 ◽

1998 ◽

Vol 95 (3) ◽

pp. 401-408 ◽

Author(s):

S. MURAD K. ODER J. LIN

Keyword(s):

Reverse Osmosis ◽

Molecular Simulation ◽

Electrolyte Solutions ◽

Electro Osmosis

Download Full-text

Molecular Simulation of Ion-Specific Effects in Confined Electrolyte Solutions Using Polarizable Forcefields

The Journal of Physical Chemistry C ◽

10.1021/jp103880s ◽

2010 ◽

Vol 114 (28) ◽

pp. 12245-12257 ◽

Author(s):

P.-A. Cazade ◽

J. Dweik ◽

B. Coasne ◽

F. Henn ◽

J. Palmeri

Keyword(s):

Molecular Simulation ◽

Electrolyte Solutions ◽

Specific Effects

Download Full-text

Molecular simulation of osmosis, reverse osmosis, and electro-osmosis in aqueous and methanolic electrolyte solutions

Molecular Physics ◽

10.1080/00268979809483173 ◽

1998 ◽

Vol 95 (3) ◽

pp. 401-408 ◽

Author(s):

S. MURAD ◽

K. ODER ◽

J. LIN

Keyword(s):

Reverse Osmosis ◽

Molecular Simulation ◽

Electrolyte Solutions ◽

Electro Osmosis

Download Full-text

Multi-Scale Theory in the Molecular Simulation of Electrolyte Solutions

ECS Meeting Abstracts ◽

10.1149/ma2015-01/31/1767 ◽

2015 ◽

Keyword(s):

Molecular Simulation ◽

Electrolyte Solutions ◽

Scale Theory ◽

Download Full-text

Molecular Simulation of Vapor-Liquid Equilibrium in Mixed Solvent Electrolyte Solutions

Condensed Matter Theories ◽

10.1007/978-1-4615-2934-7_40 ◽

1993 ◽

pp. 449-460

Author(s):

Peter T. Cummings

Keyword(s):

Molecular Simulation ◽

Mixed Solvent ◽

Electrolyte Solutions ◽

Liquid Equilibrium ◽

Vapor Liquid Equilibrium ◽

Download Full-text

Molecular simulation of membrane based separations of ethanolic electrolyte solutions

Fluid Phase Equilibria ◽

10.1016/s0378-3812(01)00439-3 ◽

2001 ◽

Vol 183-184 ◽

pp. 279-287 ◽

Author(s):

H. Yan ◽

S. Murad ◽

E. Enciso

Keyword(s):

Molecular Simulation ◽

Electrolyte Solutions

Download Full-text

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Topics in Current Chemistry Collections - Modeling Electrochemical Energy Storage at the Atomic Scale ◽

10.1007/978-3-030-00593-1_3 ◽

2018 ◽

pp. 53-77

Author(s):

Mangesh I. Chaudhari ◽

Ajay Muralidharan ◽

Lawrence R. Pratt ◽

Susan B. Rempe

Keyword(s):

Molecular Simulation ◽

Propylene Carbonate ◽

Ethylene Carbonate ◽

Electrolyte Solutions ◽

Download Full-text

Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.03.006 ◽

2018 ◽

Vol 466 ◽

pp. 19-30 ◽

Author(s):

William R. Smith ◽

Ivo Nezbeda ◽

Jiří Kolafa ◽

Filip Moučka

Keyword(s):

Thermodynamic Properties ◽

Molecular Simulation ◽

Recent Progress ◽

Aqueous Electrolyte ◽

Electrolyte Solutions ◽

Aqueous Electrolyte Solutions

Download Full-text

An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO2 Reactive Absorption

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b00302 ◽

2019 ◽

Vol 123 (18) ◽

pp. 4074-4086 ◽

Author(s):

Javad Noroozi ◽

William R. Smith

Keyword(s):

Molecular Simulation ◽

Chemical Reaction ◽

Electrolyte Solutions ◽

Simulation Methodology ◽

Reactive Absorption

Download Full-text

Solvation in high-temperature electrolyte solutions. I. Hydration shell behavior from molecular simulation

The Journal of Chemical Physics ◽

10.1063/1.478150 ◽

1999 ◽

Vol 110 (2) ◽

pp. 1064-1074 ◽

Author(s):

A. A. Chialvo ◽

P. T. Cummings ◽

J. M. Simonson ◽

R. E. Mesmer

Keyword(s):

High Temperature ◽

Molecular Simulation ◽

Hydration Shell ◽

Electrolyte Solutions

Download Full-text