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Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.
Numerical integration schemes based upon the Shardlow-splitting algorithm (SSA) are presented for dissipative particle dynamics (DPD) approaches at various fixed conditions, including aExpand
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation,Expand
Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method
Abstract The reaction Gibbs ensemble Monte Carlo (RGEMC) computer simulation method [J. Phys. Chem. B 103 (1999) 10496] is used to predict the vapour–liquid equilibrium (VLE) behaviour of binaryExpand
An enhanced entangled polymer model for dissipative particle dynamics.
We develop an alternative polymer model to capture entanglements within the dissipative particle dynamics (DPD) framework by using simplified bond-bond repulsive interactions to prevent bondExpand
Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations.
To address the high salinity of flow-back water during hydraulic fracturing, we have studied the equilibrium partitioning of NaCl and water between the bulk phase and clay pores. In shale rocks, suchExpand
The Accurate Computer Simulation of Phase Equilibrium for Complex Fluid Mixtures . Application to Binaries Involving isobutene , methanol , MTBE , and n-butane
We have developed a new method, called the Reaction Gibbs Ensemble Monte Carlo (RGEMC) method for the computer simulation of the phase equilibria for multicomponent mixtures, given an intermolecularExpand
Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.
We extend the osmotic ensemble Monte Carlo (OEMC) molecular simulation method (Moučka et al. J. Phys Chem. B 2011, 115, 7849-7861) for directly calculating the aqueous solubility of electrolytes andExpand
An examination of the five-site potential (TIP5P) for water
Parameterization of the five-site model (TIP5P) for water [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)] has been examined by several computer simulation methods accountingExpand
Vapor-liquid equilibria in five-site (TIP5P) models of water
Using the Gibbs ensemble Monte Carlo simulations, we have determined vapor−liquid equilibria in a new, reparametrized five-site model (TIP5P−E) of water and compared them with the original TIP5PExpand
Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms
A parallel implementation of the Shardlow splitting algorithm (SSA) for Dissipative Particle Dynamics (DPD) simulations is presented. Expand