Advanced search
Publication Cover
Molecular Simulation Volume 39, 2013 - Issue 14-15: Monte Carlo Codes, Tools and Algorithms
Submit an article Journal homepage
443
Views
26
CrossRef citations to date
0
Altmetric
Articles

Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes

Filip MoučkaFaculty of Science, J.E. Purkinje University, 40096, Ústí nad Labem, Czech Republic
,
Ivo NezbedaFaculty of Science, J.E. Purkinje University, 40096, Ústí nad Labem, Czech Republic;E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences, 16502, Prague 6, Czech RepublicCorrespondence[email protected]
&
William R. SmithUniversity of Ontario Institute of Technology, OshawaONCanadaL1H 7K4,;Department of Mathematics and Statistics, University of Guelph, GuelphONCanadaN1G 2W1,
Pages 1125-1134 | Received 14 Mar 2013, Accepted 07 May 2013, Published online: 11 Sep 2013

Citations (26)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

Ivo Nezbeda, Filip Moučka & William R. Smith. (2016) Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility. Molecular Physics 114:11, pages 1665-1690.
Read now
Martin B. Sweatman. (2013) Preface to the special issue on ‘Monte Carlo Codes, Tools and Algorithms’. Molecular Simulation 39:14-15, pages 1123-1124.
Read now

Articles from other publishers (24)

Pavlína Matysová, Martin Lísal & Filip Moučka. (2023) Molecular simulations of alkali metal halide hydrates. Journal of Molecular Liquids 384, pages 122197.
Crossref
Jan Dočkal, Martin Lísal & Filip Moučka. (2022) Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F−, Cl−, Br−, I−. Journal of Molecular Liquids 362, pages 119659.
Crossref
Jan Dočkal, Martin Lísal & Filip Moučka. (2020) Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility. Journal of Chemical Theory and Computation 16:6, pages 3677-3688.
Crossref
F. Moučka, S. Zamfir, D. Bratko & A. Luzar. (2019) Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field. The Journal of Chemical Physics 150:16.
Crossref
Christian Waibel & Joachim Gross. (2019) Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n -Alkanes, and Nitrogen . Journal of Chemical Theory and Computation 15:4, pages 2561-2573.
Crossref
Christian Waibel, Mathias Simon Feinler & Joachim Gross. (2018) A Modified Shifted Force Approach to the Wolf Summation. Journal of Chemical Theory and Computation 15:1, pages 572-583.
Crossref
Jiří Škvára, Filip Moučka & Ivo Nezbeda. (2018) Structure of supercooled water: Polarizable BK3 model versus non-polarizable models. Journal of Molecular Liquids 261, pages 303-318.
Crossref
William R. Smith, Ivo Nezbeda, Jiří Kolafa & Filip Moučka. (2018) Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions. Fluid Phase Equilibria 466, pages 19-30.
Crossref
Mark J. Purdue & Zhiwei Qiao. (2018) Molecular simulation study of wet flue gas adsorption on zeolite 13X. Microporous and Mesoporous Materials 261, pages 181-197.
Crossref
Rémi Fauve, Xavier Guichet, Véronique Lachet & Nicolas Ferrando. (2017) Prediction of H2S solubility in aqueous NaCl solutions by molecular simulation. Journal of Petroleum Science and Engineering 157, pages 94-106.
Crossref
Hao Jiang, Ioannis G. Economou & Athanassios Z. Panagiotopoulos. (2017) Phase Equilibria of Water/CO 2 and Water/ n -Alkane Mixtures from Polarizable Models . The Journal of Physical Chemistry B 121:6, pages 1386-1395.
Crossref
Filip Moučka & Ivo Nezbeda. (2016) Thermodynamics of supersaturated steam: Molecular simulation results. The Journal of Chemical Physics 145:24.
Crossref
Hao Jiang, Othonas A. Moultos, Ioannis G. Economou & Athanassios Z. Panagiotopoulos. (2016) Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water. The Journal of Physical Chemistry B 120:48, pages 12358-12370.
Crossref
Ivo Nezbeda. (2016) Simulations of Vapor–Liquid Equilibria: Routine versus Thoroughness. Journal of Chemical & Engineering Data 61:12, pages 3964-3969.
Crossref
Hao Jiang, Othonas A. Moultos, Ioannis G. Economou & Athanassios Z. Panagiotopoulos. (2016) Gaussian-Charge Polarizable and Nonpolarizable Models for CO 2 . The Journal of Physical Chemistry B 120:5, pages 984-994.
Crossref
William R. Smith, Filip Moučka & Ivo Nezbeda. (2016) Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl. Fluid Phase Equilibria 407, pages 76-83.
Crossref
Hao Jiang, Zoltan Mester, Othonas A. Moultos, Ioannis G. Economou & Athanassios Z. Panagiotopoulos. (2015) Thermodynamic and Transport Properties of H 2 O + NaCl from Polarizable Force Fields . Journal of Chemical Theory and Computation 11:8, pages 3802-3810.
Crossref
Brad A. Wells & Alan L. Chaffee. (2015) Ewald Summation for Molecular Simulations. Journal of Chemical Theory and Computation 11:8, pages 3684-3695.
Crossref
Ariel A. Chialvo, Filip Moucka, Lukas Vlcek & Ivo Nezbeda. (2015) Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization. The Journal of Physical Chemistry B 119:15, pages 5010-5019.
Crossref
Filip Moučka, Ivo Nezbeda & William R. Smith. (2015) Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields. Journal of Chemical Theory and Computation 11:4, pages 1756-1764.
Crossref
Zoltan Mester & Athanassios Z. Panagiotopoulos. (2015) Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations. The Journal of Chemical Physics 142:4.
Crossref
Lukas Vlcek, Filip Uhlik, Filip Moucka, Ivo Nezbeda & Ariel A. Chialvo. (2015) Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry. The Journal of Physical Chemistry A 119:3, pages 488-500.
Crossref
Yan Levin & Alexandre P dos Santos. (2014) Ions at hydrophobic interfaces. Journal of Physics: Condensed Matter 26:20, pages 203101.
Crossref
Filip Moučka, Ivo Nezbeda & William R. Smith. (2013) Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz–Berthelot Rules. Journal of Chemical Theory and Computation 9:11, pages 5076-5085.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.