Simulation and Modeling

Overview

Projects

(16)

Publications

(37)

Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields (2019) Higgoda U, Hewa Kankanamge CJK, Hellmann R, Koller TM, Fröba AP Journal article, Original article Diffusivities in 1-alcohols containing dissolved H2, He, N2, CO, or CO2 close to infinite dilution (2019) Wu W, Klein T, Kerscher M, Rausch MH, Koller TM, Giraudet C, Fröba AP Journal article, Original article Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane (2019) Higgoda U, Hellmann R, Koller TM, Fröba AP Journal article, Original article Liquid Viscosity and Surface Tension of n-Hexane, n-Octane, n-Decane, and n-Hexadecane up to 573 K by Surface Light Scattering (2019) Klein T, Yan S, Cui J, Magee JW, Kroenlein K, Rausch MH, Koller TM, Fröba AP Journal article, Original article Self-diffusion coefficient and viscosity of methane and carbon dioxide via molecular dynamics simulations based on new ab initio-derived force fields (2019) Higgoda U, Hellmann R, Koller TM, Fröba AP Journal article, Original article Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and Molecular Dynamics Simulations (2018) Klein T, Wu W, Rausch MH, Giraudet C, Koller TM, Fröba AP Journal article, Original article Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution (2018) Giraudet C, Klein T, Zhao G, Rausch MH, Koller TM, Fröba AP Journal article, Original article

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