Journal Article

FZJ-2021-00596

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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. S. ; Veroutis, E.FZJ* ; Dürr, S. ; Preuster, P.FZJ* ; Koller, T. M. ; Rausch, M. H. (Corresponding author) ; Economou, I. G. ; Wasserscheid, P.FZJ* ; Fröba, A. P.

2020
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/27028  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.

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Contributing Institute(s):

1. Grundlagen der Elektrochemie (IEK-9)
2. Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien (IEK-11)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2020

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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