MOLECULAR-DYNAMICS INVESTIGATION OF SORPTION OF ARGON IN NACA ZEOLITE

被引：18

作者：

SANTIKARY, P ^{[1
]}

YASHONATH, S ^{[1
]}

机构：

[1] INDIAN INST SCI,SUPERCOMP EDUC & RES CTR,SOLID STATE & STRUCT CHEM UNIT,BANGALORE 560012,KARNATAKA,INDIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1992年 / 88卷 / 07期

关键词：

D O I：

10.1039/ft9928801063

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular dynamics calculation of argon in NaCaA zeolite at 393 K and 1 atom per cage is reported. Equilibrium properties such as guest-host interaction energy, guest-guest dimerization and bonding energy, various guest-host and guest-guest radial distribution functions and dynamical properties such as the mean-square displacement, power spectra and diffusion coefficient have been obtained.

引用

页码：1063 / 1066

页数：4

共 19 条

[1]

Allen M.P., 1990, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2]

DELARA EC, 1981, J PHYS-PARIS, V42, P1029

[3] MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .4. DIFFUSION OF METHANE IN SILICALITE [J].