Molecular investigation of pyrolysis and thermal gasification pathways in polyethylene microplastics degradation

被引:0
|
作者
Truong, Thi Be Ta [1 ]
Ha, Do Tuong [1 ]
Tong, Hien Duy [2 ]
Trinh, Thuat T. [3 ]
机构
[1] Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, Vietnam
[2] Vietnamese German Univ VGU, Fac Engn, Thu Dau Mot City, Binh Duong Prov, Vietnam
[3] Norwegian Univ Sci & Technol NTNU, Dept Chem, Porelab, Trondheim, Norway
关键词
Thermal gasification; Pyrolysis; Polyethylene; ReaxFF; Reaction mechanism; REACTIVE FORCE-FIELD; CO-PYROLYSIS; REAXFF; PLASTICS; CARBONIZATION; HDPE;
D O I
10.1016/j.cep.2025.110285
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
Polyethylene (PE) microplastics are a persistent environmental threat due to their widespread presence and potential for long-range transport. This study uses reactive molecular dynamics (ReaxFF) simulations to explore the atomic-level thermal degradation mechanisms of PE microplastics through pyrolysis and thermal gasification (TG). A key finding of the research is the comparison of activation energies for pyrolysis and TG. Results show that pyrolysis begins with chain scission, producing volatile compounds, while TG generates hydrogen, carbon monoxide, water, and small hydrocarbons. Oxygen plays a key role in controlling gas fractions during TG. The activation energy for pyrolysis is 315 kJ/mol, higher than TG, which ranges from 197 to 262 kJ/mol depending on oxygen content, indicating TG is a more efficient degradation pathway. These findings offer molecular insights into PE microplastic degradation, aiding the development of targeted remediation strategies and advancing research on microplastic waste treatment.
引用
收藏
页数:18
相关论文
共 50 条
  • [41] Investigation of hexabromocyclododecane thermal degradation pathways by gas chromatography/mass spectrometry
    Barontini, F
    Cozzani, V
    Cuzzola, A
    Petarca, L
    RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 2001, 15 (09) : 690 - 698
  • [42] Insights into hydro thermal gasification process of microplastic polyethylene via reactive molecular dynamics simulations
    Ha, Do Tuong
    Tong, Hien Duy
    Trinh, Thuat T.
    SCIENTIFIC REPORTS, 2024, 14 (01):
  • [43] Experimental investigation on gasification characteristics of polycarbonate (PC) microplastics in supercritical water
    Bai, Bin
    Liu, Yigang
    Meng, Xianghai
    Liu, Changlong
    Zhang, Hua
    Zhang, Wei
    Jin, Hui
    JOURNAL OF THE ENERGY INSTITUTE, 2020, 93 (02) : 624 - 633
  • [44] Preparation, characterization and thermal properties of polypropylene/polyethylene/zinc borate composites: investigation of thermal degradation kinetics
    Saltan, Fehmi
    Sentuerk, Semih
    Al, Ayca Mehmetoglu
    Oezkan, Ayse Nur
    Sirin, Kamil
    JOURNAL OF POLYMER RESEARCH, 2023, 30 (10)
  • [45] Preparation, characterization and thermal properties of polypropylene/polyethylene/zinc borate composites: investigation of thermal degradation kinetics
    Fehmi Saltan
    Semih Şentürk
    Ayça Mehmetoğlu Al
    Ayşe Nur Özkan
    Kamil Şirin
    Journal of Polymer Research, 2023, 30
  • [46] Assessment and comparison of thermochemical pathways for the rice residues valorization: pyrolysis and gasification
    Quintero-Naucil, Myriam
    Salcedo-Mendoza, Jairo
    Solarte-Toro, Juan Camilo
    Aristizabal-Marulanda, Valentina
    ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH, 2024, 31 (11) : 16653 - 16666
  • [47] Studies on individual pyrolysis and co-pyrolysis of corn cob and polyethylene: Thermal degradation behavior, possible synergism, kinetics, and thermodynamic analysis
    Singh, Sanjay
    Patil, Trilok
    Tekade, Shyam P.
    Gawande, Manoj B.
    Sawarkar, Ashish N.
    SCIENCE OF THE TOTAL ENVIRONMENT, 2021, 783
  • [48] THERMAL DEGRADATION OF POLYSTYRENE AND POLYETHYLENE - REPLY
    MADORSKY, SL
    JOURNAL OF POLYMER SCIENCE, 1954, 13 (68): : 185 - 186
  • [49] AN INVESTIGATION OF THERMAL DESTRUCTION OF POLYETHYLENE
    MAGRUPOV, MA
    SLOVOKHOTOV, NA
    DOKLADY AKADEMII NAUK SSSR, 1962, 146 (04): : 826 - &
  • [50] Features of Thermal Degradation of Chlorosulfonated Polyethylene
    Seleznev, A. A.
    Navrotsky, A. V.
    Safronov, S. A.
    Navrotsky, V. A.
    RUSSIAN JOURNAL OF APPLIED CHEMISTRY, 2023, 96 (05) : 525 - 532