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dc.contributor.authorKowalczyk, Piotr
dc.contributor.authorGauden, P.
dc.contributor.authorTerzyk, A.
dc.contributor.authorPantatosaki, E.
dc.contributor.authorPapadopoulos, G.
dc.date.accessioned2017-01-30T11:20:32Z
dc.date.available2017-01-30T11:20:32Z
dc.date.created2013-07-30T20:00:21Z
dc.date.issued2013
dc.identifier.citationKowalczyk, Piotr and Gauden, Piotr A. and Terzyk, Artur P. and Pantatosaki, Evangelia and Papadopoulos, George K. 2013. Constant pressure path integral Gibbs ensemble Monte Carlo method. Journal of Chemical Theory and Computation. 9 (7): pp. 2922-2929.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/10730
dc.identifier.doi10.1021/ct400110c
dc.description.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.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.

dc.publisherAmerican Chemical Society
dc.titleConstant pressure path integral Gibbs ensemble Monte Carlo method
dc.typeJournal Article
dcterms.source.volume9
dcterms.source.number7
dcterms.source.startPage2922
dcterms.source.endPage2929
dcterms.source.issn15499618
dcterms.source.titleJournal of Chemical Theory and Computation
curtin.department
curtin.accessStatusFulltext not available


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