Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl
Moučka, Filip, Lísal, Martin, Škvor, Jiří, Jirsák, Jan, Nezbeda, Ivo, Smith, William R
Published in The journal of physical chemistry. B (23.06.2011)
Published in The journal of physical chemistry. B (23.06.2011)
Get full text
Journal Article
Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations
Rezlerová, Eliška, Zukal, Arnošt, Čejka, Jiří, Siperstein, Flor R, Brennan, John K, Lísal, Martin
Published in Langmuir (24.10.2017)
Published in Langmuir (24.10.2017)
Get full text
Journal Article
An enhanced entangled polymer model for dissipative particle dynamics
Sirk, Timothy W, Slizoberg, Yelena R, Brennan, John K, Lisal, Martin, Andzelm, Jan W
Published in The Journal of chemical physics (07.04.2012)
Published in The Journal of chemical physics (07.04.2012)
Get more information
Journal Article
Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale
Mattox, Timothy I., Larentzos, James P., Moore, Stan G., Stone, Christopher P., Ibanez, Daniel A., Thompson, Aidan P., Lísal, Martin, Brennan, John K., Plimpton, Steven J.
Published in Molecular physics (18.08.2018)
Published in Molecular physics (18.08.2018)
Get full text
Journal Article
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm
Avalos, Josep Bonet, Lísal, Martin, Larentzos, James P., Mackie, Allan D., Brennan, John K.
Published in Journal of chemical theory and computation (13.12.2022)
Published in Journal of chemical theory and computation (13.12.2022)
Get full text
Journal Article
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations
Lísal, Martin, Avalos, Josep Bonet, Larentzos, James P., Mackie, Allan D., Brennan, John K.
Published in Journal of chemical theory and computation (13.12.2022)
Published in Journal of chemical theory and computation (13.12.2022)
Get full text
Journal Article
Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations
Svoboda, Martin, Moučka, Filip, Lísal, Martin
Published in Journal of molecular liquids (01.12.2018)
Published in Journal of molecular liquids (01.12.2018)
Get full text
Journal Article
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
Dočkal, Jan, Lísal, Martin, Moučka, Filip
Published in Journal of chemical theory and computation (09.06.2020)
Published in Journal of chemical theory and computation (09.06.2020)
Get full text
Journal Article