Departamento de Física, Instituto de Física Aplicada, Universidad Nacional de San Luis, CONICET, Chacabuco 917, 5700 San Luis, Argentina.
J Chem Phys. 2010 Feb 7;132(5):054111. doi: 10.1063/1.3292680.
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas which mimics a nanoporous environment. In this model, the adsorbent is modeled as one-dimensional channels of equivalent adsorption sites arranged in a triangular cross-sectional structure. Two kinds of lateral interaction energies have been considered: (1) w(L) interaction energy between nearest-neighbor particles adsorbed along a single channel and (2) w(T) interaction energy between particles adsorbed across nearest-neighbor channels. We focus on the case of repulsive transverse (w(T)>0) and attractive longitudinal (w(L)<0) lateral interactions, where a rich variety of structural orderings are observed in the adlayer depending on the value of the parameters k(B)T/w(T) (being k(B) the Boltzmann constant) and w(L)/w(T). The results reveal the existence of a first-order phase transition in the adlayer between a low-temperature "condensed" phase and a high-temperature "disordered" phase.
已进行蒙特卡罗模拟和有限尺寸标度分析,以研究模拟纳米多孔环境的亚单层格子气中的临界行为。在该模型中,吸附剂被建模为具有等效吸附位的一维通道,这些通道以三角形横截面结构排列。考虑了两种横向相互作用能:(1)沿单个通道吸附的最近邻粒子之间的 w(L)相互作用能,以及(2)吸附在最近邻通道上的粒子之间的 w(T)相互作用能。我们关注的是排斥横向(w(T)>0)和吸引纵向(w(L)<0)横向相互作用的情况,其中在取决于参数 k(B)T/w(T)(k(B)为玻尔兹曼常数)和 w(L)/w(T)的值的情况下,吸附层中观察到了丰富的结构有序性。结果表明,在低温“凝聚”相和高温“无序”相之间,吸附层中存在一级相变。