Monte Carlo simulation of hard chain–hard sphere mixtures in slitlike pores
Monte Carlo simulation of hard chain–hard sphere mixtures in slitlike pores
复制标题
狭缝孔中硬链-硬球混合物的蒙特卡罗模拟
DOI：
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发表时间：
1989
期刊：
影响因子：
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通讯作者：
C. Hall
中科院分区：
文献类型：
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作者：
A. Yethiraj;C. Hall
用正则系综蒙特卡罗方法研究了硬链(模拟为硬球自由连接的珍珠项链)和硬球在狭缝状孔隙中的混合物的结构。在总体积分数为0.12和0.34的情况下，给出了壁距为2~10个硬球直径的孔内密度分布的模拟结果，并考察了孔尺寸、链浓度和链长度对链结构的影响。结果发现，在较低密度下，链条在壁上被耗尽，而在较高密度下，在壁上(相对于孔中心)，链被耗尽；这种耗尽随着链长的增加而增加。结果表明，随着孔径的增大，壁上单体的增强和链的耗尽/增强作用变得更加明显。由于我们研究的所有孔隙都是微珠直径的整数倍，我们没有观察到壁面密度随壁面间距的振荡变化。
The structure of mixtures of hard chains (modeled as a pearl necklace of freely jointed hard spheres) and hard spheres in slitlike pores is studied using a canonical ensemble Monte Carlo method. Simulation results for the density profiles in pores with wall separations varying from two to ten hard sphere diameters are presented at overall volume fractions of 0.12 and 0.34, and the effect of pore size, chain concentration, and chain length on the structure of the chains is investigated. It is found that the chains are depleted at the wall at the lower density, but enhanced at the wall (relative to the center of the pore) at the higher density; this depletion increases as the chain length is increased. It is found that the enhancement of monomers and depletion/enhancement of chains at the wall becomes more marked as the pore size is increased. As all the pores we study are integer multiples of the bead diameter, we do not observe the oscillatory variation of the wall density with wall separation which is ex...