Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions
Several chelating agents, including amine diacetic acid and amino acid diacetic acid, have been synthesized for the purpose of treating and controlling unwanted metal cations applications, specifically targeting divalent ions such as calcium (Ca2+) that contribute to scale formation in high temperat...
Saved in:
| Main Authors: | , , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | en |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2025
|
| Online Access: | http://journalarticle.ukm.my/26549/1/SMD%205.pdf http://journalarticle.ukm.my/26549/ https://www.ukm.my/jsm/english_journals/vol54num12_2025/contentsVol54num12_2025.html |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1858061956146003968 |
|---|---|
| author | Emily S Majanun, Fatin Nur Ain Abdul Rashid, Muhamad Kamil Yaakob, Ahmad Sazali Hamzah, Zurina Shaameri, Karimah Kassim, Noor Hidayah Pungot, Muhamad Azwan Hamali, Ahmad Shalabi Md Sauri, Farhana Jaafar Azuddin, Yon Azwa Sazali, M Zuhaili Kashim, Mohd Fazli Mohammat, |
| author_facet | Emily S Majanun, Fatin Nur Ain Abdul Rashid, Muhamad Kamil Yaakob, Ahmad Sazali Hamzah, Zurina Shaameri, Karimah Kassim, Noor Hidayah Pungot, Muhamad Azwan Hamali, Ahmad Shalabi Md Sauri, Farhana Jaafar Azuddin, Yon Azwa Sazali, M Zuhaili Kashim, Mohd Fazli Mohammat, |
| author_sort | Emily S Majanun, |
| building | Tun Sri Lanang Library |
| collection | Institutional Repository |
| content_provider | Universiti Kebangsaan Malaysia |
| content_source | UKM Journal Article Repository |
| continent | Asia |
| country | Malaysia |
| description | Several chelating agents, including amine diacetic acid and amino acid diacetic acid, have been synthesized for the purpose of treating and controlling unwanted metal cations applications, specifically targeting divalent ions such as calcium (Ca2+) that contribute to scale formation in high temperature carbonate environments. To evaluate their effectiveness, Density Functional Theory (DFT) calculation was performed to assess electronic reactivity through quantum descriptors including EHOMO, ELUMO, energy gap (ΔE), electron affinity (A), ionization potential (I), electronegativity (χ), global hardness (η), and global softness (σ). A diacetic acid (ADA) exhibited the lowest HOMO-LUMO energy gap, indicating high molecular reactivity toward metal surfaces. Monte Carlo simulations were conducted to determine the most stable adsorption configurations and quantify the adsorption energies of each chelating agent with Ca2+ ions. The ranking of adsorption affinity was found to be: GlnDA > ADA > PDA > BnDA > EDA > BDA, with GlnDA exhibited the highest adsorption energy, suggesting strong adsorption towards Ca ions. In reality, performance study conducted demonstrates that GlnDA exhibits a notable ability to dissolve Ca from carbonate rock under acidic conditions. |
| format | Article |
| id | my-ukm.journal.26549 |
| institution | Universiti Kebangsaan Malaysia |
| language | en |
| publishDate | 2025 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| record_format | eprints |
| spelling | my-ukm.journal.265492026-02-11T04:25:04Z http://journalarticle.ukm.my/26549/ Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions Emily S Majanun, Fatin Nur Ain Abdul Rashid, Muhamad Kamil Yaakob, Ahmad Sazali Hamzah, Zurina Shaameri, Karimah Kassim, Noor Hidayah Pungot, Muhamad Azwan Hamali, Ahmad Shalabi Md Sauri, Farhana Jaafar Azuddin, Yon Azwa Sazali, M Zuhaili Kashim, Mohd Fazli Mohammat, Several chelating agents, including amine diacetic acid and amino acid diacetic acid, have been synthesized for the purpose of treating and controlling unwanted metal cations applications, specifically targeting divalent ions such as calcium (Ca2+) that contribute to scale formation in high temperature carbonate environments. To evaluate their effectiveness, Density Functional Theory (DFT) calculation was performed to assess electronic reactivity through quantum descriptors including EHOMO, ELUMO, energy gap (ΔE), electron affinity (A), ionization potential (I), electronegativity (χ), global hardness (η), and global softness (σ). A diacetic acid (ADA) exhibited the lowest HOMO-LUMO energy gap, indicating high molecular reactivity toward metal surfaces. Monte Carlo simulations were conducted to determine the most stable adsorption configurations and quantify the adsorption energies of each chelating agent with Ca2+ ions. The ranking of adsorption affinity was found to be: GlnDA > ADA > PDA > BnDA > EDA > BDA, with GlnDA exhibited the highest adsorption energy, suggesting strong adsorption towards Ca ions. In reality, performance study conducted demonstrates that GlnDA exhibits a notable ability to dissolve Ca from carbonate rock under acidic conditions. Penerbit Universiti Kebangsaan Malaysia 2025 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/26549/1/SMD%205.pdf Emily S Majanun, and Fatin Nur Ain Abdul Rashid, and Muhamad Kamil Yaakob, and Ahmad Sazali Hamzah, and Zurina Shaameri, and Karimah Kassim, and Noor Hidayah Pungot, and Muhamad Azwan Hamali, and Ahmad Shalabi Md Sauri, and Farhana Jaafar Azuddin, and Yon Azwa Sazali, and M Zuhaili Kashim, and Mohd Fazli Mohammat, (2025) Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions. Sains Malaysiana, 54 (12). pp. 2859-2872. ISSN 0126-6039 https://www.ukm.my/jsm/english_journals/vol54num12_2025/contentsVol54num12_2025.html |
| spellingShingle | Emily S Majanun, Fatin Nur Ain Abdul Rashid, Muhamad Kamil Yaakob, Ahmad Sazali Hamzah, Zurina Shaameri, Karimah Kassim, Noor Hidayah Pungot, Muhamad Azwan Hamali, Ahmad Shalabi Md Sauri, Farhana Jaafar Azuddin, Yon Azwa Sazali, M Zuhaili Kashim, Mohd Fazli Mohammat, Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title | Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title_full | Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title_fullStr | Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title_full_unstemmed | Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title_short | Integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| title_sort | integrated investigation on the synthesis, computational analysis, thermal stability, and performance of eco-friendly chelating agents for calcium ions |
| url | http://journalarticle.ukm.my/26549/1/SMD%205.pdf http://journalarticle.ukm.my/26549/ https://www.ukm.my/jsm/english_journals/vol54num12_2025/contentsVol54num12_2025.html |
| url_provider | http://journalarticle.ukm.my/ |