林产化学与工业
林產化學與工業
림산화학여공업
CHEMISTRY AND INDUSTRY OF FOREST PRODUCTS
2015年
3期
139-144
,共6页
活性炭%分子模拟%巨正则蒙特卡洛模拟%密度泛函理论
活性炭%分子模擬%巨正則矇特卡洛模擬%密度汎函理論
활성탄%분자모의%거정칙몽특잡락모의%밀도범함이론
activated carbon%molecular simulation%grand canonical Monte Carlo simulation%density functional theory
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。
介紹瞭分子模擬和傳統吸附理論的關繫，綜述瞭使用巨正則矇特卡洛模擬和密度汎函理論方法對活性炭結構的研究，歸納瞭近年來分子模擬技術在作為特殊吸附劑的活性炭的理論設計、吸附性能預測和指導錶麵基糰改性方麵應用過程中的研究進展。目前對活性炭微觀孔結構的分子模擬研究，多停留于理論層麵的模擬研究，而缺少對微觀結構和宏觀性質之間關繫的分析。在實際應用中結閤髮揮分子模擬微觀層麵分析的優勢，是分子模擬技術在活性炭研究中的重要髮展方嚮。
개소료분자모의화전통흡부이론적관계，종술료사용거정칙몽특잡락모의화밀도범함이론방법대활성탄결구적연구，귀납료근년래분자모의기술재작위특수흡부제적활성탄적이론설계、흡부성능예측화지도표면기단개성방면응용과정중적연구진전。목전대활성탄미관공결구적분자모의연구，다정류우이론층면적모의연구，이결소대미관결구화굉관성질지간관계적분석。재실제응용중결합발휘분자모의미관층면분석적우세，시분자모의기술재활성탄연구중적중요발전방향。
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.
