ABSTRACT
With recent advances in the understanding of molecular-level phenomena governing adsorption of reagents at interfaces, accessibility of application-oriented molecular modeling tools, and availability of relatively inexpensive computing power, it is possible to design reagents customized for specižc applications that are based on theoretical computations. Though there have been isolated attempts in the past to study surfactant-surface interactions using molecular modeling tools [1-11], a comprehensive methodology to reagent design has been lacking. We have elucidated the building blocks of this novel paradigm through our recent publications on this topic [12-22]. Two key features of the proposed approach are (1) identižcation of the molecular recognition mechanisms underlying the adsorption of reagents at the interface and (2) use of advanced molecular modeling techniques for theoretical computations of the relative magnitude of interaction. The molecular modeling thus provides a quantitative search technique for screening and identifying the most promising molecular architectures from a large set of candidates available for a particular application. As a consequence, considerable saving in time and effort needed for developing new formulations is possible.
