Molecular Dynamics of Liquid Argon: Collision Times and Durations
作者:
J. Samios,
D. Samios,
W. Mersch,
Th. Dorfmüller,
期刊:
Berichte der Bunsengesellschaft für physikalische Chemie
(WILEY Available online 1982)
卷期:
Volume 86,
issue 1
页码: 52-56
ISSN:0005-9021
年代: 1982
DOI:10.1002/bbpc.19820860111
出版商: Wiley‐VCH Verlag GmbH&Co. KGaA
关键词: Computersimulation;Flüssigkeiten;Statistische Mechanik;Zwischenmolekulare Wechselwirkungen
数据来源: WILEY
摘要:
AbstractThe mean collision time 〈τC〉 and the mean durations of collision 〈τD〉 in liquid argon were calculated by a molecular dynamics computer simulation. The calculations were performed from the triple point temperature ofT= 83.81 K toT= 150 K. The collision ratesZwere obtained under isothermal, isochoric and isobaric conditions and the corresponding derivativesas well as the isokinetic coefficienthave been calculated for our model and for liquid cell models. The use of the coefficients thus introduced for the calculation of frequency factors in solution kinetics is discussed. A comparison with collision induced spectra shows that the calculated values of 〈τC〉 and 〈τD〉 are in agreement with experimental d
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