Freeman, C.L. and Harding, J.H. (2013) Entropy of Molecular Binding at Solvated Mineral Surfaces. Journal of Physical Chemistry C, 118 (3). 1506 - 1514. ISSN 1932-7447
Abstract
We present thermodynamic integration simulations for the binding of mannose and methanoic acid onto the {10.4} calcite surface producing free energy of binding values of −2.89 and −1.64 kJ mol–1, respectively. We extract the entropy of binding from vacuum-based simulations and use these values to determine the entropy of binding for surface water molecules which is ∼6 J mol–1 K–1.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2013 American Chemical Society. This is an author produced version of a paper subsequently published in Journal of Physical Chemistry C. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 25 Mar 2015 09:43 |
Last Modified: | 23 Mar 2018 01:20 |
Published Version: | http://dx.doi.org/10.1021/jp407122u |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/jp407122u |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:84099 |