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Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?
journal contribution
posted on 2013-01-01, 00:00 authored by L Wright, C Freeman, Tiffany WalshTiffany WalshAtomistic simulations of molecular adsorption onto inorganic substrates under aqueous conditions can be used to guide the rational design of new materials, fabricated using biomimetic methods. The success of such work depends critically on the model used. Here, we investigate the impact of using a rigid structural model of the (0 1 1) ?-quartz surface, over a fully flexible model, on the calculated free energy change in the adsorption of a single molecule of benzene (a simple analogue of the amino acid phenylalanine) from liquid water. Subtle differences in the mobility of the adsorbate close to the surface result in the free energy of adsorption being overestimated by the rigid model, relative to the fully flexible case. Moreover, we find that the distribution of bound configurations of the adsorbate at their respective free energy minima is different between the two models.
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Journal
Molecular simulationVolume
39Issue
13Pagination
1093 - 1102Publisher
Taylor & FrancisLocation
London, EnglandPublisher DOI
ISSN
0892-7022eISSN
1029-0435Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2013, Taylor & FrancisUsage metrics
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