Abstract
A theoretical framework useful for the estimation of scale dissolution rate constants is introduced. The model consists of (a) a dissolution mechanism, (b) a quantum mechanical force field capable of describing the bulk and surface properties of barite, (c) a complete study of the structure of the dissolver molecule complex in solution, (d) a three dimensional periodic system useful for mapping the barite-dissolver interactions, including the localization of the activated complex and (e) a rate expression to estimate the dissolution rate constants from the properties of the activated complex. Our results show that molecular modeling, through a combination of molecular mechanics and high level quantum mechanical calculations, provide a new and insightful information about scale control processes.
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