Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations

Kerscher M, Klein T, Schulz P, Veroutis E, Dürr S, Preuster P, Koller TM, Rausch MH, Economou IG, Wasserscheid P, Fröba AP (2020)

Publication Language: English

Publication Type: Journal article, Original article

Publication year: 2020

Journal

International Journal of Hydrogen Energy Elsevier

Book Volume: 45

Pages Range: 28903-28919

Journal Issue: 53

DOI: 10.1016/j.ijhydene.2020.07.261

Abstract

This work contributes to the characterization of the liquid organic hydrogen carrier (LOHC) system diphenylmethane/dicyclohexylmethane by the experimental determination and molecular simulation of the thermophysical properties of the dehydrogenated and fully hydrogenated compounds in a process-relevant temperature range of up to 623 K. Liquid density, liquid viscosity, surface tension and liquid self-diffusion coefficient data measured by vibrating-tube densimeters, surface light scattering, rotational viscometry and NMR spectroscopy are correlated and compared with available literature data which are mostly restricted to temperatures below 473 K. Furthermore, it is demonstrated that an L-OPLS force field (FF) modified in the present study outperforms commonly used FFs from literature in predicting the thermophysical properties of both substances by equilibrium molecular dynamics simulations.

Authors with CRIS profile

Manuel Kerscher Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Peter Schulz Lehrstuhl für Chemische Reaktionstechnik (CRT) Stefan Dürr 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) Peter Wasserscheid Lehrstuhl für Chemische Reaktionstechnik (CRT) 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) National Centre for Scientific Research (NCSR) "Demokritos" GR Greece (GR)

How to cite

APA:

Kerscher, M., Klein, T., Schulz, P., Veroutis, E., Dürr, S., Preuster, P.,... Fröba, A.P. (2020). Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations. International Journal of Hydrogen Energy, 45(53), 28903-28919. https://doi.org/10.1016/j.ijhydene.2020.07.261

MLA:

Kerscher, Manuel, et al. "Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations." International Journal of Hydrogen Energy 45.53 (2020): 28903-28919.

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