Organic MoleculeAdsorption on Barite (001)ADensity 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.