Sałamacha L, Patrykiejew A, Sokołowski S
Faculty of Chemistry, MCS University, 20031 Lublin, Poland.
Eur Phys J E Soft Matter. 2005 Dec;18(4):425-36. doi: 10.1140/epje/e2005-00055-4. Epub 2005 Dec 13.
The reentrant first-order pore filling transition in a Lennard-Jones (LJ) fluid confined between the parallel (100) planes of the face centered cubic (fcc) crystal is studied by means of Monte Carlo simulations in the canonical as well as grand canonical ensembles. Slit-like pores of the width allowing for the formation of only three adsorbate layers are used. It is demonstrated that the reentrant first-order pore filling transition, associated with the condensation of the middle layer, appears only when the height of the potential barrier between adjacent sites, V(D), fulfills a condition V(D) in [V(D,min),V(D,max)]. The lower limit of V(D) (V(D,min)) is primarily determined by the stability of commensurate monolayers formed at both pore walls during the first step of adsorbate condensation, while the upper limit of V(D) (V(D,max)) depends on the stability of the commensurate three-layer structure. It is also shown that both the misfit between the size of adsorbed atom and the surface lattice as well as the pore width have a great influence on the phase behavior of confined fluids. Moreover, the effects of the phase shift between the confining lattices on the reentrant first-order filling transition are discussed.
通过正则系综和巨正则系综中的蒙特卡罗模拟，研究了限制在面心立方（fcc）晶体平行（100）平面之间的 Lennard-Jones（LJ）流体中的折返一级孔填充转变。使用宽度仅允许形成三个吸附层的狭缝状孔。结果表明，与中间层凝聚相关的折返一级孔填充转变仅在相邻位点之间的势垒高度V(D)满足条件V(D)∈[V(D,min),V(D,max)]时出现。V(D)的下限V(D,min)主要由吸附质凝聚第一步中在两个孔壁处形成的共格单层的稳定性决定，而V(D)的上限V(D,max)则取决于共格三层结构的稳定性。还表明，吸附原子尺寸与表面晶格之间的失配以及孔宽度对受限流体的相行为有很大影响。此外，还讨论了限制晶格之间的相移对折返一级填充转变的影响。
