THE SIMULATION OF INTERMOLECULAR INTERACTIONS OF CARBOXYLIC AND AMINE GROUPS WITH CALCIUM CARBONATE

Surface facilities including tubing and valves at the oilfield have been plagued by mineral scale deposits, which are constitute of calcium carbonate (CaCO3). Penta-potassium diethylenetriaminepentaacetic acid salt (DTPA-K5) has a higher affinity for metal cations complexes during chelation process. The eight complexing sites (five carboxylate three amines) empower ion interactions. This work investigated molecular dynamics simulations between DTPA-K5 with carbonate, CaCO3 scale. interaction was performed through dynamic (MD) simulation using condensed phase optimised potentials atomistic studies (COMPASS) force field Ewald summation method in Material Studio. trajectory files examined intermolecular interactions radial distribution function (RDF). shows strong interactions, revealed contributing to process reactive carboxylic amine functional groups, were O7 == Ca radius, r, 2.25 Å g(r) 10.09 N1 -- 2.51.