Imperial College London
Alternate

Prof Amparo Galindo

Faculty of Engineering, Department of Chemical Engineering

Co-Director Institute for Molecular Science and Engineering
 
 
 
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Contact

 

+44 (0)20 7594 5606a.galindo

 
 
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Location

 

604Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Ravipati:2021:10.1021/acs.energyfuels.1c00888,
author = {Ravipati, S and Simoes, Santos M and Economou, I and Galindo, A and Jackson, G and Haslam, AJ},
doi = {10.1021/acs.energyfuels.1c00888},
journal = {Energy and Fuels},
pages = {11393--11402},
title = {Monte Carlo molecular simulation study of carbon dioxide sequestration into dry and wet calcite pores containing methane},
url = {http://dx.doi.org/10.1021/acs.energyfuels.1c00888},
volume = {35},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We perform grand canonical Monte Carlo (GCMC) simulations to study the adsorption of carbon dioxide in a calcite slit pore. The injection of carbon dioxide is simulated by increasing the chemical potential of carbon dioxide, which allows for an investigation of adsorption under varying carbon dioxide loadings. The study is carried out for three different environments: an empty pore; a pore containing methane; and a pore containing methane with trace amounts of water. We systematically investigate the impact of the presence of these other fluids on carbon dioxide adsorption. We study the influence of carbon dioxide loading on fluid density in the pore and examine individual fluid-density profiles (in the direction normal to the fluid–solid interface). The order of fluid adsorption affinity to the surface is found to be water > carbon dioxide > methane. The interpretation of our results is informed by the examination of free-energy-averaged fluid–substrate potentials, which are computed independently from the simulations. Our observations suggest that ignoring the presence of water could lead to overestimation not only of methane availability but also of carbon dioxide storage capacity in pores, with important consequences in, for example, modeling carbon dioxide sequestration in calcite-rich reservoirs. Ultimately, it is hoped that the molecular-level insights from this study will aid the multiscale modeling of reservoir fluids in the context of enhanced oil recovery and carbon dioxide sequestration.
AU  - Ravipati,S
AU  - Simoes,Santos M
AU  - Economou,I
AU  - Galindo,A
AU  - Jackson,G
AU  - Haslam,AJ
DO  - 10.1021/acs.energyfuels.1c00888
EP  - 11402
PY  - 2021///
SN  - 0887-0624
SP  - 11393
TI  - Monte Carlo molecular simulation study of carbon dioxide sequestration into dry and wet calcite pores containing methane
T2  - Energy and Fuels
UR  - http://dx.doi.org/10.1021/acs.energyfuels.1c00888
UR  - https://pubs.acs.org/doi/10.1021/acs.energyfuels.1c00888
UR  - http://hdl.handle.net/10044/1/90328
VL  - 35
ER  -
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