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An EQT-based cDFT approach for thermodynamic properties of confined fluid mixtures

机译：基于EQT的CDFT方法，用于监控流体混合物的热力学性质

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摘要

We present an empirical potential-based quasi-continuum theory (EQT) to predict the structure and thermodynamic properties of confined fluid mixtures. The central idea in the EQT is to construct potential energies that integrate important atomistic details into a continuum-based model such as the Nernst-Planck equation. The EQT potentials can be also used to construct the excess free energy functional, which is required for the grand potential in the classical density functional theory (cDFT). In this work, we use the EQT-based grand potential to predict various thermodynamic properties of a confined binary mixture of hydrogen and methane molecules inside graphene slit channels of different widths. We show that the EQT-cDFT predictions for the structure, surface tension, solvation force, and local pressure tensor profiles are in good agreement with the molecular dynamics simulations. Moreover, we study the effect of different bulk compositions and channel widths on the thermodynamic properties. Our results reveal that the composition of methane in the mixture can significantly affect the ordering of molecules and thermodynamic properties under confinement. In addition, we find that graphene is selective to methane molecules. Published by AIP Publishing.
机译：我们提出了一个基于经验电位准连续体理论（EQT）来预测的结构和限制流体混合物的热力学性质。在EQT的中心思想是构建一个重要的原子论细节融入基于连续的模型，如能斯特 - 普朗克方程式势能。所述EQT电位也可以用于构建过量自由能的功能，这是需要在经典密度泛函理论（CDFT）巨势。在这项工作中，我们使用基于EQT-巨势预测内不同宽度的石墨烯狭缝通道氢气和甲烷分子的密闭二元混合物的各种热力学性质。我们表明，EQT-CDFT预测的结构，表面张力，溶剂化力和局部压力张量配置文件与分子动力学模拟一致。此外，我们研究了不同的散装组合物和通道宽度对热力学性质的影响。我们的研究结果表明，甲烷的混合物中的组合物可以显著影响分子和在封闭条件下的热力学性质的排序。此外，我们发现，石墨烯是选择性的甲烷分子。通过AIP发布发布。

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