介绍了近几年来碳分子筛膜气体分离机理研究的状况,包括模拟方法的发展和选择、已有的非平衡分子动力学方法及目前模拟研究成果.详细地介绍了采用双控容积巨正则分子动力学(DCV-GCMD)方法进行碳分子筛膜气体分离机理模拟的基本原理和实现方法.提出了现有模拟研究所存在的问题及今后发展方向.到目前为止,已有模拟结果和实验数据还没有很好的可比性,通过分析可能的原因并给出了进一步完善模拟的建议.
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