ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification
Microplastics, particularly polystyrene (PS), are significant environmental pollutants due to their persistence and harmful effects on ecosystems and health. To address this issue, we explored hydrothermal gasification (HTG) as a novel approach for PS degradation using molecular dynamics simulations...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-05-01
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| Series: | Chemical Engineering Journal Advances |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666821125000134 |
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| author | Thi Be Ta Truong Do Tuong Ha Hien Duy Tong Thuat T. Trinh |
| author_facet | Thi Be Ta Truong Do Tuong Ha Hien Duy Tong Thuat T. Trinh |
| author_sort | Thi Be Ta Truong |
| collection | DOAJ |
| description | Microplastics, particularly polystyrene (PS), are significant environmental pollutants due to their persistence and harmful effects on ecosystems and health. To address this issue, we explored hydrothermal gasification (HTG) as a novel approach for PS degradation using molecular dynamics simulations with ReaxFF. Our research reveals that HTG effectively converts PS into renewable syngas through complex reaction pathways influenced by temperature and water content. Temperature is critical in determining the dominant reaction mechanisms and syngas yield, while water plays a dual role of enhancing hydrogen production but also increasing activation energy for PS decomposition. The calculated activation energies vary significantly (198–289 kJ/mol), suggesting that optimizing reaction conditions is essential to maximize efficiency and hydrogen content in the produced syngas. This study provides insights into designing effective strategies for managing PS microplastic waste via hydrothermal gasification, aiming at a more sustainable future by converting plastics into valuable resources. |
| format | Article |
| id | doaj-art-3a0c2a67233246bca630826646c340c0 |
| institution | OA Journals |
| issn | 2666-8211 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Engineering Journal Advances |
| spelling | doaj-art-3a0c2a67233246bca630826646c340c02025-08-20T02:14:27ZengElsevierChemical Engineering Journal Advances2666-82112025-05-012210071610.1016/j.ceja.2025.100716ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasificationThi Be Ta Truong0Do Tuong Ha1Hien Duy Tong2Thuat T. Trinh3Faculty of Applied Sciences, Ton Duc Thang University, 19 Nguyen Huu Tho Street, Tan Phong Ward, District 7, Ho Chi Minh City, Viet NamFaculty of Applied Sciences, Ton Duc Thang University, 19 Nguyen Huu Tho Street, Tan Phong Ward, District 7, Ho Chi Minh City, Viet NamFaculty of Engineering, Vietnamese-German University (VGU), Thu Dau Mot City, Binh Duong Province, Viet NamPorelab, Department of Chemistry, Norwegian University of Science and Technology - NTNU, Norway; Corresponding author.Microplastics, particularly polystyrene (PS), are significant environmental pollutants due to their persistence and harmful effects on ecosystems and health. To address this issue, we explored hydrothermal gasification (HTG) as a novel approach for PS degradation using molecular dynamics simulations with ReaxFF. Our research reveals that HTG effectively converts PS into renewable syngas through complex reaction pathways influenced by temperature and water content. Temperature is critical in determining the dominant reaction mechanisms and syngas yield, while water plays a dual role of enhancing hydrogen production but also increasing activation energy for PS decomposition. The calculated activation energies vary significantly (198–289 kJ/mol), suggesting that optimizing reaction conditions is essential to maximize efficiency and hydrogen content in the produced syngas. This study provides insights into designing effective strategies for managing PS microplastic waste via hydrothermal gasification, aiming at a more sustainable future by converting plastics into valuable resources.http://www.sciencedirect.com/science/article/pii/S2666821125000134Hydrothermal gasificationPolystyrene microplasticsMolecular simulationsReaxFFKinetics |
| spellingShingle | Thi Be Ta Truong Do Tuong Ha Hien Duy Tong Thuat T. Trinh ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification Chemical Engineering Journal Advances Hydrothermal gasification Polystyrene microplastics Molecular simulations ReaxFF Kinetics |
| title | ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| title_full | ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| title_fullStr | ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| title_full_unstemmed | ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| title_short | ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| title_sort | reaxff molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification |
| topic | Hydrothermal gasification Polystyrene microplastics Molecular simulations ReaxFF Kinetics |
| url | http://www.sciencedirect.com/science/article/pii/S2666821125000134 |
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