Detailed structural models for activated carbons from molecular simulation

被引：95

作者：

Palmer, J. C. ^{[1
]}

Brennan, J. K. ^{[2
]}

Hurley, M. M. ^{[2
]}

Balboa, A. ^{[3
]}

Gubbins, K. E. ^{[1
]}

机构：

[1] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA

[2] USA, Res Lab, Weap & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA

[3] USA, Edgewood Chem Biol Ctr, Res & Technol Directorate, Aberdeen Proving Ground, MD 21010 USA

来源：

CARBON | 2009年 / 47卷 / 12期

基金：

美国国家科学基金会;

关键词：

REVERSE MONTE-CARLO; SIZE DISTRIBUTION ANALYSIS; MICROPOROUS CARBONS; SELECTIVE OXIDATION; METHYLENE-CHLORIDE; POROUS GLASSES; ADSORPTION; SURFACE; METHANE; NANOPORES;

D O I：

10.1016/j.carbon.2009.06.037

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A detailed atomistic model of Calgon Co.'s bituminous coal-based activated carbon (BPL) was developed using an adaptation of the Hybrid Reverse Monte Carlo method. The resulting model was a highly heterogeneous carbon structure that had features consistent with experimental X-ray diffraction measurements. The microstructure of the model was characterized and Grand Canonical Monte Carlo simulations were used to examine the adsorptive properties of the model. These findings were compared with experimental measurements taken on samples of the real material. The results showed that the model provides a realistic description of the BPL's microstructure and accurately predicts adsorptive behavior over a wide range of state conditions. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2904 / 2913

页数：10

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