Molecular Dynamics Simulations of The Swelling of Terephthalate Containing Anionic Clays |
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| Authors: | Samuel J Williams Peter V Coveney William Jones |
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| Institution: | 1. Schlumberger Cambridge Research Ltd. , High Cross, Madingley Road, Cambridge, CB3 0EL, UK;2. Department of Chemistry , Cambridge University , Lensfield Road, Cambridge, CB2 1EW, UK |
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| Abstract: | Abstract We report on molecular simulations of the swelling of terephthalate containing anionic clays. We find good agreement with experimentally derived interlayer spacings, and models for the structure and dynamics of the interlayer water. We predict a swelling profile which suggests that at high water content a sharp increase in interlayer spacing will occur. The corresponding swelling curve for methanol incorporation, however, indicates a more continuous expansion. |
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| Keywords: | Molecular dynamics LDHs anionic clay |
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