Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane
Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane
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DOI：
10.1016/j.ijhydene.2021.11.198
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发表时间：
2021-12
影响因子：
7.2
通讯作者：
P. Schmidt;M. Kerscher;Tobias Klein;J. Jander;Francisco E. Berger Bioucas;Timo Rüde;Shao-gang Li;M. Stadelmaier;Samantha Hanyon;Ramy R. Fathalla;A. Bösmann;P. Preuster;P. Wasserscheid;T. Koller;M. Rausch;A. Fröba
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文献类型：
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作者：
P. Schmidt;M. Kerscher;Tobias Klein;J. Jander;Francisco E. Berger Bioucas;Timo Rüde;Shao-gang Li;M. Stadelmaier;Samantha Hanyon;Ramy R. Fathalla;A. Bösmann;P. Preuster;P. Wasserscheid;T. Koller;M. Rausch;A. Fröba
为了有效地设计加氢和脱氢过程，建立了基于二苯甲烷的液态有机氢载体体系和纯中间体环己基苯基甲烷混合物的粘度、表面张力和密度的综合数据库，采用互补光学和常规方法测量并通过分子动力学模拟计算了过程相关温度至623℃。模拟采用了自己开发的力场，包括一个新的环己基苯基甲烷力场，揭示了表面富集度和取向效应对表面张力的影响。相对简单的关联和预测方法得到了混合物的温度和氢化度(DoH)的精确表示，密度的平均绝对相对偏差(AARD)为0.07%，表面张力的平均绝对相对偏差(AARD)为2.9%。应用扩展的硬球理论，考虑到给出的精确密度数据，可以捕捉到动态粘度的高度非线性的DoH相关行为，AARD为2.9%。
For the efficient design of hydrogenation and dehydrogenation processes, a comprehensive database for the viscosity, surface tension, and density of mixtures of the diphenylmethane-based liquid organic hydrogen carrier system and the pure intermediate cyclohexylphenylmethane measured by complementary optical and conventional methods and calculated by molecular dynamics simulations at process-relevant temperatures up to 623 K is presented. The simulations employ self-developed force fields including a new one for cyclohexylphenylmethane and reveal surface enrichment and orientation effects influencing the surface tension. Relatively simple correlation and prediction approaches yield accurate representations as function of temperature and degree of hydrogenation (DoH) of the mixtures with average absolute relative deviations (AARD) of 0.07% for the density and 2.9% for the surface tension. Application of the extended hard-sphere theory considering the presented accurate density data allows capturing the highly nonlinearDoH-dependent behavior of the dynamic viscosity with an AARD of 2.9%.