Publications by authors named "Filip Moucka"

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Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields.
Pavlína Mimrová, Jan Dočkal, Filip Moučka

J Chem Phys· August 2025

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Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets.
Eliška Rezlerová, Filip Moučka, Milan Předota, Martin Lísal

J Chem Phys· March 2024

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Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels.
Eliška Rezlerová, Filip Moučka, Milan Předota, Martin Lísal

Phys Chem Chem Phys· August 2023

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Molecular dynamics of preferential adsorption in mixed alkali-halide electrolytes at graphene electrodes.
Jan Dočkal, Martin Lísal, Filip Moučka

J Chem Phys· August 2022

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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.
Jan Dočkal, Martin Lísal, Filip Moučka

J Chem Theory Comput· June 2020

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Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl, antarcticite, and sinjarite.
Filip Moučka, Jiří Kolafa, Martin Lísal, William R Smith

J Chem Phys· June 2018

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Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations.
Filip Moučka, Martin Svoboda, Martin Lísal

Phys Chem Chem Phys· June 2017

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Thermodynamics of supersaturated steam: Molecular simulation results.
Filip Moučka, Ivo Nezbeda

J Chem Phys· December 2016

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Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.
Ariel A Chialvo, Filip Moucka, Lukas Vlcek, Ivo Nezbeda

J Phys Chem B· April 2015

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Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Filip Moučka, Ivo Nezbeda, William R Smith

J Chem Theory Comput· April 2015

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Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation.
Filip Moucka, Dusan Bratko, Alenka Luzar

J Chem Phys· March 2015

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Thermodynamics of small alkali metal halide cluster ions: comparison of classical molecular simulations with experiment and quantum chemistry.
Lukas Vlcek, Filip Uhlik, Filip Moucka, Ivo Nezbeda, Ariel A Chialvo

J Phys Chem A· January 2015

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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.
Filip Moučka, Ivo Nezbeda, William R Smith

J Chem Theory Comput· November 2013

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Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests.
Filip Moučka, Ivo Nezbeda, William R Smith

J Chem Phys· September 2013

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Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations.
Filip Moučka, Ivo Nezbeda, William R Smith

J Chem Phys· April 2013

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Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.
Filip Moučka, Martin Lísal, William R Smith

J Phys Chem B· May 2012

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Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.
Filip Moučka, Martin Lísal, Jiří Škvor, Jan Jirsák, Ivo Nezbeda

J Phys Chem B· June 2011

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Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid.
Roman Melnyk, Filip Moucka, Ivo Nezbeda, Andrij Trokhymchuk

J Chem Phys· September 2007

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Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models.
Filip Moucka, Michael Rouha, Ivo Nezbeda

J Chem Phys· June 2007

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Detection and characterization of structural changes in the hard-disk fluid under freezing and melting conditions.
Filip Moucka, Ivo Nezbeda

Phys Rev Lett· February 2005

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