Motevaselian M H, Mashayak S Y, Aluru N R
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
J Chem Phys. 2015 Sep 28;143(12):124106. doi: 10.1063/1.4930924.
Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.
基于经验势的准连续介质理论（EQT）提供了一种将原子细节纳入连续介质框架（如能斯特-普朗克方程）的途径。EQT还可用于构建经典密度泛函理论（cDFT）的巨势泛函。EQT与cDFT的结合提供了一种简单快速的方法来预测受限流体的非均匀密度、势分布和热力学性质。我们将EQT-cDFT方法扩展到受限流体混合物，并通过模拟石墨烯狭缝状通道内甲烷和氢气的混合物来进行演示。我们表明，对于受限流体混合物结构的EQT-cDFT预测与分子动力学模拟结果相当吻合。此外，我们的结果表明，石墨烯狭缝纳米孔对甲烷的吸附具有选择性，优于氢气。
