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Evaporation of Ar/Kr mixtures on platinum surface: a molecular dynamics study

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (28), p.16157-16164

2020

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Molecular Simulations of Adsorption and Energy Storage of R1234yf, R1234ze(z), R134a, R32, and their Mixtures in M-MOF-74 (M = Mg, Ni) Nanoparticles

Scientific reports, 2020-04, Vol.10 (1), p.7265-7265, Article 7265

2020

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Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

International journal of molecular sciences, 2019-05, Vol.20 (9), p.2305

2019

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Effects of lubricant on evaporation and boiling processes of R1234ze(E): A molecular dynamics study

Applied thermal engineering, 2021-07, Vol.193, p.117009, Article 117009

2021

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Evaporation of R32/R152a mixtures on the Pt surface: A molecular dynamics study

International journal of refrigeration, 2020-05, Vol.113, p.156-163

2020

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Water desalination through FAU zeolite studied by using molecular dynamics simulations

Journal of molecular liquids, 2023-06, Vol.380, p.121683, Article 121683

2023

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Molecular dynamics simulations of interfacial resistance of gases transport through MOF HKUST-1

Chemical engineering science, 2024-07, Vol.294, p.120102, Article 120102

2024

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Catalytic pyrolysis mechanism of waste R134a/R32 refrigerant mixture over Cu(1 1 1) surface: Density functional theory study

Computational and theoretical chemistry, 2024-11, Vol.1241, p.114876, Article 114876

2024

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Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study

Computational and theoretical chemistry, 2023-05, Vol.1223, p.114098, Article 114098

2023

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Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix

Fuel (Guildford), 2021-03, Vol.288, p.119720, Article 119720

2021

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Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Langmuir, 2024-04, Vol.40 (13), p.6869-6877

2024

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Effects of mole fraction and surface wettability on evaporation of Ar/Kr mixtures: A molecular dynamics study

Journal of molecular liquids, 2020-12, Vol.319, p.114189, Article 114189

2020

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Plant transpiration inspired biomass-derived solar evaporator for highly efficient solar vapor generation

Separation and purification technology, 2025-02, Vol.354, p.129413, Article 129413

2025

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Adsorption and Diffusion Properties of Functionalized MOFs for CO 2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Langmuir, 2024-04, Vol.40 (13), p.6869-6877

2024

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ReaxFF reactive molecular dynamic and density functional theory study on the co-pyrolysis mechanism of waste 1,1,1,2-tetrafluoroethane and waste plastics to produce high value-added chemicals and fuels

Energy (Oxford), 2024-07, Vol.299, p.131505, Article 131505

2024

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Molecular simulations of increased thermal energy storage in metal–organic heat carriers with R1234ze(E)/R32 mixtures combined with IRMOF-1

Applied thermal engineering, 2025-01, Vol.258, p.124701, Article 124701

2025

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Transport Property of Methane and Ethane in K‑Illite Nanopores of Shale: Insights from Molecular Dynamic Simulations

Energy & fuels, 2020-02, Vol.34 (2), p.1710-1719

2020

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Shale gas transport through the inorganic cylindrical and conical nanopores: A density gradient driven molecular dynamics

International journal of heat and mass transfer, 2022-02, Vol.183, p.122126, Article 122126

2022

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Supercritical water co-gasification of waste R134a and plastics to produce valuable chemicals and fuels: ReaxFF reactive molecular dynamic simulation

Journal of environmental chemical engineering, 2024-12, Vol.12 (6), p.114407, Article 114407

2024

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Supercritical water gasification of waste R410A refrigerant mixture for the resource utilization: ReaxFF reactive molecular dynamic simulation and density functional theory calculation study

International journal of refrigeration, 2024-02, Vol.158, p.25-34

2024

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Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study

Journal of molecular liquids, 2022-11, Vol.365, p.120112, Article 120112

2022

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Molecular dynamics simulation of aggregation of monocrystal and polycrystal copper nanoparticles

International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, 2019-06, Vol.33 (16), p.1950168

2019

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The adsorption of hydrogen sulfide in calcite pores: A molecular simulation study

Journal of molecular liquids, 2020-02, Vol.299, p.112253, Article 112253

2020

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Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study

Computational and theoretical chemistry, 2022-05, Vol.1211, p.113696, Article 113696

2022

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Molecular characteristics of [BMIM][BF4] ionic liquids and water mixtures on the Pt surface

Journal of molecular liquids, 2020-04, Vol.304, p.112782, Article 112782

2020

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Evaporation of Ar/Kr mixtures on platinum surface: a molecular dynamics study

Molecular Simulations of Adsorption and Energy Storage of R1234yf, R1234ze(z), R134a, R32, and their Mixtures in M-MOF-74 (M = Mg, Ni) Nanoparticles

Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

Effects of lubricant on evaporation and boiling processes of R1234ze(E): A molecular dynamics study

Evaporation of R32/R152a mixtures on the Pt surface: A molecular dynamics study

Water desalination through FAU zeolite studied by using molecular dynamics simulations

Molecular dynamics simulations of interfacial resistance of gases transport through MOF HKUST-1

Catalytic pyrolysis mechanism of waste R134a/R32 refrigerant mixture over Cu(1 1 1) surface: Density functional theory study

Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study

Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix

Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Effects of mole fraction and surface wettability on evaporation of Ar/Kr mixtures: A molecular dynamics study

Plant transpiration inspired biomass-derived solar evaporator for highly efficient solar vapor generation

Adsorption and Diffusion Properties of Functionalized MOFs for CO 2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

ReaxFF reactive molecular dynamic and density functional theory study on the co-pyrolysis mechanism of waste 1,1,1,2-tetrafluoroethane and waste plastics to produce high value-added chemicals and fuels

Molecular simulations of increased thermal energy storage in metal–organic heat carriers with R1234ze(E)/R32 mixtures combined with IRMOF-1

Transport Property of Methane and Ethane in K‑Illite Nanopores of Shale: Insights from Molecular Dynamic Simulations

Shale gas transport through the inorganic cylindrical and conical nanopores: A density gradient driven molecular dynamics

Supercritical water co-gasification of waste R134a and plastics to produce valuable chemicals and fuels: ReaxFF reactive molecular dynamic simulation

Supercritical water gasification of waste R410A refrigerant mixture for the resource utilization: ReaxFF reactive molecular dynamic simulation and density functional theory calculation study

Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study

Molecular dynamics simulation of aggregation of monocrystal and polycrystal copper nanoparticles

The adsorption of hydrogen sulfide in calcite pores: A molecular simulation study

Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study

Molecular characteristics of [BMIM][BF4] ionic liquids and water mixtures on the Pt surface

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