分子模拟活性炭的方法及其应用进展

doi:10.3969/j.issn.0253-2417.2015.03.024

Abstract

Abstract: 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.

Key words: activated carbon, molecular simulation, grand canonical Monte Carlo simulation, density functional theory

CLC Number:

TQ35
TQ42

WANG Guo-dong, JIANG Jian-chun, SUN Kang. Application of Molecular Simulation Methodology in Activated Carbon Absorption Properties[J]. Chemistry and Industry of Forest Products, 2015, 35(3): 139-144.

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Application of Molecular Simulation Methodology in Activated Carbon Absorption Properties

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