Kuchta Bogdan, Firlej Lucyna, Marzec Marcin, Boulet Pascal
Laboratoire des Matériaux Divises, Revêtement, Electrocéramiques (MADIREL), Université de Provence, Centre de Saint-Jérôme, Marseille, France.
Langmuir. 2008 Apr 15;24(8):4013-9. doi: 10.1021/la704017u. Epub 2008 Mar 5.
We study the microscopic mechanism of adsorption in nanometric cylindrical pores with strongly heterogeneous walls using grand canonical Monte Carlo simulations. The pore surface structure is modeled by a new lattice-site approach. Each site is characterized by two amplitudes--structural and energetic--that locally modify the structural and energetic properties of the surface. The amplitudes are randomly distributed over the pore wall. We have shown that different structural and energetic distribution functions lead to different mechanism of adsorption. The energetic site distribution plays the most crucial role in the submonolayer region. The structural site distribution modifies the multilayer adsorption. A method to analyze the stability of the adsorbed system using static susceptibility is proposed. Potential applications in multiscale modeling are discussed.
我们使用巨正则蒙特卡罗模拟研究了具有强非均相壁的纳米圆柱孔中的吸附微观机制。孔表面结构采用一种新的晶格位点方法进行建模。每个位点由两个幅度——结构幅度和能量幅度——表征，它们局部改变表面的结构和能量性质。这些幅度在孔壁上随机分布。我们已经表明，不同的结构和能量分布函数会导致不同的吸附机制。能量位点分布在亚单层区域起着最关键的作用。结构位点分布改变多层吸附。提出了一种使用静态磁化率分析吸附系统稳定性的方法。讨论了在多尺度建模中的潜在应用。
