气体在水中的分子动力学模拟Molecular Dynamics Simulation of Gases in Water
周健,陆小华,王延儒,时钧
摘要(Abstract)：
采用分子动力学（ＭＤ）模拟的方法在常温及工业应用背景条件下对ＣＨ４、ＮＨ３、ＣＯ２、Ｏ２这些气体在水中的结构及扩散情形进行了研究。ＭＤ模拟可以为这些涉及到气体在水中的工业应用情形的机理提供分子水平的解释，同时ＭＤ模拟还可为一些不易实验测定扩散性质的体系提供工程初步设计和过程开发所需的数据。
关键词(KeyWords)： 分子动力学(MD);分子模拟
基金项目(Foundation): 江苏省自然科学基金!（编号BK97124）;; 国家杰出青年科学基金!（29925616）。
作者(Author): 周健,陆小华,王延儒,时钧
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