Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations
Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur f...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/3000079 |
| _version_ | 1798031709971677184 |
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| author | Daping Zhou Haijun Wei Shuye Xue Ye Qiu Shen Wu Haijie Yu |
| author_facet | Daping Zhou Haijun Wei Shuye Xue Ye Qiu Shen Wu Haijie Yu |
| author_sort | Daping Zhou |
| collection | DOAJ |
| description | Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel. |
| first_indexed | 2024-04-11T20:01:47Z |
| format | Article |
| id | doaj.art-df211b2a1c9c4720b3b84fcbf3b43707 |
| institution | Directory Open Access Journal |
| issn | 2090-9063 2090-9071 |
| language | English |
| last_indexed | 2024-04-11T20:01:47Z |
| publishDate | 2021-01-01 |
| publisher | Hindawi Limited |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj.art-df211b2a1c9c4720b3b84fcbf3b437072022-12-22T04:05:37ZengHindawi LimitedJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/30000793000079Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics SimulationsDaping Zhou0Haijun Wei1Shuye Xue2Ye Qiu3Shen Wu4Haijie Yu5Merchant Marine College, Shanghai Maritime University, Shanghai 201306, ChinaMerchant Marine College, Shanghai Maritime University, Shanghai 201306, ChinaMerchant Marine College, Shanghai Maritime University, Shanghai 201306, ChinaMerchant Marine College, Shanghai Maritime University, Shanghai 201306, ChinaInstitute of Power Plants and Automation, Shanghai Jiaotong University, Shanghai 200240, ChinaMerchant Marine College, Shanghai Maritime University, Shanghai 201306, ChinaAsphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.http://dx.doi.org/10.1155/2021/3000079 |
| spellingShingle | Daping Zhou Haijun Wei Shuye Xue Ye Qiu Shen Wu Haijie Yu Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations Journal of Chemistry |
| title | Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations |
| title_full | Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations |
| title_fullStr | Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations |
| title_full_unstemmed | Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations |
| title_short | Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations |
| title_sort | investigating the compatibility of various components in marine low sulfur fuel oil by molecular dynamics simulations |
| url | http://dx.doi.org/10.1155/2021/3000079 |
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