title: Constant Pressure Path Integral Gibbs Ensemble Monte Carlo Method.
abstract: 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-fluid 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.
authors.affiliation: Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology , P.O. Box U1987, Perth, 6845 Western Australia, Australia.
authors.forename: Piotr
authors.initials: P
authors.lastname: Kowalczyk
authors.affiliation: Department of Chemistry, Physicochemistry of Carbon Materials Research Group, N. Copernicus University , Gagarin St. 7, 87-100 Torun, Poland.
authors.forename: Piotr A
authors.initials: PA
authors.lastname: Gauden
authors.affiliation: Department of Chemistry, Physicochemistry of Carbon Materials Research Group, N. Copernicus University , Gagarin St. 7, 87-100 Torun, Poland.
authors.forename: Artur P
authors.initials: AP
authors.lastname: Terzyk
authors.affiliation: School of Chemical Engineering, National Technical University of Athens , 9 Heroon Polytechniou Street, 157 80 Athens, Greece.
authors.forename: Evangelia
authors.initials: E
authors.lastname: Pantatosaki
authors.affiliation: School of Chemical Engineering, National Technical University of Athens , 9 Heroon Polytechniou Street, 157 80 Athens, Greece.
authors.forename: George K
authors.initials: GK
authors.lastname: Papadopoulos