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首页> 外文期刊>The Journal of Chemical Physics >On the structure of bilayer condensed phases confined between crystalline walls of triangular symmetry
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On the structure of bilayer condensed phases confined between crystalline walls of triangular symmetry

机译:限制在三角形对称晶体壁之间的双层凝聚相的结构

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摘要

Grand canonical ensemble Monte Carlo simulation method is used to study the structure of Lennard-Jones fluids confined between the parallel walls,formed by the (111) planes of the face centered cubic crystal.Thin slit pores with a width allowing for the formation of only two atomic layers are considered.It is shown that the structure of confined solidlike phases is very sensitive to the pore width,the misfit between the size of adsorbate atoms and the size of surface lattice,as well as the corrugation of the surface potential.In particular,when the misfit between the adsorbate atoms and the surface lattice is very small,even a weakly corrugated surface potential highly stabilizes solidlike phases of triangular symmetry.On the other hand,in the case of large misfit the packing effects become a dominating factor and lead to the appearance of solidlike phases of different structures and symmetries.
机译:大正则整体蒙特卡罗模拟方法用于研究由面心立方晶体的(111)平面形成的,被限制在平行壁之间的Lennard-Jones流体的结构。考虑到两个原子层。表明密闭固相的结构对孔的宽度,被吸附原子的尺寸与表面晶格的尺寸之间的不匹配以及表面势的起伏非常敏感。特别是当被吸附原子与表面晶格之间的失配非常小时,即使是微弱的波纹表面电势也能高度稳定三角形对称的固相。另一方面,在失配较大的情况下,堆积效应成为主要因素。导致出现不同结构和对称性的固态相。

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