A molecular modelling based approach to design/selection of reagents for industrial applications is presented. The validity and the utility of the proposed approach are illustrated with a case study. The relative strength of interaction of a reagant with inorganic surface is found to correlate well with the experimental trend. The interaction energy thus calculated is utilised as screening tool to identify the most selective reagent for a given surface. Self-assembly of reagents at inorganic–organic interface leads to better selectivity. Wettability of self-assembled monolayers is characterised though contact angle and correlated with experimental results.
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Rai et al. (2008) studied this question.
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