Add to ORKGMonte Carlo simulations are reported for an Ar-13 cluster confined to an alpha-cage of zeolite A. The preferred geometry of the confined cluster is different from that of the free cluster. The cluster has a central atom only at low temperatures (below 40 K). The distribution of short-time potential energy averages can exhibit more than two peaks, unlike in the free cluster. This is attributed to the heterogeneous environment provided by the zeolite. The properties of the confined cluster seem to be dictated by a competition between the guest-guest and guest-host interactions. The value of the root-mean-squared bond length fluctuation, delta, on 'melting' is less than that observed for the free cluster
The use of bare cluster models to understand the nature of zeolite-substrate interactions may be imp...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...
Monte Carlo simulations are reported for an Ar-13 cluster confined to an alpha-cage of zeolite A. Th...
A Monte Carlo simulation of a thirteen-atom argon cluster in supercages of zeolite NaCaA is reported...
A Monte Carlo simulation of a thirteen-atom argon cluster in supercages of zeolite NaCaA is reported...
Monte Carlo and molecular dynamics simulations on an Ar-13 cluster in zeolite L have been carried ou...
Monte Carlo and molecular dynamics simulations on an Ar13 cluster in zeolite L have been carried out...
Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clus...
Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clus...
Fig. I. Potential function between Ar and the cavity. The radius of cavity Received 16 September 199...
Configurational-bias Monte Carlo simulation of n-butane in NaY zeolite has been reported at differen...
Abstract：The arrangement of encapsulated Ar atoms in the molecular-dimensioned cavities of fully deh...
Classical mechanical isothermal molecular dynamics simulations are used to model Xe atoms and XeN cl...
Detailed molecular dynamics simulations of argon in zeolite NaCaA are reported. Thermodynamic, struc...
The use of bare cluster models to understand the nature of zeolite-substrate interactions may be imp...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...
Monte Carlo simulations are reported for an Ar-13 cluster confined to an alpha-cage of zeolite A. Th...
A Monte Carlo simulation of a thirteen-atom argon cluster in supercages of zeolite NaCaA is reported...
A Monte Carlo simulation of a thirteen-atom argon cluster in supercages of zeolite NaCaA is reported...
Monte Carlo and molecular dynamics simulations on an Ar-13 cluster in zeolite L have been carried ou...
Monte Carlo and molecular dynamics simulations on an Ar13 cluster in zeolite L have been carried out...
Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clus...
Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clus...
Fig. I. Potential function between Ar and the cavity. The radius of cavity Received 16 September 199...
Configurational-bias Monte Carlo simulation of n-butane in NaY zeolite has been reported at differen...
Abstract：The arrangement of encapsulated Ar atoms in the molecular-dimensioned cavities of fully deh...
Classical mechanical isothermal molecular dynamics simulations are used to model Xe atoms and XeN cl...
Detailed molecular dynamics simulations of argon in zeolite NaCaA are reported. Thermodynamic, struc...
The use of bare cluster models to understand the nature of zeolite-substrate interactions may be imp...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...
Molecular dynamics calculations are reported for Xe in sodium Y zeolite with varying strengths of so...