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Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites

Ghosh, Mrinal K. and Ananthakrishna, Garani and Yashonath, Subramanian and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites. The Journal of Physical Chemistry, Vol. 98 (37), p. 9354-9359. eISSN 1541-5740. Article.

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DOI: 10.1021/j100088a043

Abstract

Time evolution of mean-squared displacement based on molecular dynamics for a variety of adsorbate-zeolite systems is reported. Transition from ballistic to diffusive behavior is observed for all the systems. The transition times are found to be system dependent and show different types of dependence on temperature. Model calculations on a one-dimensional system are carried out which show that the characteristic length and transition times are dependent on the distance between the barriers, their heights, and temperature. In light of these findings, it is shown that it is possible to obtain valuable information about the average potential energy surface sampled under specific external conditions.

Item Type:Article
ID Code:3578
Status:Published
Refereed:Yes
Uncontrolled Keywords:Adsorbate-zeolite systems, molecular dynamics, mean-square displacement
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1541-5740
Deposited On:19 Apr 2010 18:14

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