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Citation: Shao Xiao-Hong, Zhang Xian-Ren, Wang Wen-Chuan. Comparison of Density Functional Theory and Molecular Simulation Methods for Pore Size Distribution of Mesoporous Materials[J]. Acta Physico-Chimica Sinica, ;2003, 19(06): 538-542. doi: 10.3866/PKU.WHXB20030612 shu

Comparison of Density Functional Theory and Molecular Simulation Methods for Pore Size Distribution of Mesoporous Materials

1.
College of Chemical Engineering,Beijing University of Chemical and Technology,Beijing　100029

Received Date: 24 October 2002
Available Online: 15 June 2003

The pore size distribution(PSD) is the major characteristics of the heterogeneity for the mesoporous materials.Together with statistics integral equation,two methods,grand canonical Monte Carlo(GCMC)method and density functional theory(DFT),are used to study the PSD of mesoporous materials.In order to compare the two methods,the PSD of activated meso-carbon microbeads( a-MCMBs) is calculated based on the nitrogen adsorption isotherm at 77 K.In GCMC simulation and DFT calculation,the nitrogen is modeled as a Lennord-Jones (LJ)spherical molecule.The well-known steele's 10-4-3 potential is used to represent the interaction between the fluid molecule and the solid wall.The weighted density approximation of Tarazona's theory is used to get the free energy.The PSDs for the mesoporous material predicted by the two methods are in od line for larger pore sizes(larger than 1.125 nm),while for small pore sizes,DFT deviates significantly due to inherent approximations.
- Grand canonical Monte Carlo method;Density functional theory;Pore size distribution;Adsorption
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