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000890002 1001_ $$0P:(DE-HGF)0$$aKerscher, Manuel$$b0
000890002 245__ $$aThermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
000890002 260__ $$aNew York, NY [u.a.]$$bElsevier$$c2020
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000890002 520__ $$aThis 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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000890002 7001_ $$0P:(DE-HGF)0$$aKlein, Tobias$$b1
000890002 7001_ $$0P:(DE-HGF)0$$aSchulz, Peter S.$$b2
000890002 7001_ $$0P:(DE-Juel1)171130$$aVeroutis, Emmanouil$$b3
000890002 7001_ $$0P:(DE-HGF)0$$aDürr, Stefan$$b4
000890002 7001_ $$0P:(DE-Juel1)174308$$aPreuster, Patrick$$b5
000890002 7001_ $$0P:(DE-HGF)0$$aKoller, Thomas M.$$b6
000890002 7001_ $$00000-0003-0719-6758$$aRausch, Michael H.$$b7$$eCorresponding author
000890002 7001_ $$0P:(DE-HGF)0$$aEconomou, Ioannis G.$$b8
000890002 7001_ $$0P:(DE-Juel1)162305$$aWasserscheid, Peter$$b9
000890002 7001_ $$0P:(DE-HGF)0$$aFröba, Andreas P.$$b10
000890002 773__ $$0PERI:(DE-600)1484487-4$$a10.1016/j.ijhydene.2020.07.261$$gVol. 45, no. 53, p. 28903 - 28919$$n53$$p28903 - 28919$$tInternational journal of hydrogen energy$$v45$$x0360-3199$$y2020
000890002 8564_ $$uhttps://juser.fz-juelich.de/record/890002/files/1-s2.0-S0360319920329360-mmc1.pdf$$yPublished on 2020-08-26. Available in OpenAccess from 2021-08-26.
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