Bhatia, S. K. ; Tran, K. ; Nguyen, T. X. ; Nicholson, D. (2004) High-pressure adsorption capacity and structure of CO2 in carbon slit pores: theory and simulation Langmuir, 20 (22). pp. 9612-9620. ISSN 0743-7463
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Official URL: http://pubs.acs.org/doi/abs/10.1021/la048571i
Related URL: http://dx.doi.org/10.1021/la048571i
Abstract
We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores. The former shows a series of packing transitions that are well described by our density functional theory model developed earlier. In contrast, these transitions are absent for the three-center model. Analysis of the simulation results shows that alternations of flat-lying molecules and rotated molecules can occur as the pore width is increased. The presence or absence of quadrupoles has negligible effect on these high-density structures.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 2754 |
| Deposited On: | 08 Oct 2010 11:13 |
| Last Modified: | 17 May 2011 06:19 |
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