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Benzene adsorption at the aqueous (0 1 1) α-quartz interface : is surface flexibility important?
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Wright, Louise B., Freeman, Colin L. and Walsh, Tiffany R. (2013) Benzene adsorption at the aqueous (0 1 1) α-quartz interface : is surface flexibility important? Molecular Simulation, Volume 39 (Number 13). pp. 1093-1102. doi:10.1080/08927022.2013.796589 ISSN 0892-7022.
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Official URL: http://dx.doi.org/10.1080/08927022.2013.796589
Abstract
Atomistic 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) α-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.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Molecular Simulation | ||||
Publisher: | Taylor & Francis Inc. | ||||
ISSN: | 0892-7022 | ||||
Official Date: | 2013 | ||||
Dates: |
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Volume: | Volume 39 | ||||
Number: | Number 13 | ||||
Page Range: | pp. 1093-1102 | ||||
DOI: | 10.1080/08927022.2013.796589 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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