水和醇类分子及其混合物在纳米孔道材料中的传输扩散

Transport and Diffusion of Water,Alcohols and Their Mixtures Through NanoPore Materials

随着计算机科学技术的飞速发展,理论计算特别是分子动力学模拟技术在研究受限流体的性质时发挥着独特的作用。本文综述了近年来水和醇类分子及其混合物在纳米孔道材料中传输扩散的研究进展,包括单组分水、甲醇和乙醇等在多种纳米孔道材料中的传输扩散,以及甲醇/水和乙醇/水等混合物在碳纳米管和沸石膜中的吸附和分离,讨论了体系温度、分子浓度以及纳米孔道材料结构等因素对水和醇类分子传输扩散过程的影响。

With the rapid development of computer science, theoretical computation, especially molecular dynamic simulation plays a unique role in the investigation of confined fluids. This review surveys the progress in the study of the transport and diffusion of water, alcohols and their mixture in nano-pore materials, including the behavior of pure water, methanol and ethanol, and the absorption and separation of methanol/water, ethanol/ water mixtures, etc. , through carbon nanotubes and zeolites. The influences of system temperature, molecular concentration and the structural property of nano-pore materials on the transport and diffusion of water and alcohols are also summarized.