Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations

Cox, Stephen J.; Geissler, Phillip L.

doi:10.1063/1.5020563

Title: Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations

Journal Article · 14 June 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5020563 · OSTI ID:1431384

^[1];

^[2]

Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Chemistry, University of California, Berkeley, California 94720, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1431384

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 148 Journal Issue: 22; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 15 works

Citation information provided by
Web of Science

References (107)

Surface solvation for an ion in a water cluster Herce, David H.; Perera, Lalith; Darden, Thomas A. The Journal of Chemical Physics, Vol. 122, Issue 2 https://doi.org/10.1063/1.1829635	journal	January 2005
Effects of Nonadditive Interactions on Ion Solvation at the Water/Vapor Interface: A Molecular Dynamics Study Yagasaki, Takuma; Saito, Shinji; Ohmine, Iwao The Journal of Physical Chemistry A, Vol. 114, Issue 48 https://doi.org/10.1021/jp1084795	journal	December 2010
Confirmation of enhanced anion concentration at the liquid water surface Petersen, Poul B.; Saykally, Richard J. Chemical Physics Letters, Vol. 397, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.08.049	journal	October 2004
Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited Martínez-Ruiz, F. J.; Blas, F. J.; Mendiboure, B. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4900773	journal	November 2014
Mechanism and Dynamics of Ion Transfer Across a Liquid-Liquid Interface Benjamin, l. Science, Vol. 261, Issue 5128 https://doi.org/10.1126/science.261.5128.1558	journal	September 1993
Brownian Dynamics Simulations Without Gaussian Random Numbers DÜNweg, Burkhard; Paul, Wolfgang International Journal of Modern Physics C, Vol. 02, Issue 03 https://doi.org/10.1142/s0129183191001037	journal	September 1991
Elucidating the mechanism of selective ion adsorption to the liquid water surface Otten, D. E.; Shaffer, P. R.; Geissler, P. L. Proceedings of the National Academy of Sciences, Vol. 109, Issue 3 https://doi.org/10.1073/pnas.1116169109	journal	January 2012
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids Weeks, John D.; Chandler, David; Andersen, Hans C. The Journal of Chemical Physics, Vol. 54, Issue 12 https://doi.org/10.1063/1.1674820	journal	June 1971
Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide Petersen, Poul B.; Saykally, Richard J.; Mucha, Martin The Journal of Physical Chemistry B, Vol. 109, Issue 21 https://doi.org/10.1021/jp050864c	journal	June 2005
Communication: On the origin of the surface term in the Ewald formula Ballenegger, V. The Journal of Chemical Physics, Vol. 140, Issue 16 https://doi.org/10.1063/1.4872019	journal	April 2014
Potential-distribution theory and the statistical mechanics of fluids Widom, B. The Journal of Physical Chemistry, Vol. 86, Issue 6 https://doi.org/10.1021/j100395a005	journal	March 1982
Probing the Molecular Structure and Bonding of the Surface of Aqueous Salt Solutions Raymond, Elizabeth A.; Richmond, Geraldine L. The Journal of Physical Chemistry B, Vol. 108, Issue 16 https://doi.org/10.1021/jp037725k	journal	April 2004
Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties Wennberg, Christian L.; Murtola, Teemu; Hess, Berk Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400140n	journal	July 2013
Coulombic potential lattice sums Redlack, A.; Grindlay, J. Journal of Physics and Chemistry of Solids, Vol. 36, Issue 2 https://doi.org/10.1016/0022-3697(75)90116-x	journal	February 1975
The Surface Tension of Debye‐Hückel Electrolytes Onsager, Lars; Samaras, Nicholas N. T. The Journal of Chemical Physics, Vol. 2, Issue 8 https://doi.org/10.1063/1.1749522	journal	August 1934
Electrostatic Energy in Ionic Crystals Smith, E. R. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 1763 https://doi.org/10.1098/rspa.1981.0064	journal	April 1981
Ewald summation for systems with slab geometry Yeh, In-Chul; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479595	journal	August 1999
Vibrational Spectroscopy of Aqueous Sodium Halide Solutions and Air−Liquid Interfaces: Observation of Increased Interfacial Depth Liu, Dingfang; Ma, Gang; Levering, Lori M. The Journal of Physical Chemistry B, Vol. 108, Issue 7 https://doi.org/10.1021/jp036169r	journal	February 2004
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions Schneider, T.; Stoll, E. Physical Review B, Vol. 17, Issue 3 https://doi.org/10.1103/physrevb.17.1302	journal	February 1978
Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions Mucha, Martin; Frigato, Tomaso; Levering, Lori M. The Journal of Physical Chemistry B, Vol. 109, Issue 16 https://doi.org/10.1021/jp0445730	journal	April 2005
Thermodynamics of iodide adsorption at the instantaneous air-water interface Stern, Abraham C.; Baer, Marcel D.; Mundy, Christopher J. The Journal of Chemical Physics, Vol. 138, Issue 11 https://doi.org/10.1063/1.4794688	journal	March 2013
Atomistic simulation of ion solvation in water explains surface preference of halides Caleman, C.; Hub, J. S.; van Maaren, P. J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 17 https://doi.org/10.1073/pnas.1017903108	journal	April 2011
On the energy per particle in three- and two-dimensional Wigner lattices Nijboer, B. R. A.; Ruijgrok, Th. W. Journal of Statistical Physics, Vol. 53, Issue 1-2 https://doi.org/10.1007/bf01011562	journal	October 1988
Spectroscopic Studies of Solvated Hydrogen and Hydroxide Ions at Aqueous Surfaces Tarbuck, Teresa L.; Ota, Stephanie T.; Richmond, Geraldine L. Journal of the American Chemical Society, Vol. 128, Issue 45 https://doi.org/10.1021/ja063184b	journal	November 2006
Molecular dynamics simulation of the density and surface tension of water by particle-particle particle-mesh method Shi, Bo; Sinha, Shashank; Dhir, Vijay K. The Journal of Chemical Physics, Vol. 124, Issue 20 https://doi.org/10.1063/1.2199849	journal	May 2006
Comment on ‘‘Study on the liquid–vapor interface of water. I. Simulation results of thermodynamic properties and orientational structure’’ Wilson, Michael A.; Pohorille, Andrew; Pratt, Lawrence R. The Journal of Chemical Physics, Vol. 90, Issue 9 https://doi.org/10.1063/1.456536	journal	May 1989
A Local Entropic Signature of Specific Ion Hydration Beck, Thomas L. The Journal of Physical Chemistry B, Vol. 115, Issue 32 https://doi.org/10.1021/jp204883h	journal	August 2011
Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface Venkateshwaran, V.; Vembanur, S.; Garde, S. Proceedings of the National Academy of Sciences, Vol. 111, Issue 24 https://doi.org/10.1073/pnas.1403294111	journal	June 2014
Dispersion Corrections to the Surface Tension at Planar Surfaces Lundberg, Linnea; Edholm, Olle Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00182	journal	July 2016
Ion sizes and finite-size corrections for ionic-solvation free energies Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Chemical Physics, Vol. 107, Issue 21 https://doi.org/10.1063/1.475219	journal	December 1997
Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation Shen, Vincent K.; Mountain, Raymond D.; Errington, Jeffrey R. The Journal of Physical Chemistry B, Vol. 111, Issue 22 https://doi.org/10.1021/jp070374f	journal	June 2007
Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel Physical Review Letters, Vol. 119, Issue 1 https://doi.org/10.1103/physrevlett.119.016801	journal	July 2017
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics Cheng, Jun; Liu, Xiandong; VandeVondele, Joost Accounts of Chemical Research, Vol. 47, Issue 12 https://doi.org/10.1021/ar500268y	journal	October 2014
Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study Hünenberger, Philippe H.; McCammon, J. Andrew The Journal of Chemical Physics, Vol. 110, Issue 4 https://doi.org/10.1063/1.477873	journal	January 1999
Surface and interfacial tensions of Hofmeister electrolytes dos Santos, Alexandre P.; Levin, Yan Faraday Discuss., Vol. 160 https://doi.org/10.1039/c2fd20067h	journal	January 2013
Dissecting the stabilization of iodide at the air–water interface into components: A free energy analysis Archontis, Georgios; Leontidis, Epameinondas Chemical Physics Letters, Vol. 420, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.12.051	journal	March 2006
Spherical Monovalent Ions at Aqueous Liquid–Vapor Interfaces: Interfacial Stability and Induced Interface Fluctuations Ou, Shuching; Hu, Yuan; Patel, Sandeep The Journal of Physical Chemistry B, Vol. 117, Issue 39 https://doi.org/10.1021/jp406001b	journal	September 2013
Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions Ballenegger, V.; Arnold, A.; Cerdà, J. J. The Journal of Chemical Physics, Vol. 131, Issue 9 https://doi.org/10.1063/1.3216473	journal	January 2009
Ions at hydrophobic interfaces Levin, Yan; Santos, Alexandre P. dos Journal of Physics: Condensed Matter, Vol. 26, Issue 20 https://doi.org/10.1088/0953-8984/26/20/203101	journal	April 2014
Progress in Modeling of Ion Effects at the Vapor/Water Interface Netz, Roland R.; Horinek, Dominik Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032511-143813	journal	May 2012
Statistically optimal analysis of samples from multiple equilibrium states Shirts, Michael R.; Chodera, John D. The Journal of Chemical Physics, Vol. 129, Issue 12 https://doi.org/10.1063/1.2978177	journal	September 2008
Molecular Theories and Simulation of Ions and Polar Molecules in Water Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Physical Chemistry A, Vol. 102, Issue 41 https://doi.org/10.1021/jp982195r	journal	October 1998
Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces Kumar, Revati; Knight, Chris; Voth, Gregory A. Faraday Discussions, Vol. 167 https://doi.org/10.1039/c3fd00087g	journal	January 2013
On Finite-Size Corrections to the Free Energy of Ionic Hydration Figueirido, Francisco; Del Buono, Gabriela S.; Levy, Ronald M. The Journal of Physical Chemistry B, Vol. 101, Issue 29 https://doi.org/10.1021/jp970882x	journal	July 1997
The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces Wick, Collin D.; Kuo, I-Feng W.; Mundy, Christopher J. Journal of Chemical Theory and Computation, Vol. 3, Issue 6 https://doi.org/10.1021/ct700098z	journal	July 2007
Computer Simulation of the Static Dielectric Constant of Systems with Permanent Electric Dipoles De Leeuw, S. W.; Perram, J. W.; Smith, E. R. Annual Review of Physical Chemistry, Vol. 37, Issue 1 https://doi.org/10.1146/annurev.pc.37.100186.001333	journal	October 1986
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces Komsa, Hannu-Pekka; Pasquarello, Alfredo Physical Review Letters, Vol. 110, Issue 9 https://doi.org/10.1103/physrevlett.110.095505	journal	February 2013
Interfacial Electrochemistry Schmickler, Wolfgang; Santos, Elizabeth Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-04937-8	book	January 2010
Experiments and Simulations of Ion-Enhanced Interfacial Chemistry on Aqueous NaCl Aerosols Knipping, E. M. Science, Vol. 288, Issue 5464 https://doi.org/10.1126/science.288.5464.301	journal	April 2000
Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions Fischer, Nina M.; van Maaren, Paul J.; Ditz, Jonas C. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00190	journal	June 2015
The Tropospheric Chemistry of Sea Salt: A Molecular-Level View of the Chemistry of NaCl and NaBr Finlayson-Pitts, B. J. Chemical Reviews, Vol. 103, Issue 12 https://doi.org/10.1021/cr020653t	journal	December 2003
Dependence of ion hydration on the sign of the ion’s charge Grossfield, Alan The Journal of Chemical Physics, Vol. 122, Issue 2 https://doi.org/10.1063/1.1829036	journal	January 2005
Specific Ion Effects at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403741	journal	April 2006
Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited Reif, Maria M.; Hünenberger, Philippe H. The Journal of Physical Chemistry B, Vol. 120, Issue 33 https://doi.org/10.1021/acs.jpcb.6b02156	journal	May 2016
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Ions at the Air-Water Interface: An End to a Hundred-Year-Old Mystery? Levin, Yan; dos Santos, Alexandre P.; Diehl, Alexandre Physical Review Letters, Vol. 103, Issue 25 https://doi.org/10.1103/physrevlett.103.257802	journal	December 2009
Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface Arslanargin, Ayse; Beck, Thomas L. The Journal of Chemical Physics, Vol. 136, Issue 10 https://doi.org/10.1063/1.3689749	journal	March 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations Shirts, Michael R.; Mobley, David L.; Chodera, John D. The Journal of Physical Chemistry B, Vol. 111, Issue 45 https://doi.org/10.1021/jp0735987	journal	November 2007
Coulomb potential inside a large finite crystal Kantorovich, L. N.; Tupitsyn, I. I. Journal of Physics: Condensed Matter, Vol. 11, Issue 32 https://doi.org/10.1088/0953-8984/11/32/307	journal	August 1999
Oriented Thiocyanate Anions at the Air−Electrolyte Interface and Its Implications on Interfacial Water - A Vibrational Sum Frequency Spectroscopy Study Viswanath, P.; Motschmann, H. The Journal of Physical Chemistry C, Vol. 111, Issue 12 https://doi.org/10.1021/jp0702649	journal	March 2007
Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces Tobias, Douglas J.; Stern, Abraham C.; Baer, Marcel D. Annual Review of Physical Chemistry, Vol. 64, Issue 1 https://doi.org/10.1146/annurev-physchem-040412-110049	journal	April 2013
Theoretical study of ion solvation at the water liquid–vapor interface Benjamin, Ilan The Journal of Chemical Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.460821	journal	September 1991
Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface Tse, Ying-Lung Steve; Chen, Chen; Lindberg, Gerrick E. Journal of the American Chemical Society, Vol. 137, Issue 39 https://doi.org/10.1021/jacs.5b07232	journal	September 2015
On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors Noah-Vanhoucke, J.; Geissler, P. L. Proceedings of the National Academy of Sciences, Vol. 106, Issue 36 https://doi.org/10.1073/pnas.0905168106	journal	August 2009
The free surface of water: molecular orientation, surface potential and nonlinear susceptibility Molecular Physics, Vol. 92, Issue 4 https://doi.org/10.1080/002689797169916	journal	November 1997
Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry Jungwirth, Pavel; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 105, Issue 43 https://doi.org/10.1021/jp012750g	journal	November 2001
Temperature Dependence and Energetics of Single Ions at the Aqueous Liquid–Vapor Interface Ou, Shuching; Patel, Sandeep The Journal of Physical Chemistry B, Vol. 117, Issue 21 https://doi.org/10.1021/jp401243m	journal	May 2013
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations Andersen, Hans C. Journal of Computational Physics, Vol. 52, Issue 1 https://doi.org/10.1016/0021-9991(83)90014-1	journal	October 1983
Pressure-Based Long-Range Correction for Lennard-Jones Interactions in Molecular Dynamics Simulations: Application to Alkanes and Interfaces Lagüe, Patrick; Pastor, Richard W.; Brooks, Bernard R. The Journal of Physical Chemistry B, Vol. 108, Issue 1 https://doi.org/10.1021/jp030458y	journal	January 2004
Attraction of Iodide Ions by the Free Water Surface, Revealed by Simulations with a Polarizable Force Field Based on Drude Oscillators Archontis, Georgios; Leontidis, Epameinondas; Andreou, Georgia The Journal of Physical Chemistry B, Vol. 109, Issue 38 https://doi.org/10.1021/jp0526041	journal	September 2005
From Conventional to Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy: Probing Water Organization at Aqueous Interfaces Verreault, Dominique; Hua, Wei; Allen, Heather C. The Journal of Physical Chemistry Letters, Vol. 3, Issue 20 https://doi.org/10.1021/jz301179g	journal	September 2012
Toward an Understanding of the Specific Ion Effect Using Density Functional Theory Baer, Marcel D.; Mundy, Christopher J. The Journal of Physical Chemistry Letters, Vol. 2, Issue 9 https://doi.org/10.1021/jz200333b	journal	April 2011
Extreme surface propensity of halide ions in water Piatkowski, Lukasz; Zhang, Zhen; Backus, Ellen H. G. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5083	journal	June 2014
Ions at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 106, Issue 25 https://doi.org/10.1021/jp020242g	journal	June 2002
Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins Jungwirth, Pavel; Winter, Bernd Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093749	journal	May 2008
Computing the Kirkwood g -Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water Zhang, Chao; Hutter, Jürg; Sprik, Michiel The Journal of Physical Chemistry Letters, Vol. 7, Issue 14 https://doi.org/10.1021/acs.jpclett.6b01127	journal	June 2016
Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4994912	journal	October 2017
Importance of the tail corrections on surface tension of curved liquid-vapor interfaces Ghoufi, Aziz; Malfreyt, Patrice The Journal of Chemical Physics, Vol. 146, Issue 8 https://doi.org/10.1063/1.4976964	journal	February 2017
Propensity of soft ions for the air/water interface Vrbka, Lubos; Mucha, Martin; Minofar, Babak Current Opinion in Colloid & Interface Science, Vol. 9, Issue 1-2 https://doi.org/10.1016/j.cocis.2004.05.028	journal	August 2004
Photoemission from Aqueous Alkali-Metal−Iodide Salt Solutions Using EUV Synchrotron Radiation Weber, R.; Winter, B.; Schmidt, P. M. The Journal of Physical Chemistry B, Vol. 108, Issue 15 https://doi.org/10.1021/jp030776x	journal	April 2004
Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: An assessment of simulation methodology and force field performance and transferability Lee Warren, G.; Patel, Sandeep The Journal of Chemical Physics, Vol. 127, Issue 6 https://doi.org/10.1063/1.2771550	journal	August 2007
Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water McCaffrey, Debra L.; Nguyen, Son C.; Cox, Stephen J. Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1702760114	journal	August 2017
Probing the Interfacial Structure of Aqueous Electrolytes with Femtosecond Second Harmonic Generation Spectroscopy Petersen, Poul B.; Saykally, Richard J. The Journal of Physical Chemistry B, Vol. 110, Issue 29 https://doi.org/10.1021/jp0601825	journal	July 2006
Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air–Water Interface Baer, Marcel D.; Stern, Abraham C.; Levin, Yan The Journal of Physical Chemistry Letters, Vol. 3, Issue 11 https://doi.org/10.1021/jz300302t	journal	May 2012
A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions Ou-Yang, Wen-Ze; Lu, Zhong-Yuan; Shi, Tong-Fei The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2135775	journal	December 2005
Rapidly converging lattice sums for nonelectrostatic interactions Ko, Gwon Hee; Fink, William H. Journal of Computational Chemistry, Vol. 23, Issue 4 https://doi.org/10.1002/jcc.10031	journal	January 2002
Viewing the born model for ion hydration through a microscope Hirata, Fumio; Redfern, Paul; Levy, Ronald M. International Journal of Quantum Chemistry, Vol. 34, Issue S15 https://doi.org/10.1002/qua.560340716	journal	March 1988
Sum frequency generation spectroscopy of the aqueous interface: Ionic and soluble molecular solutions Shultz, Mary Jane; Schnitzer, Cheryl; Simonelli, Danielle International Reviews in Physical Chemistry, Vol. 19, Issue 1 https://doi.org/10.1080/014423500229882	journal	January 2000
Dipole moment fluctuation formulas in computer simulations of polar systems Neumann, Martin Molecular Physics, Vol. 50, Issue 4 https://doi.org/10.1080/00268978300102721	journal	November 1983
Anions dramatically enhance proton transfer through aqueous interfaces Mishra, H.; Enami, S.; Nielsen, R. J. Proceedings of the National Academy of Sciences, Vol. 109, Issue 26 https://doi.org/10.1073/pnas.1200949109	journal	June 2012
On the origin of the electrostatic potential difference at a liquid-vacuum interface Harder, Edward; Roux, Benoît The Journal of Chemical Physics, Vol. 129, Issue 23 https://doi.org/10.1063/1.3027513	journal	December 2008
Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective Baer, Marcel D.; Kuo, I-Feng W.; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501854h	journal	May 2014
Surface Adsorption in Nonpolarizable Atomic Models Whitmer, Jonathan K.; Joshi, Abhijeet A.; Carlton, Rebecca J. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct5005406	journal	November 2014
Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4752735	journal	September 2012
Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants de Leeuw, S. W.; Perram, J. W.; Smith, E. R. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 373, Issue 1752 https://doi.org/10.1098/rspa.1980.0135	journal	October 1980
Simulation of Electrostatic Systems in Periodic Boundary Conditions. II. Equivalence of Boundary Conditions de Leeuw, S. W.; Perram, J. W.; Smith, E. R. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 373, Issue 1752 https://doi.org/10.1098/rspa.1980.0136	journal	October 1980
Free Energy of Ionic Hydration Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951011v	journal	January 1996
Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids Kastenholz, M. A.; Hünenberger, Philippe H. The Journal of Chemical Physics, Vol. 124, Issue 12 https://doi.org/10.1063/1.2172593	journal	March 2006
Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems Kolafa, Jiri; Perram, John W. Molecular Simulation, Vol. 9, Issue 5 https://doi.org/10.1080/08927029208049126	journal	January 1992
Interfacial solvation thermodynamics Ben-Amotz, Dor Journal of Physics: Condensed Matter, Vol. 28, Issue 41 https://doi.org/10.1088/0953-8984/28/41/414013	journal	August 2016
Application of Ewald summations to long-range dispersion forces in ’t Veld, Pieter J.; Ismail, Ahmed E.; Grest, Gary S. The Journal of Chemical Physics, Vol. 127, Issue 14 https://doi.org/10.1063/1.2770730	journal	October 2007
Ionic charging free energies: Spherical versus periodic boundary conditions Darden, Tom; Pearlman, David; Pedersen, Lee G. The Journal of Chemical Physics, Vol. 109, Issue 24 https://doi.org/10.1063/1.477788	journal	December 1998
Direct-Space Corrections Enable Fast and Accurate Lorentz–Berthelot Combination Rule Lennard-Jones Lattice Summation Wennberg, Christian L.; Murtola, Teemu; Páll, Szilárd Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00726	journal	November 2015
Fast Ewald sums for general van der Waals potentials Chen, Zhuo-Min; �a?in, Tahir; Goddard, William A. Journal of Computational Chemistry, Vol. 18, Issue 11 https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1365::aid-jcc4>3.0.co;2-j	journal	August 1997
From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes Lynden-Bell, R. M.; Rasaiah, J. C. The Journal of Chemical Physics, Vol. 107, Issue 6 https://doi.org/10.1063/1.474550	journal	August 1997

Similar Records

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

Journal Article · 2011 · Journal of Chemical Physics · OSTI ID:21560153

Reif, Maria M; Huenenberger, Philippe H

Solvation of the vanadate ion in seawater conditions from molecular dynamics simulations

Journal Article · 2017 · Inorganica Chimica Acta · OSTI ID:1416611

Priest, Chad; Zhou, Jingwei; Jiang, De-en

Solvation of the vanadate ion in seawater conditions from molecular dynamics simulations

Journal Article · 2017 · Inorganica Chimica Acta · OSTI ID:1533837

Priest, Chad; Zhou, Jingwei; Jiang, De-en

Title: Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations

Citation Formats

References (107)

Similar Records

Related Subjects