skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

Here, progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li + deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li + ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and abmore » initio molecular dynamics simulations, and also experimental results on Li + thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li + transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1420188
Alternate Identifier(s):
OSTI ID: 1474049
Report Number(s):
SAND2018-10159J
Journal ID: ISSN 2365-0869; 7; PII: 187
Grant/Contract Number:  
AC04-94AL85000; NA-0003525; AC02-05CH11231; 7060634; AC52-06NA25296
Resource Type:
Journal Article: Published Article
Journal Name:
Topics in Current Chemistry
Additional Journal Information:
Journal Name: Topics in Current Chemistry Journal Volume: 376 Journal Issue: 2; Journal ID: ISSN 2365-0869
Publisher:
Springer
Country of Publication:
Switzerland
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Li-ion battery; Molecular dynamics simulations; Propylene carbonate; Ethylene carbonate

Citation Formats

Chaudhari, Mangesh I., Muralidharan, Ajay, Pratt, Lawrence R., and Rempe, Susan B. Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions. Switzerland: N. p., 2018. Web. doi:10.1007/s41061-018-0187-2.
Chaudhari, Mangesh I., Muralidharan, Ajay, Pratt, Lawrence R., & Rempe, Susan B. Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions. Switzerland. doi:10.1007/s41061-018-0187-2.
Chaudhari, Mangesh I., Muralidharan, Ajay, Pratt, Lawrence R., and Rempe, Susan B. Mon . "Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions". Switzerland. doi:10.1007/s41061-018-0187-2.
@article{osti_1420188,
title = {Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions},
author = {Chaudhari, Mangesh I. and Muralidharan, Ajay and Pratt, Lawrence R. and Rempe, Susan B.},
abstractNote = {Here, progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li+ deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li+ ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li+ thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li+ transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.},
doi = {10.1007/s41061-018-0187-2},
journal = {Topics in Current Chemistry},
issn = {2365-0869},
number = 2,
volume = 376,
place = {Switzerland},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1007/s41061-018-0187-2

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Molecular theory of solvated ion dynamics
journal, January 1978

  • Wolynes, Peter G.
  • The Journal of Chemical Physics, Vol. 68, Issue 2
  • DOI: 10.1063/1.435777

The Hydration Number of Li + in Liquid Water
journal, February 2000

  • Rempe, Susan B.; Pratt, Lawrence R.; Hummer, Gerhard
  • Journal of the American Chemical Society, Vol. 122, Issue 5
  • DOI: 10.1021/ja9924750

Comparison of single-ion molecular dynamics in common solvents
journal, June 2018

  • Muralidharan, A.; Pratt, L. R.; Chaudhari, M. I.
  • The Journal of Chemical Physics, Vol. 148, Issue 22
  • DOI: 10.1063/1.5023121

Vertically-Aligned Carbon Nanotube Arrays as Binder-Free Supports for Nickel Cobaltite based Faradaic Supercapacitor Electrodes
journal, May 2017


Dielectric properties and relaxation in ethylene carbonate and propylene carbonate
journal, September 1972

  • Payne, Richard; Theodorou, Ignatius E.
  • The Journal of Physical Chemistry, Vol. 76, Issue 20
  • DOI: 10.1021/j100664a019

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009


Interfaces of propylene carbonate
journal, March 2013

  • You, Xinli; Chaudhari, Mangesh I.; Pratt, Lawrence R.
  • The Journal of Chemical Physics, Vol. 138, Issue 11
  • DOI: 10.1063/1.4794792

The dielectric studies on some substituted esters
journal, January 2008

  • Hosamani, Mohan T.; Ayachit, Narasimha H.; Deshpande, D. K.
  • Journal of Molecular Liquids, Vol. 137, Issue 1-3
  • DOI: 10.1016/j.molliq.2007.03.002

Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer
journal, July 2017

  • Muralidharan, Ajay; Chaudhari, Mangesh; Rempe, Susan
  • ECS Transactions, Vol. 77, Issue 11
  • DOI: 10.1149/07711.1155ecst

Molecular Dynamics Simulation Study of Dielectric Relaxation in Aqueous Poly(ethylene oxide) Solutions
journal, March 2002

  • Borodin, Oleg; Bedrov, Dmitry; Smith, Grant D.
  • Macromolecules, Vol. 35, Issue 6
  • DOI: 10.1021/ma011361h

Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n -pentanol
journal, November 2012

  • Zhu, P.; Pratt, L. R.; Papadopoulos, K. D.
  • The Journal of Chemical Physics, Vol. 137, Issue 17
  • DOI: 10.1063/1.4764296

Hydration Structure and Free Energy of Biomolecularly Specific Aqueous Dications, Including Zn 2+ and First Transition Row Metals
journal, February 2004

  • Asthagiri, D.; Pratt, Lawrence R.; Paulaitis, Michael E.
  • Journal of the American Chemical Society, Vol. 126, Issue 4
  • DOI: 10.1021/ja0382967

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
journal, March 2011

  • Ganesh, P.; Jiang, De-en; Kent, P. R. C.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 12
  • DOI: 10.1021/jp2003529

Influence of surface topology and electrostatic potential on water/electrode systems
journal, January 1995

  • Siepmann, J. Ilja; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 102, Issue 1
  • DOI: 10.1063/1.469429

Li + Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations
journal, July 2017

  • Bedrov, Dmitry; Borodin, Oleg; Hooper, Justin B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 30
  • DOI: 10.1021/acs.jpcc.7b04247

Critical Point and Vapor Pressure Measurements for Nine Compounds by a Low Residence Time Flow Method
journal, July 2002

  • Wilson, Grant M.; VonNiederhausern, David M.; Giles, Neil F.
  • Journal of Chemical & Engineering Data, Vol. 47, Issue 4
  • DOI: 10.1021/je0100995

Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents
journal, April 2010

  • Tasaki, Ken; Harris, Stephen J.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 17
  • DOI: 10.1021/jp100013h

Structure of Liquid Propionitrile at Interfaces. 1. Molecular Dynamics Simulations
journal, February 2012

  • Liu, Shule; Hu, Zhonghan; Weeks, John D.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 6
  • DOI: 10.1021/jp211060s

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010

  • Leung, Kevin; Budzien, Joanne L.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 25
  • DOI: 10.1039/b925853a

The hydration number of Na+ in liquid water
journal, July 2001


Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
journal, November 2015


Intermolecular orientations in liquid acetonitrile: New insights based on diffraction measurements and all-atom simulations
journal, January 2017


Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer
journal, September 2006


Simulation of electric double layer capacitors with mesoporous electrodes: Effects of morphology and electrolyte permittivity
journal, July 2011


Non-symmetrical dielectric relaxation behaviour arising from a simple empirical decay function
journal, January 1970

  • Williams, Graham; Watts, David C.
  • Transactions of the Faraday Society, Vol. 66
  • DOI: 10.1039/tf9706600080

Acetonitrile on Silica Surfaces and at Its Liquid−Vapor Interface: Structural Correlations and Collective Dynamics
journal, May 2010

  • Hu, Zhonghan; Weeks, John D.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 22
  • DOI: 10.1021/jp100350y

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics
journal, January 2015

  • Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 4
  • DOI: 10.1021/jp508184f

Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore
journal, April 2012

  • Cheng, Liwen; Morrone, Joseph A.; Berne, B. J.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 17
  • DOI: 10.1021/jp301007k

Solvation Structure of Li + in Concentrated LiPF 6 −Propylene Carbonate Solutions
journal, June 2007

  • Kameda, Yasuo; Umebayashi, Yasuhiro; Takeuchi, Munetaka
  • The Journal of Physical Chemistry B, Vol. 111, Issue 22
  • DOI: 10.1021/jp072597b

Octa-Coordination and the Aqueous Ba 2+ Ion
journal, July 2015

  • Chaudhari, Mangesh I.; Soniat, Marielle; Rempe, Susan B.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 28
  • DOI: 10.1021/acs.jpcb.5b03050

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

  • Parrinello, M.; Rahman, A.
  • Journal of Applied Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.328693

Dielectric response and collective dynamics of acetonitrile
journal, December 2015


Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990


Carbon Nanotubes--the Route Toward Applications
journal, August 2002

  • Baughman, Ray H.; Zakhidov, Anvar A.; de Heer, Walt A.
  • Science, Vol. 297, Issue 5582, p. 787-792
  • DOI: 10.1126/science.1060928

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry
journal, January 2016

  • Borodin, Oleg; Olguin, Marco; Ganesh, P.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 1
  • DOI: 10.1039/C5CP05121E

On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers
journal, March 2017


Nonlinear dielectric response of polar liquids
journal, June 2015

  • Matyushov, Dmitry V.
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922933

Structure and polarization near the Li + ion in ethylene and propylene carbonates
journal, October 2017

  • Pollard, Travis P.; Beck, Thomas L.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4992788

Physicochemical properties of binary solutions of propylene carbonate–acetonitrile in the range of 253.15–313.15 K
journal, April 2017


Interfacial Organization of Acetonitrile: Simulation and Experiment
journal, August 2010

  • Ding, Feng; Hu, Zhonghan; Zhong, Qin
  • The Journal of Physical Chemistry C, Vol. 114, Issue 41
  • DOI: 10.1021/jp104597z

Electric-field-controlled water and ion permeation of a hydrophobic nanopore
journal, June 2005

  • Dzubiella, J.; Hansen, J. -P.
  • The Journal of Chemical Physics, Vol. 122, Issue 23
  • DOI: 10.1063/1.1927514

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation
journal, November 2007

  • Zhang, Liqun; Greenfield, Michael L.
  • The Journal of Chemical Physics, Vol. 127, Issue 19
  • DOI: 10.1063/1.2799189

Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation
journal, June 2015

  • Schütter, Christoph; Husch, Tamara; Korth, Martin
  • The Journal of Physical Chemistry C, Vol. 119, Issue 24
  • DOI: 10.1021/acs.jpcc.5b02113

Lithium Ethylene Dicarbonate Identified as the Primary Product of Chemical and Electrochemical Reduction of EC in 1.2 M LiPF 6 /EC:EMC Electrolyte
journal, September 2005

  • Zhuang, Guorong V.; Xu, Kang; Yang, Hui
  • The Journal of Physical Chemistry B, Vol. 109, Issue 37
  • DOI: 10.1021/jp052474w

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer
journal, September 2016


The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Ab initio molecular dynamics calculations of ion hydration free energies
journal, May 2009

  • Leung, Kevin; Rempe, Susan B.; von Lilienfeld, O. Anatole
  • The Journal of Chemical Physics, Vol. 130, Issue 20
  • DOI: 10.1063/1.3137054

Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests
journal, September 2009

  • Yang, Lu; Fishbine, Brian H.; Migliori, Albert
  • Journal of the American Chemical Society, Vol. 131, Issue 34
  • DOI: 10.1021/ja9044554

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics
journal, July 2016

  • Kumar, Narendra; Seminario, Jorge M.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 30
  • DOI: 10.1021/acs.jpcc.6b03709

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations
journal, November 2015

  • You, Xinli; Chaudhari, Mangesh I.; Rempe, Susan B.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09561

Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents
journal, January 2015

  • Husch, Tamara; Korth, Martin
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 35
  • DOI: 10.1039/C5CP02937F

X-Ray absorption spectroscopy of LiBF 4 in propylene carbonate: a model lithium ion battery electrolyte
journal, January 2014

  • Smith, Jacob W.; Lam, Royce K.; Sheardy, Alex T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 43
  • DOI: 10.1039/C4CP03240C

Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries
journal, September 2014


AIMD Results for a Concentrated Solution of Tetra-ethylammonium Tetra-fluoroborate in Propylene Carbonate
journal, July 2015


Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding
journal, November 2008

  • Varma, Sameer; Rempe, Susan B.
  • Journal of the American Chemical Society, Vol. 130, Issue 46
  • DOI: 10.1021/ja803575y

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

Dielectric Relaxation and Solvation Dynamics of Water in Complex Chemical and Biological Systems
journal, June 2000

  • Nandi, Nilashis; Bhattacharyya, Kankan; Bagchi, Biman
  • Chemical Reviews, Vol. 100, Issue 6
  • DOI: 10.1021/cr980127v

The Dielectric Constant of Water and the Saturation Effect
journal, April 1951


Generalizations of the Fuoss approximation for ion pairing
journal, February 2011

  • Zhu, P.; You, X.; Pratt, L. R.
  • The Journal of Chemical Physics, Vol. 134, Issue 5
  • DOI: 10.1063/1.3544680

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth
journal, December 2010

  • Jiao, Dian; Leung, Kevin; Rempe, Susan B.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 2
  • DOI: 10.1021/ct100431m

Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern
journal, January 2011

  • Centeno, Teresa A.; Sereda, Olha; Stoeckli, Fritz
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 27
  • DOI: 10.1039/c1cp20748b

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte
journal, July 2014

  • Borodin, Oleg; Bedrov, Dmitry
  • The Journal of Physical Chemistry C, Vol. 118, Issue 32
  • DOI: 10.1021/jp504598n

Inner shell definition and absolute hydration free energy of K + (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics
journal, January 2004

  • Rempe, Susan B.; Asthagiri, D.; Pratt, Lawrence R.
  • Phys. Chem. Chem. Phys., Vol. 6, Issue 8
  • DOI: 10.1039/B313756B

Dielectric Properties of Organic Solvents in an Electric Field
journal, January 2017

  • Daniels, Isaak N.; Wang, Zhenxing; Laird, Brian B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 2
  • DOI: 10.1021/acs.jpcc.6b10896

An effective pair potential for liquid acetonitrile
journal, June 1983


Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014


Intermolecular structure and hydrogen-bonding in liquid 1,2-propylene carbonate and 1,2-glycerol carbonate determined by neutron scattering
journal, January 2017

  • Delavoux, Yoan M.; Gilmore, Mark; Atkins, Martin P.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 4
  • DOI: 10.1039/C6CP07790K

Organic Carbonates as Solvents in Synthesis and Catalysis
journal, August 2010

  • Schäffner, Benjamin; Schäffner, Friederike; Verevkin, Sergey P.
  • Chemical Reviews, Vol. 110, Issue 8
  • DOI: 10.1021/cr900393d

Monte Carlo simulations of liquid acetonitrile with a three-site model
journal, March 1988


Erratum: “Interfaces of propylene carbonate” [J. Chem. Phys. 138, 114708 (2013)]
journal, June 2015

  • You, Xinli; Chaudhari, Mangesh I.; Pratt, Lawrence R.
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4923293

Dielectric constant of water at high electric fields: Molecular dynamics study
journal, April 1999

  • Yeh, In-Chul; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 110, Issue 16
  • DOI: 10.1063/1.478698

Electrochemical interface between an ionic liquid and a model metallic electrode
journal, February 2007

  • Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A.
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2464084

Comment on “Nonlinear dielectric response of polar liquids” [J. Chem. Phys. 142, 244502 (2015)]
journal, February 2016

  • Fulton, Robert L.
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942353

Response to “Comment on ‘Nonlinear dielectric response of polar liquids”’ [J. Chem. Phys. 144, 087101 (2016)]
journal, February 2016

  • Matyushov, Dmitry V.
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942354

Structure and Dynamics of Trimethylacetonitrile at the Silica/Vapor, Silica/Liquid, and Liquid/Vapor Interfaces
journal, March 2012

  • Ding, Feng; Rivera, Christopher A.; Zhong, Qin
  • The Journal of Physical Chemistry C, Vol. 116, Issue 12
  • DOI: 10.1021/jp2121615

Supercapacitors using Pure Single-walled Carbon Nanotubes
journal, June 2009


A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

LINCS: A linear constraint solver for molecular simulations
journal, September 1997


Molecular dynamics simulation and X—ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase
journal, July 2001


Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations
journal, December 2010


RISM calculation of the structure of liquid acetonitrile
journal, July 1978


Ion selectivity from local configurations of ligands in solutions and ion channels
journal, January 2010


Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion
journal, November 2016

  • Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00824

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential
journal, February 2012

  • Petersen, Matt K.; Kumar, Revati; White, Henry S.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 7
  • DOI: 10.1021/jp210252g

Nitriles at Silica Interfaces Resemble Supported Lipid Bilayers
journal, August 2016


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Utility of chemical computations in predicting solution free energies of metal ions
journal, June 2017


Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
journal, March 2015

  • Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 13
  • DOI: 10.1021/acs.jpcc.5b01228

Dielectric saturation of liquid propylene carbonate in electrical energy storage applications
journal, January 2010

  • Yang, Lu; Fishbine, Brian H.; Migliori, Albert
  • The Journal of Chemical Physics, Vol. 132, Issue 4
  • DOI: 10.1063/1.3294560

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
journal, August 2009

  • Borodin, Oleg
  • The Journal of Physical Chemistry B, Vol. 113, Issue 33
  • DOI: 10.1021/jp905220k

Evaluation of the constant potential method in simulating electric double-layer capacitors
journal, November 2014

  • Wang, Zhenxing; Yang, Yang; Olmsted, David L.
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4899176

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water
journal, January 2008

  • Sabo, Dubravko; Varma, Sameer; Martin, Marcus G.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 3
  • DOI: 10.1021/jp075459v

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
journal, April 2013

  • Borodin, Oleg; Zhuang, Guorong V.; Ross, Philip N.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 15
  • DOI: 10.1021/jp4000494

Neutron Scattering Studies of the Hydration Structure of Li +
journal, January 2015

  • Mason, P. E.; Ansell, S.; Neilson, G. W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 5
  • DOI: 10.1021/jp511508n

Is Water the Universal Solvent for Life?
journal, October 2012


Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate
journal, August 2015

  • Arslanargin, Ayse; Powers, August; Beck, Thomas L.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b06891

Ion-Specific Effects in Carboxylate Binding Sites
journal, November 2016

  • Stevens, Mark J.; Rempe, Susan L. B.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 49
  • DOI: 10.1021/acs.jpcb.6b10641

Quasi-chemical theory and implicit solvent models for simulations
conference, January 1999

  • Pratt, Lawrence R.; Rempe, Susan B.
  • SIMULATION AND THEORY OF ELECTROSTATIC INTERACTIONS IN SOLUTION
  • DOI: 10.1063/1.1301528

    Works referencing / citing this record:

    Structures and dynamic properties of the LiPF 6 electrolytic solution under electric fields – a theoretical study
    journal, January 2019

    • Liu, Man; Chimtali, Peter J.; Huang, Xue-bin
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 24
    • DOI: 10.1039/c9cp00561g