Molecular simulation of condensation process of Lennard-Jones fluids confined in nanospace with jungle-gym structure
Molecular simulation of condensation process of Lennard-Jones fluids confined in nanospace with jungle-gym structure
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DOI：
10.1007/s10450-007-9087-4
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发表时间：
2008-01
期刊：
影响因子：
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通讯作者：
Satoshi Watanabe;Hayato Sugiyama;M. Miyahara
中科院分区：
文献类型：
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作者：
Satoshi Watanabe;Hayato Sugiyama;M. Miyahara
我们报告巨正则Monte Carlo模拟的Lennard-Jones（LJ）流体模型的甲烷被限制在纳米空间与丛林健身房（JG）的立方结构，这是典型的多孔配位聚合物。构成立方结构的柱被建模为由LJ碳制成的无结构的光滑固体棒。我们研究了孔径大小，孔几何形状，杆的厚度，和杆电位上的JG孔结构中的冷凝现象的影响。模拟结果表明，JG结构中的凝聚压力和吸附量受孔径和棒电位的影响，而过渡类型则由棒的厚度决定。JG结构的特征在于由于分子的堆积效应和棒电势的叠加效应的组合而对孔径、棒厚度和棒电势的微小变化敏感。
We report grand canonical Monte Carlo simulations for a Lennard-Jones (LJ) fluid modeled on methane confined in nanospace with jungle-gym-like (JG) cubic structure, which is typically found in porous coordination polymers. Pillars composing the cubic structure were modeled as structureless smooth solid rods made of LJ carbon. We examined the effects of pore size, pore geometry, rod thickness, and rod potential onto the condensation phenomena in the JG pore structure. The simulations clarified that the condensation pressure and adsorption amount in the JG structure were influenced by pore size and rod potential, while the transition type was determined by rod thickness. The characteristics of the JG structure lie in the sensitivity to the slight changes in pore size, rod thickness, and rod potential owing to the combination of the packing effect of molecules and the superposition effect of rod potentials.