分子模拟活性炭的方法及其应用进展

Application of Molecular Simulation Methodology in Activated Carbon Absorption Properties

介绍了分子模拟和传统吸附理论的关系,综述了使用巨正则蒙特卡洛模拟和密度泛函理论方法对活性炭结构的研究,归纳了近年来分子模拟技术在作为特殊吸附剂的活性炭的理论设计、吸附性能预测和指导表面基团改性方面应用过程中的研究进展。目前对活性炭微观孔结构的分子模拟研究,多停留于理论层面的模拟研究,而缺少对微观结构和宏观性质之间关系的分析。在实际应用中结合发挥分子模拟微观层面分析的优势,是分子模拟技术在活性炭研究中的重要发展方向。

Molecular simulation,a novel technology based on scientific computational method,is used in the research of absorption performance of activated carbon. The relation of molecular simulation and traditional adsorption was introduced. The application of grand canonical Monte Carlo（ MC） simulation and density functional theory（ DFT） in the structure analysis of activated carbon was reviewed in this article. The recent progress of designing specific activated carbon adsorbent,predicting the adsorption efficiency,and guiding the surface modification by molecular simulation were reviewed,too. Due to few research correlating the microscopic structure with macroscopic properties,recent simulation works of pore structure for activated carbon were in the stage of theoretical level. The technologies of molecular simulation is an important development trend in the field of activated carbon.This has advantages in simulating the microscopic structure.