Generalized form for finite-size corrections in mutual diffusion coefficients of multicomponent mixtures obtained from equilibrium molecular dynamics simulation

SH Jamali, A Bardow, TJH Vlugt… - Journal of chemical …, 2020 - ACS Publications
The system-size dependence of computed mutual diffusion coefficients of multicomponent
mixtures is investigated, and a generalized correction term is derived. The generalized finite …

Diffusivities in 1-Alcohols Containing Dissolved H2, He, N2, CO, or CO2 Close to Infinite Dilution

W Wu, T Klein, M Kerscher, MH Rausch… - The Journal of …, 2019 - ACS Publications
The influence of the strength of intermolecular interactions on mass diffusive processes
remains poorly understood for mixtures of associative liquids with dissolved gases. For …

Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution

C Giraudet, T Klein, G Zhao, MH Rausch… - The Journal of …, 2018 - ACS Publications
In the present study, dynamic light scattering (DLS) experiments and molecular dynamics
(MD) simulations were used for the investigation of the molecular diffusion in binary mixtures …

Mutual and thermal diffusivities as well as fluid-phase equilibria of mixtures of 1-hexanol and carbon dioxide

W Wu, T Klein, M Kerscher, MH Rausch… - The Journal of …, 2020 - ACS Publications
This work contributes to an improved understanding of the fluid-phase behavior and
diffusion processes in mixtures of 1-hexanol and carbon dioxide (CO2) at temperatures …

Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and …

T Klein, W Wu, MH Rausch, C Giraudet… - The Journal of …, 2018 - ACS Publications
This study contributes to a fundamental understanding of how the liquid structure in a model
system consisting of weakly associative n-hexane (n-C6H14) and carbon dioxide (CO2) …

Translational and rotational diffusion coefficients of gold nanorods dispersed in mixtures of water and glycerol by polarized dynamic light scattering

FE Berger Bioucas, C Damm, W Peukert… - The Journal of …, 2019 - ACS Publications
Polarized dynamic light scattering (DLS) gives access to orientation-averaged translational
and rotational diffusion coefficients of anisotropic particles dispersed in fluids in a single …

Thermal conductivity of hydrocarbon liquid organic hydrogen carrier systems: measurement and prediction

FE Berger Bioucas, M Piszko, M Kerscher… - Journal of Chemical & …, 2020 - ACS Publications
In this study, the thermal conductivity of diphenylmethane, benzyltoluene, and
dibenzyltoluene and their fully hydrogenated counterparts relevant in the context of the …

Thermal and mutual diffusivities of fuel-related binary liquid mixtures under pre-combustion conditions

M Piszko, W Wu, S Will, MH Rausch, C Giraudet… - Fuel, 2019 - Elsevier
In modelling heating and evaporation of fuel droplets, intra-droplet heat and mass transfer
has to be considered. This is only possible with the help of reliable data for thermal and …

Fick Diffusion Coefficient in Binary Mixtures of [HMIM][NTf2] and Carbon Dioxide by Dynamic Light Scattering and Molecular Dynamics Simulations

T Klein, M Piszko, CJ Kankanamge… - The Journal of …, 2021 - ACS Publications
Dynamic light scattering (DLS) experiments and equilibrium molecular dynamics (EMD)
simulations were performed in the saturated liquid phase of the binary mixture of 1-hexyl-3 …

Liquid viscosity, interfacial tension, thermal diffusivity and mutual diffusivity of n-Tetradecane with dissolved carbon dioxide

J Cui, J Wu, S Bi - Fluid Phase Equilibria, 2021 - Elsevier
Abstract Systems in connection with hydrocarbons with dissolved carbon dioxide (CO 2) are
widespread in various chemical and engineering applications such as Fischer–Tropsch (FT) …