Organic Molecule Adsorption on Barite (001)A Density Functional Theory Study

Scale formation is a continuous and expensive challenge
in several
industries such as water treatment systems, oil and gas production,
and desalination plants. Density functional theory (DFT) calculations
were employed to explore the adsorption mechanisms of a diverse set
of organic molecules on the barite (001) surface relevant for scale
inhibition application. Our study focuses on understanding how different
functional groups influence adsorption energy, surface affinity, and
potential inhibition effectiveness. Results reveal that molecules
with strong dispersion interactions, such as aromatic compounds with
heteroatoms (e.g., phenol and pyrrole), bind strongly to barite, suggesting
their potential as effective scale inhibitors and simultaneously the
potential for these molecules to cover the already formed scale, making
dissolution more difficult. The study also examines the impact of
solvation on adsorption energy, confirming that the same compounds
are expected to bind strongly, even from solution. These insights
can inform the design of more efficient scale inhibitors for barite,
contributing to better management of mineral scaling in industrial
applications. The research underscores the importance of molecular-level
interactions for optimizing scale inhibition strategies and offers
a foundation for future studies on other mineral surfaces and inhibitor
designs.