Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field

Cygan, Randall T.; Romanov, Vyacheslav; Myshakin, Evgeniy M.

doi:10.1021/jp3007574

Cited by 250 publications

(259 citation statements)

References 48 publications

Supporting

Mentioning

249

Contrasting

Unclassified

Order By: Relevance

“…In addition, computer simulations have inspected the effect of water on the adsorption of carbon dioxide and methane in clay minerals, and the underlying sorption mechanisms. 16,19,20,22,26,[55][56][57][58][59][60][61] The simulated distributions confirmed that H 2 O, CO 2 , and CH 4 molecules indeed form well-defined layered structures similar to pure 1W, 2W etc. hydration states.…”

mentioning

confidence: 59%

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

2016

View full text Add to dashboard Cite

Molecular dynamics simulations were carried out to study the structural and transport properties of carbon dioxide, methane, and their mixture at 298.15 K in Na-montmorillonite clay in the presence of water. The simulations show that, the self-diffusion coefficients of pure CO 2 and CH 4 molecules in the interlayers of Na-montmorillonite decrease as their loading increases, possibly because of steric hindrance. The diffusion of CO 2 in the interlayers of Na-montmorillonite, at constant loading of CO 2 , is not significantly affected by CH 4 for the investigated CO 2 /CH 4 mixture compositions. We attribute this to the preferential adsorption of CO 2 over CH 4 in Na-montmorillonite. While the presence of adsorbed CO 2 molecules, at constant loading of CH 4 , very significantly reduces the self-diffusion coefficients of CH 4 , and relatively larger decrease in those diffusion coefficients are obtained at higher loadings. The preferential adsorption of CO 2 molecules to the clay surface screens those possible attractive surface sites for CH 4 . The competition between screening and steric effects leads to a very slight decrease in the diffusion coefficients of CH 4 molecules at low CO 2 loadings. The steric hindrance effect, however, becomes much more significant at higher CO 2 loadings and the diffusion coefficients of methane molecules significantly decrease. Our simulations also indicate that, similar effects of water on both carbon dioxide and methane, increase with increasing water concentration, at constant loadings of CO 2 and CH 4 in the interlayers of Na-montmorillonite. Our results could be useful, because of the significance of shale gas exploitation and carbon dioxide storage.

show abstract

mentioning

confidence: 59%

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

2016

View full text Add to dashboard Cite

show abstract

“…Table S1 (Supplementary Information) shows the charges and positions of each atom in the unit cell [34]. Several researchers [20,21,27,35] used a similar model to perform molecular simulations to study CH4, CO2 and H2O adsorption and diffusion behavior in clay minerals which can prove its wide application. All models were constructed by amorphous cell modules in Materials Studio (MS) of Biovia Inc., San Diego, CA, USA.…”

Section: Modelmentioning

confidence: 99%

Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

Sui

Zhang

2015

Computation

View full text Add to dashboard Cite

Abstract:The present work aims to study the adsorption behavior and dynamical properties of CH4 in clay slit pore with or without cation exchange structures at sizes of 1.0 nm-4.0 nm using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods. The adsorption isotherms of CH4 have been investigated by GCMC simulations at different temperatures and various pore sizes. In the montmorillonite (MMT) clays without a cation exchange structure, from the density profile, we find the molecules preferentially adsorb onto the surface, and only an obvious single layer was observed. The general trend within slit pores is that with increasing pore width, the adsorbed amount will increase. However, the larger pores exhibit lower excess density and the smaller pores exhibit higher excess density. The preloaded water will reduce CH4 sorption. The in plane self-diffusion coefficient of CH4 which is investigated by MD simulations combined with Einstein fluid equation increases rapidly with the pore size increasing at low pressure. Under these given conditions, the effect of temperature has little influence on the in-plane self-diffusion coefficient. In the MMT clays with cation exchange structure, cation exchange has little effect on CH4 adsorption and self-diffusion.

show abstract

“…X-ray experiments [76][77][78] indicate that CO 2 can become intercalated into hydrated clays under conditions proposed for geologic sequestration. Recent molecular dynamics studies [79][80][81] showed the possibility of intercalation and retention of CO 2 in smectites at conditions relevant to geological storage [82]. In another study by the Romanov group, accelerated carbonation was observed in smectites exposed to dry, high-pressure liquid and supercritical CO 2 , predominantly within the first two days of the exposure [83].…”

Section: Interlayer Penetrationmentioning

confidence: 99%

Mineralization of Carbon Dioxide: A Literature Review

et al. 2015

View full text Add to dashboard Cite

Research on carbon capture and storage has been focused on CO 2 storage in geologic formations, with many potential risks. An alternative to conventional geologic storage is carbon mineralization, where CO 2 is reacted with metal cations to form carbonate minerals. Mineralization methods can be broadly divided into two categories: in situ and ex situ. In situ mineralization, or mineral trapping, is a component of underground geologic sequestration, in which a portion of the injected CO 2 reacts with alkaline rock present in the target formation to form solid carbonate species. In ex situ mineralization, the carbonation reaction occurs above ground, within a separate reactor or industrial process. This literature review is meant to provide an update on the current status of research on CO 2 mineralization.

show abstract

Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field

Cited by 250 publications

References 48 publications

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates

Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

Mineralization of Carbon Dioxide: A Literature Review

Contact Info

Product

Resources

About