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An enhanced entangled polymer model for dissipative particle dynamics

The Journal of chemical physics, 2012-04, Vol.136 (13), p.134903-134903-11

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

The journal of physical chemistry. B, 2011-06, Vol.115 (24), p.7849-7861

2011

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Onion Micelles with an Interpolyelectrolyte Complex Middle Layer: Experimental Motivation and Computer Study

Macromolecules, 2020-08, Vol.53 (16), p.6780-6795

2020

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Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations

Langmuir, 2017-10, Vol.33 (42), p.11126-11137

2017

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Dissipative Particle Dynamics Study of the pH-Dependent Behavior of Poly(2-vinylpyridine)-block-poly(ethylene oxide) Diblock Copolymer in Aqueous Buffers

Macromolecules, 2014-04, Vol.47 (7), p.2503-2514

2014

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DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

Polymers, 2022-01, Vol.14 (3), p.404

2022

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A coarse-grain force field for RDX: Density dependent and energy conserving

The Journal of chemical physics, 2016-03, Vol.144 (10), p.104501-104501

2016

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Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity

Molecular physics, 2017-06, Vol.115 (9-12), p.1086-1103

2017

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Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222806-222806

2018

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Perfect Composition Depth Profiling of Ionic Liquid Surfaces Using High-resolution RBS/ERDA

Analytical Sciences, 2016/10/10, Vol.32(10), pp.1089-1094

2016

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Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion

Journal of physical chemistry. C, 2019-10, Vol.123 (43), p.26379-26396

2019

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Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084704-084704

2022

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Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

Molecular physics, 2018-08, Vol.116 (15-16), p.2061-2069

2018

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Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics

Molecular physics, 2021-08, Vol.119 (15-16)

2021

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Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations

Energy & fuels, 2023-01, Vol.37 (1), p.492-508

2023

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The liquid surface of chiral ionic liquids as seen from molecular dynamics simulations combined with intrinsic analysis

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214701-214701

Lisal, Martin

2013

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Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.11992-121

2022

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Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (25), p.16586-16599

2017

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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7639-7652

2022

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Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

Journal of molecular liquids, 2018-12, Vol.271, p.490-500

2018

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Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets

The Journal of chemical physics, 2024-03, Vol.160 (9)

2024

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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7653-7670

2022

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Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion

Fluid phase equilibria, 2020-02, Vol.505, p.112355, Article 112355

2020

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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

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3677-3688

2020

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Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes

Journal of molecular liquids, 2022-05, Vol.353, p.118776, Article 118776

2022

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An enhanced entangled polymer model for dissipative particle dynamics

Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

Onion Micelles with an Interpolyelectrolyte Complex Middle Layer: Experimental Motivation and Computer Study

Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations

Dissipative Particle Dynamics Study of the pH-Dependent Behavior of Poly(2-vinylpyridine)-block-poly(ethylene oxide) Diblock Copolymer in Aqueous Buffers

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

A coarse-grain force field for RDX: Density dependent and energy conserving

Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity

Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations

Perfect Composition Depth Profiling of Ionic Liquid Surfaces Using High-resolution RBS/ERDA

Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion

Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes

Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics

Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations

The liquid surface of chiral ionic liquids as seen from molecular dynamics simulations combined with intrinsic analysis

Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations

Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm

Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations

Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion

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

Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes

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