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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 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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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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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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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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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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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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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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Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

The journal of physical chemistry. B, 2012-05, Vol.116 (18), p.5468-5478

2012

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Air―liquid interfaces of imidazolium-based [TF2N―] ionic liquids: insight from molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2012-04, Vol.14 (15), p.5164-5177

2012

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Dissipative Particle Dynamics Study of Electrostatic Self-Assembly in Aqueous Mixtures of Copolymers Containing One Neutral Water-Soluble Block and One Either Positively or Negatively Charged Polyelectrolyte Block

Macromolecules, 2014-09, Vol.47 (17), p.6121-6134

2014

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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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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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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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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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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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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 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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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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Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F−, Cl−, Br−, I

Journal of molecular liquids, 2022-09, Vol.362, p.119659, Article 119659

2022

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Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H‑Shaped and Linear Homopolymers in Good Solvent

Macromolecules, 2016-02, Vol.49 (3), p.1093-1102

2016

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Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

The journal of physical chemistry letters, 2014-06, Vol.5 (12), p.2144-2149

2014

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Structure of aqueous alkali metal halide electrolyte solutions from molecular simulations of phase-transferable polarizable models

Journal of molecular liquids, 2024-01, Vol.394, p.123797, Article 123797

2024

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Interactions of cationic surfactant-fatty alcohol monolayers with natural human hair surface: Insights from dissipative particle dynamics

Journal of molecular liquids, 2023-04, Vol.375, p.121385, Article 121385

2023

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Molecular simulations of alkali metal halide hydrates

Journal of molecular liquids, 2023-08, Vol.384, p.122197, Article 122197

2023

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

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

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

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

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

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

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

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

Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

Air―liquid interfaces of imidazolium-based [TF2N―] ionic liquids: insight from molecular dynamics simulations

Dissipative Particle Dynamics Study of Electrostatic Self-Assembly in Aqueous Mixtures of Copolymers Containing One Neutral Water-Soluble Block and One Either Positively or Negatively Charged Polyelectrolyte Block

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

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

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

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

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

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

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

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

Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F−, Cl−, Br−, I

Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H‑Shaped and Linear Homopolymers in Good Solvent

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Structure of aqueous alkali metal halide electrolyte solutions from molecular simulations of phase-transferable polarizable models

Interactions of cationic surfactant-fatty alcohol monolayers with natural human hair surface: Insights from dissipative particle dynamics

Molecular simulations of alkali metal halide hydrates

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