Evaluation of Carboxylic Acid and Amine Groups with CaCO3, FeS and BaSO4: Molecular Dynamic Simulations and Experimental Study

Sulaiman, Mohd Herwan; Adam, Fatmawati; Yaacob, Zuriani; Noor, Mohd Zulhaizan Mohd; Abdullah, Norhayati

doi:10.1007/s13369-022-06647-2

Cited by 3 publications

(2 citation statements)

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“…Glutamic acid hydrochloride, which is water-soluble, can dissolve CaCO3 at around 3000 ppm [15]. A molecular dynamic study demonstrated that carboxylic group formed a strong intermolecular interaction with Ca 2+ and Fe 2+ metal ions at 2.25 Å [16].…”

Section: Introductionmentioning

confidence: 99%

“…Understanding how functional group-promoting at the molecular level mechanisms is essential for the DTPA-K5 solvent dissolution of solid scale application. Simulation study demonstrated that OH from the carboxylic group has a stronger intermolecular interaction between calcium ions and Glutamic acid diacetate (GLDA) at the nanoscale level to understand the solid scale dissolution in the oilfield [16]. Furthermore, the radial distribution function of patchouli solute in different polar and nonpolar solvents reflects the dissolution of patchouli in the extraction process [17].…”

Section: Introductionmentioning

confidence: 99%

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The Simulation of Intermolecular Interactions of Carboxylic and Amine Groups With Calcium Carbonate

Azimi

Abdullah²,

Adam³

et al. 2022

Jurnal Teknologi

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

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%