Density-Functional Theory Investigation of Barite Scale Inhibition Using Phosphonate and Carboxyl-Based Inhibitors.

ABSTRACT: Scale deposition is a critical issue in oil and gas exploration and production processes, causing significant blocking in tubing and consequently flow assurance and economic losses. Most studies addressing the scale formation have been limited on the experimental impact of different variables on scale formation. In this work, the inhibition of barite scale deposition was investigated by employing molecular simulations for three different scale inhibitors, namely, polyaspartic acid (PASP), nitrilotrimethylenephosphonate (NTMP), and dimethylenetriaminepenta(methylene-phosphonic acid) (DETPMP). Geometrical analyses were used to explore the performances of the inhibitors and visualize the outcomes. quantitative structure activity relationship parameters were also used to predict the activity o

SUBMITTER: Al Hamad M 

PROVIDER: S-EPMC7774266 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature