Thermophysical Properties of n-Hexane under the Influence of Dissolved Hydrogen by Experiments and Equilibrium Molecular Dynamics Simulations

Damp P, Sun Y, Hewa Kankanamge CJK, Jander JH, Rausch MH, Klein T, Koller TM, Fröba AP (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Journal of Chemical and Engineering Data American Chemical Society

Book Volume: 70

Pages Range: 4548-4568

Journal Issue: 11

DOI: 10.1021/acs.jced.5c00475

Abstract

This study demonstrates the applicability of different experimental techniques in combination with equilibrium molecular dynamics (EMD) simulations for investigating the influence of hydrogen (H2) on various thermophysical properties of n-hexane at temperatures T from (298 to 473) K and pressures p from (0.1 to 20) MPa at or close to vapor-liquid equilibrium. The amount fraction of H2in the liquid phase, xH2, and the liquid density ρ are determined via the isochoric saturation method and vibrating-tube densimetry. Polarization-difference Raman spectroscopy (PDRS) serves to characterize xH2during dynamic light scattering (DLS) experiments allowing access to the thermal diffusivity a and the Fick diffusion coefficient D11in the liquid phase as well as surface light scattering (SLS) experiments used to determine the liquid dynamic viscosity η and the vapor-liquid interfacial tension σ. With increasing p and xH2, the measurement results for a and D11are not significantly affected, except for states approaching the critical point. The experimental data for ρ, η, and σ show decreasing values with increasing xH2. The EMD simulations predict the influence of H2on D11, η, σ, and ρ well, and allow to discuss the behavior of D11and σ in connection with the fluid structure.

Authors with CRIS profile

Paul Damp Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Yongzhen Sun Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Chathura Jayan Kankanamge Hewa Kankanamge Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Julius Jander Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Michael Rausch Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Thomas Manfred Koller Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)

How to cite

APA:

Damp, P., Sun, Y., Hewa Kankanamge, C.J.K., Jander, J.H., Rausch, M.H., Klein, T.,... Fröba, A.P. (2025). Thermophysical Properties of n-Hexane under the Influence of Dissolved Hydrogen by Experiments and Equilibrium Molecular Dynamics Simulations. Journal of Chemical and Engineering Data, 70(11), 4548-4568. https://doi.org/10.1021/acs.jced.5c00475

MLA:

Damp, Paul, et al. "Thermophysical Properties of n-Hexane under the Influence of Dissolved Hydrogen by Experiments and Equilibrium Molecular Dynamics Simulations." Journal of Chemical and Engineering Data 70.11 (2025): 4548-4568.

BibTeX: Download