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求助SCIENCE文献一篇（1994年）
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一篇蒙特卡罗模拟的论文，上课用  http://www.sciencemag.org/cgi/content/abstract/264/5162/1118 Science 20 May 1994: Vol. 264. no. 5162, pp. 1118 - 1120 DOI: 10.1126/science.264.5162.1118 Prev | Table of Contents | Next Articles Simulating the Adsorption of Alkanes in Zeolites Berend Smit 1 and J. Ilja Siepmann 2 1 Shell Research B. V. Koninklijke/Shell-Laboratorium, Amsterdam, Post Office Box 38000, 1030 BN Amsterdam, Netherlands 2 Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA. The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several orders of magnitude more efficient than conventional methods that can be used to simulate the adsorption of long chain alkanes. The calculated heats of adsorption are found to be in excellent agreement with experimental data. The results show a surprising chain length dependence of the heats of adsorption. This dependence has a simple molecular explanation in terms of preferential siting of the long chain alkanes. |
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