分子液体的计算机模拟

A. Bellemans
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引用次数: 20

摘要

通过几个例子(特别是烷烃中的旋转-平移耦合和构象转变),断言并说明了计算机模拟密集多原子流体的有用性。讨论了模拟的技术要点和发展趋势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Computer simulation of molecular liquids

The usefulness of computer simulations of dense polyatomic fluids is asserted and illustrated by means of several examples (especially rotation-translation coupling and conformational transitions in alcanes). Technical points and present trends in simulations are discussed as well.

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