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
of the inhibitors in the system. The order of the inhibitors is in
agreement with the experiments with the following values for binding
energies: −1.06, −0.17, and −2.33 eV for PASP,
NTMP, and DETPMP, respectively. The results of this study indicated
that the inhibition strength of the three inhibitors on barite scale
formation can be sequenced as DETPMP > PASP > NTMP. Moreover,
the
ecological toxicity (eco-tox) properties were predicted, and the environmental
impact of the different inhibitors was assessed. All inhibitors showed
comparable eco-tox properties and predicted to be soluble in water.
Molecular simulations proved to be an effective tool in the prediction
of the performance and toxicity of barite scale inhibitors.