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Molecular dynamic simulation of polyethylene chain at different temperatures and pressures

文献类型：期刊论文

作者Sun, Chenyang1; Hou, Chaofeng2; Zhang, Yaning1
刊名SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS
出版日期2022-08-01
卷号52页码:7
关键词Molecular dynamics simulation Polyethylene chain Microstructure Temperature Pressure
ISSN号2213-1388
DOI10.1016/j.seta.2022.102096
英文摘要Polyethylene plays important roles in human lives all over the world due to its good properties and wide applications. In this study, polyethylene chains under different temperatures (400, 450, 500, 550 and 600 K) and pressures (0, 1, 10, 50 and 100 atm) were simulated by using molecular dynamic simulation method, and the properties such as micro-structure, coordination number, stable conformation, density, and self-diffusion coefficient were detailed. The results show that when the temperature increases from 400 K to 600 K at 1 atm, the average bond distance increases from 1.5299 & Aring; to1.5313 & Aring;, and the coordination number declines from 17.4 to 13.9, making the density decrease from 0.82 g/cm(3) to 0.72 g/cm(3). The self-diffusion coefficient increases from 0.13 nm2/ns to 0.34 nm(2)/ns. When the pressure increases from 0 atm to 100 atm at the temperature of 500 K, the non-bonded interaction energy decreases from-1.171 kcal/mol to-1.186 kcal/mol, and the coordination number rises from 15.5 to 15.8, making the density increase from 0.772 g/cm(3) to 0.782 g/cm(3). The self-diffusion coefficient decreases from 0.39 nm(2)/ns to 0.36 nm(2)/ns. The knowledge of polyethylene chain at different temperatures and pressures will boost better understand the industrial solution polymerization process and solid waste pyrolysis engineering of plastics.
WOS关键词ENERGY
资助项目National Natural Science Foundation of China[21776280] ; National Natural Science Foundation of China[91934302] ; Key Priority Research Program of Henan Province[201400211300] ; State Key Laboratory of Multiphase Complex Systems[MPCS-2021-A-02]
WOS研究方向Science & Technology - Other Topics ; Energy & Fuels
语种英语
WOS记录号WOS:000789644300001
出版者ELSEVIER
资助机构National Natural Science Foundation of China ; Key Priority Research Program of Henan Province ; State Key Laboratory of Multiphase Complex Systems
源URL[http://ir.ipe.ac.cn/handle/122111/53964]  
专题中国科学院过程工程研究所
通讯作者Hou, Chaofeng; Zhang, Yaning
作者单位1.Harbin Inst Technol, Sch Energy Sci & Engn, Harbin 150001, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Sun, Chenyang,Hou, Chaofeng,Zhang, Yaning. Molecular dynamic simulation of polyethylene chain at different temperatures and pressures[J]. SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS,2022,52:7.
APA Sun, Chenyang,Hou, Chaofeng,&Zhang, Yaning.(2022).Molecular dynamic simulation of polyethylene chain at different temperatures and pressures.SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS,52,7.
MLA Sun, Chenyang,et al."Molecular dynamic simulation of polyethylene chain at different temperatures and pressures".SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS 52(2022):7.

入库方式： OAI收割

来源：过程工程研究所

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