项目名称: 非平衡表面反应扩散过程的介观理论及其应用的研究
项目编号: No.20873130
项目类型: 面上项目
立项/批准年度: 2009
项目学科: 金属学与金属工艺
项目作者: 侯中怀
作者单位: 中国科学技术大学
项目金额: 35万元
中文摘要: 表面上发生的吸附、脱附、反应和扩散过程,与催化、材料生长等许多重要问题密切相关。远离 平衡条件下,表面上因这些过程可以出现多种介观尺度下的自组织行为和相变现象,用理论和模拟的方法解释这些介观动力学现象的形成机制并作出预言,有重要学术意义和实际价值。本项目将运用非平衡统计力学的方法,结合随机过程理论,以特定的模型体系及表面催化过程为主要对象,发展描述表面反应扩散过程的介观理论方法,包括粗粒化蒙特卡罗模拟和随机偏微分方程方法等;并利用这些新方法,深入研究表面体系在介观尺度上的相变和自组织行为,为揭示表面上介观动力学现象的微观机理,开发控制表面过程的新技术原理,作出贡献。
中文关键词: 非平衡;表面;反应扩散;介观理论;随机过程
英文摘要: Adsorption, desorption, reaction and diffusion processes on surfaces are much relevant in catalysis and material science. When driven far from equilibrium, such surface processes often lead to many kind of self-organization phenomena and phase transition behaviors. Undrstanding the mechanisms of such mesoscopic dynamics and making predictions, by using theoretical modeling as well as computer simulations, are thus of both scientific and pratical importance. In this project, we will try to develop new mesoscopic modeling methods, including coarse-grained Monte-Carlo simulation and stochastic partial differential equations, based on nonequilibrium statistical mechanics and stochastic process theory. In addition, we will use these new methods to study the self-organization and phase transition behaviors at nanoscale in some model systems and possiblly in real surface catalytic systems. Our research will help uncover the hidden mechanism of experimentally observed non-equilibrium nanostructures, and furthermore, may also help develop new control scheme of these interesting behaviors.
英文关键词: Nonequilibrium; Surface; Reaction- Diffusion; Mesoscopic Modeling; Stochastic Process