Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 24, Pages 13079-13091Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3007574
Keywords
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Funding
- Sandia National Laboratories Laboratory Directed Research and Development Program
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC-0001114]
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
- agency of the U.S. Government
- [DE-FE000-4000]
- [4000.4.600.251.001]
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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 on the diffusion rate of CO2 in water.
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