ISSN:
1572-8951
Keywords:
Barite
;
BaSO4
;
scale control
;
dissolution
;
inhibition
;
molecular modeling
;
activated complex
;
scale in oil and gas production
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008253202081
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