Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?

Wright, Louise B., Freeman, Colin L. and Walsh, Tiffany R. 2013, Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?, Molecular simulation, vol. 39, no. 13, pp. 1093-1102, doi: 10.1080/08927022.2013.796589.

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Title Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?
Author(s) Wright, Louise B.
Freeman, Colin L.
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R.
Journal name Molecular simulation
Volume number 39
Issue number 13
Start page 1093
End page 1102
Total pages 10
Publisher Taylor & Francis
Place of publication London, England
Publication date 2013
ISSN 0892-7022
Keyword(s) molecular simulation
potential of mean force
Summary 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) ?-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.
Language eng
DOI 10.1080/08927022.2013.796589
Field of Research 030603 Colloid and Surface Chemistry
030704 Statistical Mechanics in Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2013, Taylor & Francis
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