分子模拟在气固吸附机理研究中的应用进展

Application Development of Molecular Simulation in Gas-solid Adsorption Mechanism

计算量子化学、蒙特卡洛、分子动力学三种分子模拟方法在气固吸附的机理研究方面应用越来越广泛。计算量子化学从分子水平,采用不同团簇模型研究吸附机理,阐明分子的构象以及分子间的相互作用力;巨正则蒙特卡洛模拟方法采用M etropolis取样方法生成吸附质粒子的随机构型,从微观和宏观角度研究固体表面的吸附现象;分子动力学方法求解粒子的运动方程,得到各粒子的运动轨迹,再经时间平均得到宏观吸附性质,也可结合其他方法得到一些常规方法无法得到的微观信息。分子模拟在气固吸附机理研究应用中还存在多种问题(如缺乏势能参数等),而将量子化学和分子力学多种方法联合应用则有可能突破自身局限,成为分子模拟领域的发展新趋势。

The three kinds of molecular simulation methods ——the computational quantum chemistry,monte carlo,and molecular dynamics are used more and more widely in study gas-solid adsorption mechanism.From molecular level,the computational quantum chemistry studied adsorption machanism with different cluster model to expound the interaction force between molecules conformation and molecules.The grand canonical monte carlo simulation method are used to get the statistical average of random variable through metropolis sampling method generate micro-particles random model of adsorbate,and study the solid surface adsorption phenomenon from the micro-and macro-perspective.Molecular dynamics are used to solve the equation of all particles and get the particle trajectories and macroscopic adsorption properties by time-averaged,it can also be combining with other way to get the micro-information what can not be obtained with conventional method.The study application of gas-solid adsorptions machanism with molecular simulation still exist many problem（such as back of potential energy parameter etc.） but if combining other methods such as quantum chemistry/molecular mechanics method in studying gas-solid adsorption mechanism,it may breakthrough self-limitatiom,become a new trend in the field of molecular simulation.