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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.Thermodynamics of supersaturated steam: Molecular simulation results.Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation.Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations.Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations.Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests.Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models.Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluidDetection and characterization of structural changes in the hard-disk fluid under freezing and melting conditionsThermodynamics of small alkali metal halide cluster ions: comparison of classical molecular simulations with experiment and quantum chemistryVapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarizationChemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjariteMolecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field
P50
Q35846055-1694BCC5-5700-45AA-BBE3-E3FC13F7F319Q39042441-BA766400-3F31-4AAC-BC42-2E325AEC2753Q39744391-D8C6094C-B653-438E-85EB-AF6D97310DDDQ45011710-B32C64E3-3C37-4484-A68F-C6EB636B7200Q45814181-D64DA087-4291-4000-B787-09AF227FC5FAQ46005468-AA88F551-1187-4728-B854-0DF483B4E605Q48005570-82384A21-950B-4A5A-96B4-69DB6FD71698Q50772368-B71D2F0A-26FB-4B7B-A5BC-B36BC6102F4EQ51157745-854A46CD-44F4-4F68-9D66-D474818A76ADQ53023887-25C37FCD-22C5-4ECE-802D-F3245A6339BEQ81156885-7013875B-2CCE-4CC5-976F-5710973B73B8Q81558498-04E6A2F3-7630-4452-BAF8-AF88D8B16F90Q86302912-32CD0433-4B07-4DA9-9B71-1423E0F3C50EQ86982388-E345243A-939A-4E6C-BA6C-DC784886092CQ89117630-7ACEE277-D413-401E-871C-966FCFB8E31AQ91670030-16A9A6C7-FFA9-4755-8D91-8F7071F014DB
P50
description
hulumtues
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researcher
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wetenschapper
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հետազոտող
@hy
name
Filip Moučka
@ast
Filip Moučka
@cs
Filip Moučka
@en
Filip Moučka
@es
Filip Moučka
@nl
Filip Moučka
@sl
type
label
Filip Moučka
@ast
Filip Moučka
@cs
Filip Moučka
@en
Filip Moučka
@es
Filip Moučka
@nl
Filip Moučka
@sl
prefLabel
Filip Moučka
@ast
Filip Moučka
@cs
Filip Moučka
@en
Filip Moučka
@es
Filip Moučka
@nl
Filip Moučka
@sl
P1053
M-4013-2013
P106
P21
P31
P3829
P496
0000-0002-1400-7890