Constant Pressure Path Integral Gibbs Ensemble Monte Carlo Method

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• 作者：Piotr Kowalczyk ; Piotr A. Gauden ; Artur P. Terzyk ; Evangelia Pantatosaki ; George K. Papadopoulos
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：July 9, 2013
• 年：2013
• 卷：9
• 期：7
• 页码：2922-2929
• 全文大小：421K
• 年卷期：v.9,no.7(July 9, 2013)
• ISSN：1549-9626

文摘

We present the implementation of a real-space constant pressure path integral Gibbs ensemble Monte Carlo (CP-PIGEMC) method for the simulation of one-component fluid consists of distinguishable quantum particles (henceforth referred to as Boltzmannons) in an external potential field at finite temperatures. We apply this simulation method to study the para-H₂ adsorption in NaX zeolite at 77 K and pressures up to 100 bar. We present a new set of effective solid鈥揻luid parameters optimized for path integral simulations of hydrogen isotope adsorption and separation in synthetic zeolites. The agreement among CP-PIGEMC, experiment, and the path integral grand canonical Monte Carlo method (PIGCMC) is very good, even at high pressures. CP-PIGEMC is a particularly useful method for simulation of one-component quantum fluid composed of Boltzmannons at finite temperatures, when the chemical potential is difficult to measure or calculate explicitly.