Malaysian Journal of Analytical Sciences, Vol 28 No 4 (2024): 956 - 974

 

MOLECULAR DYNAMICS SIMULATION OF DTPA WITH CaCO3 and FeS

 

(Simulasi Dinamik Molekul DTPA Dengan CaCO3 dan FeS)

 

Abu Zar Che Azimi, Norhayati Abdullah* and Fatmawati Adam*

 

Faculty of Chemical and Process Engineering Technology, Universiti Malaysia Pahang Al-Sultan Abdullah, Lebuh Persiaran Tun Khalil Yaakob, 26300 Kuantan, Pahang, Malaysia

 

*Corresponding author: yatiabdullah@umpsa.edu.my, fatmawati@umpsa.edu.my

 

 

Received: 8 December 2023; Accepted: 2 June 2024; Published:  27 August 2024

 

 

Abstract

In the production of oil and gas, calcium carbonate (CaCO3) and iron sulphide (FeS) are among mineral scale deposits mainly found in tubing and valves located at surface facilities, which have been a nuisance in the oil flow during processing. Diethylenetriaminepentaacetic acid (DTPA) has a greater affinity to form stable divalent metal ion complexes during chelation to facilitate the dissolution of oilfield solid scale. Octadentate DTPA chelating ligand occupies five carboxylic acids, and three amine groups provide potential binding sites. The interaction between the molecules in the system can be replicated through molecular dynamics simulation explicitly using a COMPASS force field and the Ewald summation method available in the Material Studio software. The radial distribution function (RDF) in simulation trajectory files was utilised to study intermolecular interactions. The RDF results showed strong hydrogen bonding between O—H2O and H5—DTPA at a distance of 1.75 Å. The intermolecular interaction of DTPA with H2O in the existing CaCO3 and FeS denotes the interaction shift from water to the metal ion. The carbonyl group of DTPA exhibited a more significant interaction at a radial distance of 2.25 Å and intensity of 8.81 for Fe2+ but lower in Ca2+, which is at 1.47. The amine in DTPA analysis confirmed the low intensity of CaCO3 at a distance of 5.75 Å and intensity of 1.07, and a distance of 2.25 Å and intensity of 1.01 for FeS. Meanwhile, amines in DTPA—CO32- and DTPA—S2- systems demonstrated the low interaction at the same distance of 4.75 Å. The interaction of Ca2+ with CO32- in the DTPA system exhibited a sharp peak and high-intensity interaction at a distance of 2.25 Å and 13.71 intensity. Nevertheless, a sharp and low-intensity peak appeared on the Fe2+—S2- in the DTPA system at a distance of 4.75 Å and 2.18 intensity. In conclusion, these findings suggest that the carbonyl group of DTPA has a stronger interaction with Fe2+ than Ca2+. Meanwhile, the hydroxyl group of DTPA shows the highest intensity of interaction with CO32. Additionally, Ca2+ ions form more significant interactions with CO32- ions in the DTPA systems.

 

Keywords: diethylenetriaminepentaacetic acid, radial distribution function, molecular dynamics simulation, compass, calcium carbonate

 

Abstrak

Dalam pengeluaran minyak dan gas, kalsium karbonat (CaCO3) dan besi sulfida (FeS) ialah mendapan kerak mineral yang boleh didapati terutamanya dalam tiub dan injap yang berada di kemudahan permukaan dan menyebabkan gangguan dalam aliran minyak semasa pemprosesan. Asid diethylenetriaminepentaasetik (DTPA) mempunyai afiniti yang lebih tertarik untuk membentuk kestabilan untuk kompleks ion logam divalen semasa pengkelatan untuk memudahkan pelarutan kerak pepejal medan minyak. Oktadentat ligan pengkelat DTPA menduduki lima asid karboksilik, dan tiga kumpulan amina menyediakan tapak pengikatan yang berpotensi. Interaksi antara molekul dalam sistem boleh direplikasi melalui simulasi dinamik molekul secara jelas menggunakan medan daya COMPASS dan kaedah penjumlahan Ewald yang tersedia dalam perisian Material Studio. Fungsi pengedaran jejari (RDF) dalam fail trajektori simulasi telah digunakan untuk mengkaji interaksi antara molekul. Keputusan fungsi taburan jejari menunjukkan ikatan hidrogen yang kuat antara O—H2O dengan H5—DTPA pada jarak jejari 1.75 Å. Interaksi antara molekul DTPA dengan H2O dalam CaCO3 dan FeS sedia ada menandakan peralihan interaksi daripada air ke ion logam. Kumpulan karbonil DTPA menemui interaksi yang lebih ketara pada jarak 2.25 Å dan keamatan 8.81 untuk Fe2+ tetapi lebih rendah untuk Ca2+, iaitu pada 1.47. Amina dalam analisis DTPA mengesahkan keamatan rendah CaCO3 pada jarak 5.75 Å dan keamatan 1.07, manakala FeS pada jarak 2.25 Å dan keamatan 1.01. Sementara itu, amina dalam sistem DTPA—CO32- dan DTPA—S2- menggambarkan interaksi rendah pada jarak yang sama iaitu 4.75 Å. Ca2+—CO32- dalam sistem DTPA menunjukkan interaksi puncak yang tajam dan berintensiti tinggi pada jarak 2.25 Å dan keamatan 13.71. Namun begitu, puncak tajam dan keamatan rendah muncul pada Fe2+—S2- dalam sistem DTPA pada jarak 4.75 Å dan keamatan 2.18. Secara keseluruhan, penemuan ini menunjukkan bahawa kumpulan karbonil DTPA mempunyai interaksi yang lebih kuat dengan ion Fe2+. Kumpulan hidroksil DTPA menunjukkan interaksi intensiti tertinggi dengan CO32-. Selain itu, ion Ca2+ membentuk interaksi yang lebih signifikan dengan ion CO32- dalam sistem DTPA.

 

Kata kunci: asid diethylenetriaminepentaasetik, fungsi taburan jejari, simulasi dinamik molekul, COMPASS, kalsium karbonat

 

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