This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/27028 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.ijhydene.2020.07.261 in citations.
Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
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-relev...
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Personal Name(s): | Kerscher, Manuel |
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Klein, Tobias / Schulz, Peter S. / Veroutis, Emmanouil / Dürr, Stefan / Preuster, Patrick / Koller, Thomas M. / Rausch, Michael H. (Corresponding author) / Economou, Ioannis G. / Wasserscheid, Peter / Fröba, Andreas P. | |
Contributing Institute: |
Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien; IEK-11 Grundlagen der Elektrochemie; IEK-9 |
Published in: | International journal of hydrogen energy, 45 (2020) 53, S. 28903 - 28919 |
Imprint: |
New York, NY [u.a.]
Elsevier
2020
|
DOI: |
10.1016/j.ijhydene.2020.07.261 |
Document Type: |
Journal Article |
Research Program: |
Electrochemical Storage |
Link: |
Published on 2020-08-26. Available in OpenAccess from 2021-08-26. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.ijhydene.2020.07.261 in citations.
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. |