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

被引：41

作者：

Kerscher, Manuel ^{[1
,2
]}

Klein, Tobias ^{[1
,2
]}

Schulz, Peter S. ^{[3
]}

Veroutis, Emmanouil ^{[4
]}

Duerr, Stefan ^{[3
]}

Preuster, Patrick ^{[5
]}

Koller, Thomas M. ^{[1
,2
]}

Rausch, Michael H. ^{[1
,2
]}

Economou, Ioannis G. ^{[6
,7
]}

Wasserscheid, Peter ^{[3
,5
]}

Froeba, Andreas P. ^{[1
,2
]}

机构：

[1] Friedrich Alexander Univ Erlangen Nurnberg FAU, Dept Chem & Biol Engn CBI, Inst Adv Opt Technol Thermophys Properties AOT TP, Paul Gordan Str 8, D-91052 Erlangen, Germany

[2] Friedrich Alexander Univ Erlangen Nurnberg FAU, Erlangen Grad Sch Adv Opt Technol SAOT, Paul Gordan Str 8, D-91052 Erlangen, Germany

[3] Friedrich Alexander Univ Erlangen Nurnberg FAU, Dept Chem & Biol Engn CBI, Inst Chem React Engn CRT, Egerlandstr 3, D-91058 Erlangen, Germany

[4] Forschungszentrum Julich, IEK 9,Ostring 010, D-52425 Julich, Germany

[5] Forschungszentrum Julich, Helmholtz Inst Erlangen Nurnberg Renewable Energy, Egerlandstr 3, D-91058 Erlangen, Germany

[6] Natl Ctr Sci Res Demokritos, Inst Nanosci & Nanotechnol, Mol Thermodynam & Modelling Mat Lab, GR-15310 Aghia Paraskevi, Greece

[7] Texas A&M Univ Qatar, Chem Engn Program, POB 23874, Doha, Qatar

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2020年 / 45卷 / 53期

关键词：

Equilibrium molecular dynamics simulations; Experiment; Liquid organic hydrogen carriers; Surface tension; Viscosity; UNITED-ATOM DESCRIPTION; EQUATION-OF-STATE; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; SURFACE-TENSION; MELTING LINE; FORCE-FIELD; M-XYLENE; VISCOSITY; MIXTURES;

D O I：

10.1016/j.ijhydene.2020.07.261

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：28903 / 28919

页数：17

共 82 条

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