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

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.

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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://dx.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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