Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane

Schmidt P, Kerscher M, Klein T, Jander JH, Bioucas F, Rüde T, Li S, Stadelmaier M, Hanyon S, Fathalla R, Bösmann A, Preuster P, Wasserscheid P, Koller TM, Rausch MH, Fröba AP (2022)

Publication Language: English

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2022

Journal

International Journal of Hydrogen Energy Elsevier

Publisher: PERGAMON-ELSEVIER SCIENCE LTD

Book Volume: 47

Pages Range: 6111-6130

Journal Issue: 9

DOI: 10.1016/j.ijhydene.2021.11.198

Abstract

For the efficient design of hydrogenation and dehydrogenation processes, a comprehensive database for the viscosity, surface tension, and density of mixtures of the diphenylmethane-based liquid organic hydrogen carrier system and the pure intermediate cyclohexylphenylmethane measured by complementary optical and conventional methods and calculated by molecular dynamics simulations at process-relevant temperatures up to 623 K is presented. The simulations employ self-developed force fields including a new one for cyclohexylphenylmethane and reveal surface enrichment and orientation effects influencing the surface tension. Relatively simple correlation and prediction approaches yield accurate representations as function of temperature and degree of hydrogenation (DoH) of the mixtures with average absolute relative deviations (AARD) of 0.07% for the density and 2.9% for the surface tension. Application of the extended hard sphere theory considering the presented accurate density data allows capturing the highly nonlinear DoH-dependent behavior of the dynamic viscosity with an AARD of 2.9%. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Authors with CRIS profile

Patrick Schmidt Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Manuel Kerscher Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Julius Jander Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Francisco Bioucas Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Timo Schärfe Technische Fakultät Shao Li Lehrstuhl für Chemische Reaktionstechnik (CRT) Andreas Bösmann Lehrstuhl für Chemische Reaktionstechnik (CRT) Peter Wasserscheid Lehrstuhl für Chemische Reaktionstechnik (CRT) Thomas Manfred Koller Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Michael Rausch Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)

Additional Organisation(s)

Erlangen Graduate School in Advanced Optical Technologies (SAOT)

Related research project(s)

Thermophysical properties of the LOHC system for conditions related to high-performance release of hydrogen Emissionsfreier und stark emissionsreduzierter Bahnverkehr auf nicht-elektrifizierten Strecken Jan. 1, 2019 - Dec. 31, 2023 Thermophysical Properties of Long-Chained Hydrocarbons, Alcohols, and their Mixtures with Dissolved Gases Nov. 1, 2018 - March 31, 2022

Involved external institutions

Forschungszentrum Jülich / Research Centre Jülich (FZJ) DE Germany (DE)

How to cite

APA:

Schmidt, P., Kerscher, M., Klein, T., Jander, J.H., Bioucas, F., Rüde, T.,... Fröba, A.P. (2022). Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane. International Journal of Hydrogen Energy, 47(9), 6111-6130. https://doi.org/10.1016/j.ijhydene.2021.11.198

MLA:

Schmidt, Patrick, et al. "Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane." International Journal of Hydrogen Energy 47.9 (2022): 6111-6130.

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