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

Journal Article · Thu Jun 21 04:00:00 EDT 2012 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp3007574· OSTI ID:1095006

Romanov, V N ^[1]; Cygan, R T; Myshakin, E M

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1. NETL

Naturally occurring clay minerals provide a distinctive material for carbon capture and carbon dioxide sequestration. Swelling clay minerals, such as the smectite variety, possess an aluminosilicate structure that is controlled by low-charge layers that readily expand to accommodate water molecules and, potentially, CO2. Recent experimental studies have demonstrated the efficacy of intercalating CO2 in the interlayer of layered clays, but little is known about the molecular mechanisms of the process and the extent of carbon capture as a function of clay charge and structure. A series of molecular dynamics simulations and vibrational analyses have been completed to assess the molecular interactions associated with incorporation of CO2 and H2O in the interlayer of montmorillonite clay and to help validate the models with experimental observation. An accurate and fully flexible set of interatomic potentials for CO2 is developed and combined with Clayff potentials to help evaluate the intercalation mechanism and examine the effect of molecular flexibility onthe diffusion rate of CO2 in water.

• Research Organization: National Energy Technology Laboratory - In-house Research
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• OSTI ID: 1095006
• Report Number(s): NETL-PUB-88
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 24 Vol. 116
• Country of Publication: United States
• Language: English