Smit, Berend ; Krishna, R. (2001) Monte Carlo simulations in zeolites Current Opinion in Solid State and Materials Science, 5 (5). pp. 455-461. ISSN 1359-0286
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S1359-0286(01)00027-4
Abstract
In this short review, the applications of Monte Carlo simulations to the study of the adsorption and diffusion of hydrocarbons in zeolites are discussed. We focus on those systems for which the conventional molecular simulation techniques, molecular dynamics and Monte Carlo, are not sufficiently efficient. In particular, to simulate the adsorption and diffusion of long-chain hydrocarbons, novel Monte Carlo techniques have been developed. Here we discuss configurational-bias Monte Carlo (CBMC) and kinetic Monte Carlo (KMC). CBMC was developed to compute the thermodynamic properties. KMC is applied to compute transport properties. The use of these methods is illustrated with examples of technological importance.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Zeolites; Adsorption; Diffusion; Monte Carlo Simulations; Kinetic Monte Carlo |
| ID Code: | 65478 |
| Deposited On: | 17 Oct 2011 03:13 |
| Last Modified: | 17 Oct 2011 03:13 |
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