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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 3
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Research Articles

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

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Article: e1810798 | Received 06 May 2020, Accepted 04 Aug 2020, Published online: 27 Aug 2020

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Read on this site (4)

Sebastian Schmitt, Truong Vo, Martin P. Lautenschlaeger, Simon Stephan & Hans Hasse. (2022) Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system. Molecular Physics 120:10.
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Simon Homes, Matthias Heinen, Jadran Vrabec & Johann Fischer. (2021) Evaporation driven by conductive heat transport. Molecular Physics 119:15-16.
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Yuhao Yan, Ying Liu, Xilei Wu, Jialiang Yang, Gongran Ye, Zhikai Guo & Xiaohong Han. Operating mechanism of pulsating heat pipe with different wettability from the perspective of thermo-hydrodynamic characteristics of vapor–liquid interface region. Numerical Heat Transfer, Part A: Applications 0:0, pages 1-26.
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Articles from other publishers (34)

Shahriyar G. Holagh & Wael H. Ahmed. (2024) Critical review of vertical gas-liquid slug flow: An insight to better understand flow hydrodynamics' effect on heat and mass transfer characteristics. International Journal of Heat and Mass Transfer 225, pages 125422.
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Kritanjan Polley, Kevin R. Wilson & David T. Limmer. (2024) On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces. The Journal of Physical Chemistry B.
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Dominik Schaefer, Babette Kunstmann, Sebastian Schmitt, Hans Hasse & Maximilian Kohns. (2024) Explosions of nanodroplets studied with molecular dynamics simulations. Physics of Fluids 36:3.
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Simon Stephan, Florian Fleckenstein & Hans Hasse. (2023) Vapor–Liquid Interfacial Properties of the Systems (Toluene + CO 2 ) and (Toluene + N 2 ): Experiments, Molecular Simulation, and Density Gradient Theory . Journal of Chemical & Engineering Data 69:2, pages 590-607.
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Simon Homes & Jadran Vrabec. (2024) Resistivities across the vapor–liquid interface of a simple fluid: An assessment of methods. Physics of Fluids 36:2.
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Sebastian Schmitt, Hans Hasse & Simon Stephan. (2024) Entropy scaling framework for transport properties using molecular-based equations of state. Journal of Molecular Liquids 395, pages 123811.
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Simon Stephan, Sebastian Schmitt, Hans Hasse & Herbert M. Urbassek. (2023) Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level. Friction 11:12, pages 2342-2366.
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Sebastian Schmitt, Gajanan Kanagalingam, Florian Fleckenstein, Daniel Froescher, Hans Hasse & Simon Stephan. (2023) Extension of the MolMod Database to Transferable Force Fields . Journal of Chemical Information and Modeling 63:22, pages 7148-7158.
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Vilde Bråten, Dominik Schaefer, Simon Stephan & Hans Hasse. (2023) Molecular dynamics simulation study on the mass transfer across vapor–liquid interfaces in azeotropic mixtures. The Journal of Chemical Physics 159:8.
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Ivan Antolović, Jens Staubach, Simon Stephan & Jadran Vrabec. (2023) Phase equilibria of symmetric Lennard-Jones mixtures and a look at the transport properties near the upper critical solution temperature. Physical Chemistry Chemical Physics 25:26, pages 17627-17638.
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Liang Liu, Zhengxiong Su, Yifan Du, Yuxing Li, Hui Han, Jianlu Zhu & Chongzheng Sun. (2023) Molecular dynamics study on the enhancement of heterogeneous nucleate boiling of mixed liquid on superhydrophilic surfaces. Applied Thermal Engineering 230, pages 120724.
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Yuhan Li, Lu-Wen Zhang & Benlong Wang. (2023) Role of Mutual Diffusion in the Dissolution Behavior of One Primary Bulk Gas Nanobubble in Liquid: A Molecular Dynamics Study. Langmuir 39:22, pages 7684-7693.
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Simon Homes, Matthias Heinen & Jadran Vrabec. (2023) Influence of molecular anisotropy and quadrupolar moment on evaporation. Physics of Fluids 35:5.
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Tarik Omer Ogurtani. (2023) Irreversible thermodynamics of surfaces and interfaces: Special reference to the strained thin solid films on the substrates: Theory and practice. Journal of Applied Physics 133:15.
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Dominik Schaefer, Simon Stephan, Kai Langenbach, Martin T. Horsch & Hans Hasse. (2023) Mass Transfer through Vapor–Liquid Interfaces Studied by Non-Stationary Molecular Dynamics Simulations. The Journal of Physical Chemistry B 127:11, pages 2521-2533.
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Isabel Nitzke, Rolf Stierle, Simon Stephan, Michael Pfitzner, Joachim Gross & Jadran Vrabec. (2023) Phase equilibria and interface properties of hydrocarbon propellant–oxygen mixtures in the transcritical regime. Physics of Fluids 35:3.
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Yafan Yang, Mohd Fuad Anwari Che Ruslan, Weiwei Zhu, Guangsi Zhao & Shuyu Sun. (2023) Interfacial behaviors of the H2O+CO2+CH4+C10H22 system in three phase equilibrium: A combined molecular dynamics simulation and density gradient theory investigation. Journal of Molecular Liquids 370, pages 121031.
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Simon Stephan, Harry Cárdenas, Andrés Mejía & Erich A. Müller. (2023) The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures. Fluid Phase Equilibria 564, pages 113596.
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Xianqiang Deng, Xiaoxiao Xu, Xiang Song, Qibin Li & Chao Liu. (2023) Boiling heat transfer of CO2/lubricant on structured surfaces using molecular dynamics simulations. Applied Thermal Engineering 219, pages 119682.
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David Fertig, Hans Hasse & Simon Stephan. (2022) Transport properties of binary Lennard-Jones mixtures: Insights from entropy scaling and conformal solution theory. Journal of Molecular Liquids 367, pages 120401.
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Varun Mandalaparthy, Pho T. Bui & W. G. Noid. (2022) The influence of cross-interactions between dilute cosolutes upon liquid interfaces. The Journal of Chemical Physics 157:18.
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Shouyin Cai, Xiaoxiao Li, Lin Yu, Lu Zhang & Erguang Huo. (2022) Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study. Journal of Molecular Liquids 365, pages 120112.
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Jens Staubach & Simon Stephan. (2022) Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory. The Journal of Chemical Physics 157:12.
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D. Schaefer, J. Staubach, S. Stephan & H. Hasse. (2022) Mass Transfer through Vapor‐Liquid Interfaces of Binary Mixtures studied by Non‐Stationary Molecular Dynamics Simulations. Chemie Ingenieur Technik 94:9, pages 1352-1352.
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Yuan-Zheng Tang, Lian-Feng Wu, Juan Xue, Hui-Fang Li, Jiang-Shan Gao, Yan He & Lian-Xiang Ma. (2022) Effects of wettability and heat flux on water nanofilm phase change over copper plate. Applied Thermal Engineering 213, pages 118638.
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Hirofumi Tabe, Kiryu Hiramatsu, Kazumichi Kobayashi, Hiroyuki Fujii, Masao Watanabe & Tsuyoshi Totani. (2022) Molecular dynamics study of evaporation induced by locally heated argon liquid. Applied Thermal Engineering 212, pages 118472.
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Chathura J. Kankanamge, Frances D. Lenahan, Tobias Klein & Andreas P. Fröba. (2022) Viscosity and Interfacial Tension of Binary Mixtures Consisting of an n-Alkane, Branched Alkane, Primary Alcohol, or Branched Alcohol and a Dissolved Gas Using Equilibrium Molecular Dynamics Simulations. International Journal of Thermophysics 43:7.
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Nima Samkhaniani & Alexander Stroh. (2022) Simulation of Single Vapor Bubble Condensation with Sharp Interface Mass Transfer Model. Thermo 2:3, pages 149-159.
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Y. Cao, H. A. Dhahad, A. Khandakar, M. E. H. Chowdury, M. A. Ayari, S. M. Alizadeh & B. Vaferi. (2022) Employing computational fluid dynamics technique for analyzing the PACK-1300XY with methanol and isopropanol mixture. Scientific Reports 12:1.
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Yingbiao Xu, Yefei Wang, Tingyi Wang, Lingyu Zhang, Mingming Xu & Han Jia. (2022) Demulsification of Heavy Oil-in-Water Emulsion by a Novel Janus Graphene Oxide Nanosheet: Experiments and Molecular Dynamic Simulations. Molecules 27:7, pages 2191.
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Daniel Bellaire, Oliver Großmann, Kerstin Münnemann & Hans Hasse. (2022) Diffusion coefficients at infinite dilution of carbon dioxide and methane in water, ethanol, cyclohexane, toluene, methanol, and acetone: A PFG-NMR and MD simulation study. The Journal of Chemical Thermodynamics 166, pages 106691.
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Dong Niu, Hongtao Gao, Guihua Tang & Yuying Yan. (2021) Droplet Nucleation and Growth in the Presence of Noncondensable Gas: A Molecular Dynamics Study. Langmuir 37:30, pages 9009-9016.
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Suman Chakraborty, Haiwen Ge & Li Qiao. (2021) Molecular Dynamics Simulations of Vapor–Liquid Interface Properties of n -Heptane/Nitrogen at Subcritical and Transcritical Conditions . The Journal of Physical Chemistry B 125:25, pages 6968-6985.
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Michaela Heier, Simon Stephan, Felix Diewald, Ralf Müller, Kai Langenbach & Hans Hasse. (2021) Molecular Dynamics Study of Wetting and Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on a Planar Wall. Langmuir 37:24, pages 7405-7419.
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