| Registro completo |
| Provedor de dados: |
Nature Precedings
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| País: |
United Kingdom
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| Título: |
Determination of adsorptive and diffusive properties of carbon dioxide - methane - water in coal-like structures using molecular simulations
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| Autores: |
Alaaeldin Salih
Erich A. Müller
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| Data: |
2008-12-10
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| Ano: |
2008
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| Palavras-chave: |
Chemistry
Earth & Environment
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| Resumo: |
This work employs molecular modeling to simulate both the equilibrium and kinetic behavior pertaining adsorption/desorption and permeation of carbon dioxide within the enhanced coal bed methane (ECBM) process and the corresponding CO~2~ sequestration processes in deep coal mines. The coal structure is modeled on the basis of a carbon, nanotubes, slit pores and more realistic “virtual” carbons. (from bottom up in the figure) The grand canonical Monte Carlo method is used to simulate the adsorption isotherms and isosteric heats of adsorption of the methane-carbon dioxide-water ternary mixture into the carbon structure, while Molecular Dynamics is applied to the same systems to study the competitive diffusion properties of these fluids and to observe the preferential pathways associated with the non-equilibrium flow (kinetics) within these nanoporous media. Although this study focuses on using a rigid carbon matrix, approaches to introducing dynamic carbon structures that mimic the swelling behaviour of coals are discussed.
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| Tipo: |
Presentation
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| Identificador: |
http://precedings.nature.com/documents/2625/version/1
oai:nature.com:10.1038/npre.2008.2625.1
http://dx.doi.org/10.1038/npre.2008.2625.1
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| Fonte: |
Nature Precedings
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| Direitos: |
Creative Commons Attribution 3.0 License
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