Helmholtz Capacitance of Aqueous NaCl Solutions at the Au(100) Electrode from Polarizable and Nonpolarizable Molecular Dynamics Simulations

Park, Suehyun; McDaniel, Jesse G.

doi:10.1021/acs.jpcc.2c04910

Helmholtz Capacitance of Aqueous NaCl Solutions at the Au(100) Electrode from Polarizable and Nonpolarizable Molecular Dynamics Simulations

Journal Article · 19 September 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c04910· OSTI ID:1978078

Park, Suehyun ^[1]; ^[2]

School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States; OSTI
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States

Not provided.

Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020279

OSTI ID:: 1978078

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 38 Vol. 126; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (95)

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics Goldsmith, Zachary K.; Calegari Andrade, Marcos F.; Selloni, Annabella Chemical Science, Vol. 12, Issue 16 https://doi.org/10.1039/d1sc00354b	journal	January 2021
The electrical double layer: recent experimental and theoretical developments Parsons, Roger Chemical Reviews, Vol. 90, Issue 5 https://doi.org/10.1021/cr00103a008	journal	July 1990
An atomistic view of electrochemistry Kolb, D. M. Surface Science, Vol. 500, Issue 1-3 https://doi.org/10.1016/s0039-6028(01)01583-7	journal	March 2002
Reconstruction phenomena at metal-electrolyte interfaces Kolb, D. Progress in Surface Science, Vol. 51, Issue 2 https://doi.org/10.1016/0079-6816(96)00002-0	journal	February 1996
The metal-liquid electrolyte interface Parsons, R. Solid State Ionics, Vol. 94, Issue 1-4 https://doi.org/10.1016/s0167-2738(96)00508-5	journal	February 1997
Theoretical investigations of a platinum–water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations Hardikar, R. P.; Mondal, Unmesh; Thakkar, Foram M. Physical Chemistry Chemical Physics, Vol. 21, Issue 44 https://doi.org/10.1039/c9cp03558c	journal	January 2019
Surface reconstruction in electrochemistry: Au(100-(5 × 20), Au(111)-(1 × 23) and Au(110)-(1 × 2) Kolb, D. M.; Schneider, J. Electrochimica Acta, Vol. 31, Issue 8 https://doi.org/10.1016/0013-4686(86)80005-6	journal	August 1986
Molecular dynamics simulations of the electrical double layer at 1 M potassium halide solution/Hg electrode interfaces Dimitrov, Dimitar I.; Raev, Nikola D.; Semerdzhiev, Khristo I. Physical Chemistry Chemical Physics, Vol. 3, Issue 3 https://doi.org/10.1039/b006811j	journal	January 2001
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation Eastman, Peter; Friedrichs, Mark S.; Chodera, John D. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300857j	journal	November 2012
Structure and phases of the Au(001) surface: X-ray scattering measurements Mochrie, S. G. J.; Zehner, D. M.; Ocko, B. M. Physical Review Letters, Vol. 64, Issue 24 https://doi.org/10.1103/physrevlett.64.2925	journal	June 1990
Theoretical insights into the structure and reactivity of the aqueous/metal interface Taylor, Christopher D.; Neurock, Matthew Current Opinion in Solid State and Materials Science, Vol. 9, Issue 1-2 https://doi.org/10.1016/j.cossms.2006.03.007	journal	February 2005
Computer simulation of electron transfer processes across the electrode\|electrolyte interface: a treatment of solvent and electrode polarizability Calhoun, August; Voth, Gregory A. Journal of Electroanalytical Chemistry, Vol. 450, Issue 2 https://doi.org/10.1016/s0022-0728(97)00644-x	journal	June 1998
Anomalous dielectric response of nanoconfined water Mondal, Sayantan; Bagchi, Biman The Journal of Chemical Physics, Vol. 154, Issue 4 https://doi.org/10.1063/5.0032879	journal	January 2021
Potential-Dependent Reorientation of Water Molecules at an Electrode/Electrolyte Interface Studied by Surface-Enhanced Infrared Absorption Spectroscopy Ataka, Ken-ichi; Yotsuyanagi, Takao; Osawa, Masatoshi The Journal of Physical Chemistry, Vol. 100, Issue 25 https://doi.org/10.1021/jp953636z	journal	January 1996
Calculation of solvent free energies for heterogeneous electron transfer at the water–metal interface: Classical versus quantum behavior Straus, Jay B.; Calhoun, August; Voth, Gregory A. The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469431	journal	January 1995
The crystallographic orientation of gold surfaces at the gold-aqueous solution interphases Hamelin, A. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 142, Issue 1-2 https://doi.org/10.1016/s0022-0728(82)80023-5	journal	December 1982
Atom-Resolved EC-STM Studies of Anion Adsorption at Well-Defined Surfaces: Pd(111) in Sulfuric Acid Solution Kim, Youn-Geun; Soriaga, Joseph B.; Vigh, Gyula Journal of Colloid and Interface Science, Vol. 227, Issue 2 https://doi.org/10.1006/jcis.2000.6889	journal	July 2000
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Water at Interfaces Björneholm, Olle; Hansen, Martin H.; Hodgson, Andrew Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00045	journal	April 2016
Dielectric permittivity profiles of confined polar fluids Ballenegger, V.; Hansen, J. -P. The Journal of Chemical Physics, Vol. 122, Issue 11 https://doi.org/10.1063/1.1845431	journal	March 2005
Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids Park, Suehyun; McDaniel, Jesse G. The Journal of Chemical Physics, Vol. 152, Issue 7 https://doi.org/10.1063/1.5144260	journal	February 2020
Universal Reduction in Dielectric Response of Confined Fluids Motevaselian, Mohammad H.; Aluru, Narayana R. ACS Nano, Vol. 14, Issue 10 https://doi.org/10.1021/acsnano.0c03173	journal	September 2020
Adsorption of Na ⁺ and Cl ⁻ at the charged water–platinum interface Rose, Daniel A.; Benjamin, Ilan The Journal of Chemical Physics, Vol. 98, Issue 3 https://doi.org/10.1063/1.464210	journal	February 1993
Potential Dependent Organization of Water at the Electrified Metal−Liquid Interface Schultz, Zachary D.; Shaw, Scott K.; Gewirth, Andrew A. Journal of the American Chemical Society, Vol. 127, Issue 45 https://doi.org/10.1021/ja0543393	journal	November 2005
GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100) Wright, Louise B.; Rodger, P. Mark; Corni, Stefano Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct301018m	journal	February 2013
Electron Spectroscopy of Aqueous Solution Interfaces Reveals Surface Enhancement of Halides Ghosal, S. Science, Vol. 307, Issue 5709 https://doi.org/10.1126/science.1106525	journal	January 2005
Electronic Effects in the Electric Double Layer Schmickler, Wolfgang Chemical Reviews, Vol. 96, Issue 8 https://doi.org/10.1021/cr940408c	journal	January 1996
Structure and Dynamics at the Liquid Mercury−Water Interface Böcker, Josef; Gurskii, Zinovii; Heinzinger, Karl The Journal of Physical Chemistry, Vol. 100, Issue 36 https://doi.org/10.1021/jp961065k	journal	January 1996
Anomalously low dielectric constant of confined water Fumagalli, L.; Esfandiar, A.; Fabregas, R. Science, Vol. 360, Issue 6395 https://doi.org/10.1126/science.aat4191	journal	June 2018
A polarizable model of water for molecular dynamics simulations of biomolecules Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor V. Chemical Physics Letters, Vol. 418, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.10.135	journal	January 2006
Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis Zope, B. N.; Hibbitts, D. D.; Neurock, M. Science, Vol. 330, Issue 6000 https://doi.org/10.1126/science.1195055	journal	September 2010
Vibration spectroscopy of water on stepped gold surfaces Ibach, Harald Surface Science, Vol. 604, Issue 3-4 https://doi.org/10.1016/j.susc.2009.11.034	journal	February 2010
Microscopic dynamics of charge separation at the aqueous electrochemical interface Kattirtzi, John A.; Limmer, David T.; Willard, Adam P. Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1700093114	journal	July 2017
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic Limmer, David T.; Willard, Adam P.; Madden, Paul Proceedings of the National Academy of Sciences, Vol. 110, Issue 11 https://doi.org/10.1073/pnas.1301596110	journal	February 2013
Water Diffusion and Clustering on Pd(111) Mitsui, T. Science, Vol. 297, Issue 5588 https://doi.org/10.1126/science.1075095	journal	September 2002
Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics Tu, Yi-Jung; Delmerico, Samuel; McDaniel, Jesse G. The Journal of Physical Chemistry C, Vol. 124, Issue 5 https://doi.org/10.1021/acs.jpcc.0c00299	journal	January 2020
The structure and crystallization of thin water films on Pt(111) Zimbitas, G.; Haq, S.; Hodgson, A. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2060691	journal	November 2005
Kinetic Evidence That the Solvent Barrier for Electron Transfer Is Absent in the Electric Double Layer Bangle, Rachel E.; Schneider, Jenny; Conroy, Daniel T. Journal of the American Chemical Society, Vol. 142, Issue 35 https://doi.org/10.1021/jacs.0c05226	journal	July 2020
Interfacial water asymmetry at ideal electrochemical interfaces Shandilya, Abhishek; Schwarz, Kathleen; Sundararaman, Ravishankar The Journal of Chemical Physics, Vol. 156, Issue 1 https://doi.org/10.1063/5.0076038	journal	January 2022
Water Dielectric Effects in Planar Confinement Schlaich, Alexander; Knapp, Ernst W.; Netz, Roland R. Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.048001	journal	July 2016
The surface state and the potential of zero charge of gold (100): a further assessment Hamelin, A. Journal of Electroanalytical Chemistry, Vol. 386, Issue 1-2 https://doi.org/10.1016/0022-0728(95)03833-3	journal	April 1995
Influence of surface topology and electrostatic potential on water/electrode systems Siepmann, J. Ilja; Sprik, Michiel The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469429	journal	January 1995
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure Taylor, Christopher D.; Wasileski, Sally A.; Filhol, Jean-Sebastien Physical Review B, Vol. 73, Issue 16 https://doi.org/10.1103/physrevb.73.165402	journal	April 2006
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy Velasco-Velez, J. -J.; Wu, C. H.; Pascal, T. A. Science, Vol. 346, Issue 6211 https://doi.org/10.1126/science.1259437	journal	October 2014
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field Yu, Haibo; Whitfield, Troy W.; Harder, Edward Journal of Chemical Theory and Computation, Vol. 6, Issue 3 https://doi.org/10.1021/ct900576a	journal	January 2010
Interaction of Water Molecule with Au(111) and Au(110) Surfaces under the Influence of an External Electric Field Huzayyin, Ahmed; Chang, Jin Hyun; Lian, Keryn The Journal of Physical Chemistry C, Vol. 118, Issue 7 https://doi.org/10.1021/jp408001t	journal	February 2014
A modified TIP3P water potential for simulation with Ewald summation Price, Daniel J.; Brooks, Charles L. The Journal of Chemical Physics, Vol. 121, Issue 20 https://doi.org/10.1063/1.1808117	journal	November 2004
Electrochemical Surface Science Kolb, Dieter M. Angewandte Chemie International Edition, Vol. 40, Issue 7 https://doi.org/10.1002/1521-3773(20010401)40:7<1162::aid-anie1162>3.0.co;2-f	journal	April 2001
Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes Dočkal, Jan; Lísal, Martin; Moučka, Filip Journal of Molecular Liquids, Vol. 353 https://doi.org/10.1016/j.molliq.2022.118776	journal	May 2022
Water adsorption and the wetting of metal surfaces Hodgson, A.; Haq, S. Surface Science Reports, Vol. 64, Issue 9 https://doi.org/10.1016/j.surfrep.2009.07.001	journal	September 2009
Solvation of Na⁺and Cl⁻at the water–platinum (100) interface Rose, Daniel A.; Benjamin, Ilan The Journal of Chemical Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.461496	journal	November 1991
Modeling and structure of mercury-water interfaces Shelley, J. C.; Patey, G. N.; Bérard, D. R. The Journal of Chemical Physics, Vol. 107, Issue 6 https://doi.org/10.1063/1.474562	journal	August 1997
Study of the (210) face of gold in aqueous solutions Hamelin, A. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 138, Issue 2 https://doi.org/10.1016/0022-0728(82)85090-0	journal	September 1982
Properties of metal–water interfaces studied from first principles Schnur, Sebastian; Groß, Axel New Journal of Physics, Vol. 11, Issue 12 https://doi.org/10.1088/1367-2630/11/12/125003	journal	December 2009
Computer simulation of the water/platinum interface Spohr, E. The Journal of Physical Chemistry, Vol. 93, Issue 16 https://doi.org/10.1021/j100353a043	journal	August 1989
Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces Serva, Alessandra; Scalfi, Laura; Rotenberg, Benjamin The Journal of Chemical Physics, Vol. 155, Issue 4 https://doi.org/10.1063/5.0060316	journal	July 2021
Water at an electrochemical interface—a simulation study Willard, Adam P.; Reed, Stewart K.; Madden, Paul A. Faraday Discuss., Vol. 141 https://doi.org/10.1039/b805544k	journal	January 2009
The partial charge transfer Schmickler, Wolfgang; Guidelli, Rolando Electrochimica Acta, Vol. 127 https://doi.org/10.1016/j.electacta.2014.02.057	journal	May 2014
In situ scanning tunnelling microscopy of a platinum {111} surface in aqueous sulphuric acid solution Sugawara, Shizuo; Itaya, Kingo Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 85, Issue 6 https://doi.org/10.1039/f19898501351	journal	January 1989
In situ probing electrified interfacial water structures at atomically flat surfaces Li, Chao-Yu; Le, Jia-Bo; Wang, Yao-Hui Nature Materials, Vol. 18, Issue 7 https://doi.org/10.1038/s41563-019-0356-x	journal	April 2019
In situ x-ray reflectivity and diffraction studies of the Au(001) reconstruction in an electrochemical cell Ocko, B. M.; Wang, Jia; Davenport, Alison Physical Review Letters, Vol. 65, Issue 12 https://doi.org/10.1103/physrevlett.65.1466	journal	September 1990
Molecular dynamics simulation studies of the mercury-water interface Böcker, Josef; Nazmutdinov, Renat R.; Spohr, Eckhard Surface Science, Vol. 335 https://doi.org/10.1016/0039-6028(95)00408-4	journal	July 1995
Water adsorption on metal surfaces: A general picture from density functional theory studies Meng, Sheng; Wang, E. G.; Gao, Shiwu Physical Review B, Vol. 69, Issue 19 https://doi.org/10.1103/physrevb.69.195404	journal	May 2004
General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces Michaelides, A.; Ranea, V. A.; de Andres, P. L. Physical Review Letters, Vol. 90, Issue 21 https://doi.org/10.1103/physrevlett.90.216102	journal	May 2003
Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields Salanne, Mathieu Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/c4cp05550k	journal	January 2015
A computer simulation study of free energy curves in heterogeneous electron transfer Straus, Jay B.; Voth, Gregory A. The Journal of Physical Chemistry, Vol. 97, Issue 29 https://doi.org/10.1021/j100131a003	journal	July 1993
Modeling Interfacial Electron Transfer in the Double Layer: The Interplay between Electrode Coupling and Electrostatic Driving Limaye, Aditya M.; Willard, Adam P. The Journal of Physical Chemistry C, Vol. 124, Issue 2 https://doi.org/10.1021/acs.jpcc.9b08438	journal	December 2019
Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory Cerdá, J.; Michaelides, A.; Bocquet, M. -L. Physical Review Letters, Vol. 93, Issue 11 https://doi.org/10.1103/physrevlett.93.116101	journal	September 2004
Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions Calhoun, August; Voth, Gregory A. The Journal of Physical Chemistry, Vol. 100, Issue 25 https://doi.org/10.1021/jp960603q	journal	January 1996
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces Natarajan, Suresh Kondati; Behler, Jörg Physical Chemistry Chemical Physics, Vol. 18, Issue 41 https://doi.org/10.1039/c6cp05711j	journal	January 2016
Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers Haskins, Justin B.; Lawson, John W. The Journal of Chemical Physics, Vol. 144, Issue 18 https://doi.org/10.1063/1.4948938	journal	May 2016
Nanoscale heterogeneity at the aqueous electrolyte–electrode interface Limmer, David T.; Willard, Adam P. Chemical Physics Letters, Vol. 620 https://doi.org/10.1016/j.cplett.2014.11.013	journal	January 2015
Molecular dynamics simulations of water and ion dynamics in the electrochemical double layer Spohr, E. Solid State Ionics, Vol. 150, Issue 1-2 https://doi.org/10.1016/s0167-2738(02)00275-8	journal	September 2002
A unified model for electrochemical electron and ion transfer reactions Schmickler, Wolfgang Chemical Physics Letters, Vol. 237, Issue 1-2 https://doi.org/10.1016/0009-2614(95)00286-d	journal	May 1995
In Situ Electrochemical, Electrochemical Quartz Crystal Microbalance, Scanning Tunneling Microscopy, and Surface X-ray Scattering Studies on Ag/AgCl Reaction at the Underpotentially Deposited Ag Bilayer on the Au(111) Electrode Surface Uosaki, Kohei; Morita, Jun; Katsuzaki, Tomoko The Journal of Physical Chemistry C, Vol. 115, Issue 25 https://doi.org/10.1021/jp2010502	journal	June 2011
First-principles study of the water structure on flat and stepped gold surfaces Lin, Xiaohang; Groß, Axel Surface Science, Vol. 606, Issue 11-12 https://doi.org/10.1016/j.susc.2011.12.015	journal	June 2012
Calculation of the dielectric permittivity profile for a nonuniform system: Application to a lipid bilayer simulation Stern, Harry A.; Feller, Scott E. The Journal of Chemical Physics, Vol. 118, Issue 7 https://doi.org/10.1063/1.1537244	journal	February 2003
Voltage-dependent ordering of water molecules at an electrode–electrolyte interface Toney, Michael F.; Howard, Jason N.; Richer, Jocelyn Nature, Vol. 368, Issue 6470 https://doi.org/10.1038/368444a0	journal	March 1994
Study of Anion Adsorption at the Gold-Aqueous Solution Interface by Atomic Force Microscopy Biggs, S.; Mulvaney, P.; Zukoski, C. F. Journal of the American Chemical Society, Vol. 116, Issue 20 https://doi.org/10.1021/ja00099a033	journal	October 1994
Surface relaxation in liquid water and methanol studied by x-ray absorption spectroscopy Wilson, Kevin R.; Schaller, R. D.; Co, D. T. The Journal of Chemical Physics, Vol. 117, Issue 16 https://doi.org/10.1063/1.1508364	journal	October 2002
Structure and dynamics of water at water\|Pt interface as seen by molecular dynamics computer simulation Yeh, I. -C.; Berkowitz, M. L. Journal of Electroanalytical Chemistry, Vol. 450, Issue 2 https://doi.org/10.1016/s0022-0728(97)00654-2	journal	June 1998
Liquid Order at the Interface of KDP Crystals with Water: Evidence for Icelike Layers Reedijk, M. F.; Arsic, J.; Hollander, F. F. A. Physical Review Letters, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevLett.90.066103	journal	February 2003
Is the water/Pt(111) interface ordered at room temperature? Mikkelsen, August E. G.; Schiøtz, Jakob; Vegge, Tejs The Journal of Chemical Physics, Vol. 155, Issue 22 https://doi.org/10.1063/5.0077580	journal	December 2021
Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers Tu, Yi-Jung; McDaniel, Jesse G. The Journal of Physical Chemistry C, Vol. 125, Issue 37 https://doi.org/10.1021/acs.jpcc.1c05698	journal	September 2021
Some recent trends in computer simulations of aqueous double layers Spohr, E. Electrochimica Acta, Vol. 49, Issue 1 https://doi.org/10.1016/j.electacta.2003.04.002	journal	December 2003
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator Lopes, Pedro E. M.; Huang, Jing; Shim, Jihyun Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400781b	journal	November 2013
The Electrical Double Layer and the Theory of Electrocapillarity. Grahame, David C. Chemical Reviews, Vol. 41, Issue 3 https://doi.org/10.1021/cr60130a002	journal	December 1947
Structure of Water at the Electrified Platinum−Water Interface: A Study by Surface-Enhanced Infrared Absorption Spectroscopy Osawa, Masatoshi; Tsushima, Minoru; Mogami, Hirokazu The Journal of Physical Chemistry C, Vol. 112, Issue 11 https://doi.org/10.1021/jp710386g	journal	February 2008
The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate Schröder, Christian; Sonnleitner, Thomas; Buchner, Richard Physical Chemistry Chemical Physics, Vol. 13, Issue 26 https://doi.org/10.1039/c1cp20559e	journal	January 2011
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations Beglov, Dmitrii; Roux, Benoît The Journal of Chemical Physics, Vol. 100, Issue 12 https://doi.org/10.1063/1.466711	journal	June 1994
Polarization Effects in Binary [BMIM ⁺ ][BF ₄ ^– ]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes McDaniel, Jesse G. The Journal of Physical Chemistry B, Vol. 122, Issue 15 https://doi.org/10.1021/acs.jpcb.8b01714	journal	March 2018
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface Sundararaman, Ravishankar; Vigil-Fowler, Derek; Schwarz, Kathleen Chemical Reviews, Vol. 122, Issue 12 https://doi.org/10.1021/acs.chemrev.1c00800	journal	May 2022
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Electric-Field Induced Restructuring of Water at a Platinum-Water Interface: A Molecular Dynamics Computer Simulation Xia, Xinfu; Berkowitz, Max L. Physical Review Letters, Vol. 74, Issue 16 https://doi.org/10.1103/physrevlett.74.3193	journal	April 1995

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