轻气体在共价有机骨架中的吸附：经典密度泛函理论与巨正则蒙特卡罗模拟的比较
Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations
摘要：
基于PC-SAFT状态方程，提出了一种经典的密度泛函理论（cDFT）方法，用于计算纯物质及其混合物在共价有机骨架（COFs）中的吸附平衡.计算了甲烷、乙烷、正丁烷和氮气在COFs TpPa-1和2，3-DhaTph中的吸附等温线，并与巨正则蒙特卡罗（GCMC）模拟结果进行了比较。研究了甲烷/乙烷和甲烷/正丁烷二元体系的混合物吸附。PC-SAFT DFT和GCMC之间获得的所有吸附等温线的压力高达50巴的优秀协议。cDFT的形式主义准确地预测选择性积累的较长的碳氢化合物的二元混合物中考虑COFs。该应用程序显示了大量的预测能力的PC-SAFT DFT解决在三维几何形状和结果表明，该方法在未来也可以应用于有效的优化力场参数或多孔材料的结构特性的基础上的分析理论，而不是随机模拟。
英文摘要：
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms of methane, ethane, n-butane and nitrogen in the COFs TpPa-1 and 2,3-DhaTph are calculated and compared to results from grand canonical Monte Carlo (GCMC) simulations. Mixture adsorption is investigated for the methane/ethane and methane/n-butane binary systems. Excellent agreement between PC-SAFT DFT and GCMC is obtained for all adsorption isotherms up to pressures of 50 bar. The cDFT formalism accurately predicts the selective accumulation of longer hydrocarbons for binary mixtures in the considered COFs. This application shows substantial predictive power of PC-SAFT DFT solved in three-dimensional geometries and the results suggest the method can in the future also be applied for efficient optimization of force field parameters or of structural properties of the porous material based on an analytical theory as opposed to a stochastic simulation.
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