ABSTRACT
ALEKSANDERBRODKAInstituteofPhysics,UniversityofSilesia,Katowice, Poland
I.Introduction
II.MolecularDynamicsSimulationofMoleculesinModelPore A.A"closed"poremodel B.An"open"poremodel C.Dynamicsofmoleculesinpores
244 245 246 247
III.MoleculesinCylindricalSilicaPores251 A.Cyclohexaneatlowdensities251 B.C60/C6H12mixture257 C.Sulfurhexafluoride259 D.Acetone265
IV.Liquid-PlasticPhaseTransitionofCyclohexaneinSilicaCavities271
V.ConcludingRemarks
References
Computersimulationisausefulmethodtostudypropertiesofmoleculesnotonly inbulkphasesbutalsoinporousmaterials(forreviewseeRef.l).Behaviorof moleculestrappedinaporedependsontheporeshape,featuresofthesolidsurface,andnatureofsurfaceinteractions.Thesefactorscanberelativelyeasilymodifiedinthesimulationofmoleculardynamics(MD),whichgivespossibilitiesto investigatestructuralandtime-dependentpropertiesofmolecules.However,dueto thecomplexityofthesystem(porousmaterialwithadsorbedmolecules)itisnecessarytomakecertainassumptionsabouttheshapeoftheporeanditssurface,as
well as to model the molecules. In many computer simulations, pores are represented by slits between two parallel walls of structureless surfaces [2-7] or crystalline ones [8-9], whereas in others the pores are in the shape of a cylinder with smooth surfaces [10-12]. In all these studies, molecules are approximated by onecenter particles, and the MD calculations are limited to simulations of the translational motion.
