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首页> 外文会议>Pacific Basin Conference on Adsorption Science and Technology; 20070522-26; Tianjing(CN) >PHASE BEHAVIOR OF SIMPLE FLUIDS CONFINED IN COORDINATION NANOSPACE
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PHASE BEHAVIOR OF SIMPLE FLUIDS CONFINED IN COORDINATION NANOSPACE

机译：约束纳米空间中简单流体的相行为

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摘要

Freezing behavior of Lennard-Jones (LJ) fluid confined in a coordination nanospace, or the metal-organic framework, was examined employing GCMC technique. A unit cell that contains at least 3x3 array of square channels divided by thin walls of single atom thickness was developed. The simulations clarified that the LJ-methane in graphene walls with the effective channel size of ca. 4σ exhibited extremely elevated freezing points. The significant elevation was considered to be brought not only by superimposed potential from walls, but also partly by the interaction between fluid molecules existing in different compartments through the ultrathin walls. Besides these factors, results of simulations with walls made up with fluid molecules themselves indicated possibility of additional enhancing factor for freezing that was not prevailing in slit-pore case.
机译：使用GCMC技术检查了被限制在配位纳米空间或金属有机框架中的Lennard-Jones（LJ）流体的冻结行为。已开发出包含至少3x3正方形通道阵列的单晶胞，该阵列被单原子厚度的薄壁分隔。模拟结果表明，石墨烯壁中的LJ甲烷的有效通道尺寸约为。 4σ表现出极高的凝固点。认为显着升高不仅是由于壁的叠加电势，而且还部分是由于通过超薄壁而存在于不同隔室中的流体分子之间的相互作用。除这些因素外，用流体分子组成的壁进行模拟的结果还表明，可能存在其他狭缝情况下不增强的冻结附加增强因素。

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