Monte Carlo simulations of the wetting phenomena at non-planar substrate surfaces

非平面基材表面润湿现象的蒙特卡罗模拟

• 批准号: 5362566
• 负责人: Professor Dr. Martin Schoen
• 金额: --
• 依托单位: Institut für Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2002
• 资助国家: 德国
• 起止时间: 2001-12-31 至 2004-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5362566?language=en
• 关键词: Monte; Carlo; simulations; wetting; phenomena

By means of grand canonical ensemble Monte Carlo (GCEMC) simulations wetting of nonplanar substrate surface by a 'simple', classical fluid is investigated. The substrate is modelled as a semiinfinite solid. Following previous work both temperature and strength of the fluid-substrate interaction will be tuned such that prewetting and/or layering transitions occur in the limit of a planar substrate. The impact of substrate corrugation on these surface-induced phase transitions will be studied. In a second sequence of calculations the substrate curvature will be varied over a wider range. Following phenomenological arguments put forth by Rascón and Parry one expects a wealth of surface-induced phase transitions to occur. These conjectures are to be tested by the present molecular approach based upon GCEMC simulations.

利用巨正则系综蒙特卡罗（GCEMC）方法研究了“简单”经典流体对非平面衬底表面的润湿。衬底被建模为半无限固体。在先前的工作之后，将调整流体-基底相互作用的温度和强度，使得在平面基底的极限内发生预润湿和/或分层过渡。将研究衬底的热处理对这些表面诱导相变的影响。在第二个计算序列中，衬底曲率将在更宽的范围内变化。根据Rascón和Parry提出的现象学论点，人们预计会发生大量的表面诱导相变。这些结构将通过基于GCEMC模拟的本分子方法进行测试。