Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles
Wax molecules tend to aggregate, and form wax solid at low temperature and result in a wax deposition. Chemical wax inhibitors are introduced to prevent wax deposition. However, the performance of chemical wax inhibitors is temperature dependent. Computational method using Molecular Dynamics (MD) si...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Publishing Communications Ltd.
2021
|
| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/33398/ http://umpir.ump.edu.my/id/eprint/33398/1/Molecular%20dynamics%20approach%20on%20intermolecular%20interaction.pdf |
| _version_ | 1848824244084932608 |
|---|---|
| author | VijayaKumar, Shamala Devi Junaidi, Zakaria Norida, Ridzuan |
| author_facet | VijayaKumar, Shamala Devi Junaidi, Zakaria Norida, Ridzuan |
| author_sort | VijayaKumar, Shamala Devi |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | Wax molecules tend to aggregate, and form wax solid at low temperature and result in a wax deposition. Chemical wax inhibitors are introduced to prevent wax deposition. However, the performance of chemical wax inhibitors is temperature dependent. Computational method using Molecular Dynamics (MD) simulation is used in this research to investigate how temperature affects wax inhibition using 2,5,8,11 Tetramethyl 6 dodecyn-5,8 Diol Ethoxylate Gemini surfactant (GS) and nanoparticles silicon dioxide (NP1), tin oxide (NP2), and nickel oxide (NP3). Wax-wax interaction of H58⋯H61of n-icosane and wax-solute interaction of hydrogen atom from n-icosane wax and carbonyl oxygen atoms from GS and NPs was investigated via radial distribution function analysis (rdf). The findings revealed that GS/NPs blends have a better chance of wax inhibition than corresponding individuals. Besides that, wax-wax interaction was strongest at 288K, indicating the higher chances of wax formation at low temperature. MD simulation is a promising tool for identifying atoms responsible for the wax formation and inhibition and can be used for chemical wax inhibitor screening for different temperature. |
| first_indexed | 2025-11-15T03:09:57Z |
| format | Article |
| id | ump-33398 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T03:09:57Z |
| publishDate | 2021 |
| publisher | KeAi Publishing Communications Ltd. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-333982022-06-21T03:15:44Z http://umpir.ump.edu.my/id/eprint/33398/ Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles VijayaKumar, Shamala Devi Junaidi, Zakaria Norida, Ridzuan QD Chemistry T Technology (General) TP Chemical technology TS Manufactures Wax molecules tend to aggregate, and form wax solid at low temperature and result in a wax deposition. Chemical wax inhibitors are introduced to prevent wax deposition. However, the performance of chemical wax inhibitors is temperature dependent. Computational method using Molecular Dynamics (MD) simulation is used in this research to investigate how temperature affects wax inhibition using 2,5,8,11 Tetramethyl 6 dodecyn-5,8 Diol Ethoxylate Gemini surfactant (GS) and nanoparticles silicon dioxide (NP1), tin oxide (NP2), and nickel oxide (NP3). Wax-wax interaction of H58⋯H61of n-icosane and wax-solute interaction of hydrogen atom from n-icosane wax and carbonyl oxygen atoms from GS and NPs was investigated via radial distribution function analysis (rdf). The findings revealed that GS/NPs blends have a better chance of wax inhibition than corresponding individuals. Besides that, wax-wax interaction was strongest at 288K, indicating the higher chances of wax formation at low temperature. MD simulation is a promising tool for identifying atoms responsible for the wax formation and inhibition and can be used for chemical wax inhibitor screening for different temperature. KeAi Publishing Communications Ltd. 2021 Article PeerReviewed pdf en cc_by_nc_nd_4 http://umpir.ump.edu.my/id/eprint/33398/1/Molecular%20dynamics%20approach%20on%20intermolecular%20interaction.pdf VijayaKumar, Shamala Devi and Junaidi, Zakaria and Norida, Ridzuan (2021) Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles. Petroleum Research. pp. 1-7. ISSN 2096-2495. (In Press / Online First) (In Press / Online First) https://doi.org/10.1016/j.ptlrs.2021.12.001 https://doi.org/10.1016/j.ptlrs.2021.12.001 |
| spellingShingle | QD Chemistry T Technology (General) TP Chemical technology TS Manufactures VijayaKumar, Shamala Devi Junaidi, Zakaria Norida, Ridzuan Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title | Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title_full | Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title_fullStr | Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title_full_unstemmed | Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title_short | Molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| title_sort | molecular dynamics approach on intermolecular interaction between n-icosane and gemini surfactant assisted nanoparticles |
| topic | QD Chemistry T Technology (General) TP Chemical technology TS Manufactures |
| url | http://umpir.ump.edu.my/id/eprint/33398/ http://umpir.ump.edu.my/id/eprint/33398/ http://umpir.ump.edu.my/id/eprint/33398/ http://umpir.ump.edu.my/id/eprint/33398/1/Molecular%20dynamics%20approach%20on%20intermolecular%20interaction.pdf |