canonical

期刊名称：MolecularPhysics

作者：Smit,Berend

年份：2006年

期号：第1期

关键词：TheoreticalorMathematical/adsorption;MonteCarlomethods;

organiccompounds/grandcanonicalMonteCarlosimulations;chainmolecules;

adsorptionisotherms;alkanes;zeolites;opensystems;grandcanonical

enmble;exchangestep;configurational-biasMonteCarlotechnique;butane;

hexane;zeolitesilicate/A6845DAdsorptionanddesorptionkinetics;

evaporationandcondensationA8265MSorptionandaccommodation

coefficients(surfacechemistry)

摘要：Simulationsofopensystemsareperformedconvenientlyinthegrand

inmoleculessimulationsofthistypeconvergevery

poorlybecauoftheverylowprobabilityofasuccessfulinrtionintheexchange

,itisshownthattherecentlydevelopedconfigurational-biasMonte

CarlotechniquecanbeudinagrandcanonicalMonteCarlosimulationtomake

ofthistechniqueisillustratedby

calculationsoftheadsorptionisothermsofbutaneandhexaneinthezeolite

silicate.

内容由中国教育图书进出口有限公司引进

Grand-canonicalMonteCarlosimulationsofchain

molecules:Adsorptionisothermsofalkanesin

zeolites