Structure, Plastic Deformation of Polyethylene: A Molecular Dynamics Method

• 作者: Cuong Nguyen Chinh Dung Nguyen Trong Hue Dang Thi Minh Tuan Tran Quoc Van Duong Quoc
• 来源期刊: 材料物理与化学进展(英文)
• 学科: 工学
• 关键词: Molecular Dynamics Atoms Number Annealing Time POLYETHYLENE Plastic Deformation
• 年，卷（期）: clwlyhxjzyw_2020,（6）
• 页码范围: 125-150
• 页数: 26页
• 分类号: TG1

摘要

<span style="white-space:normal;">This paper studies the influence factors of atoms number (N) at temperature (T) and after annealing time (t) on the structure shape and the plastic deformation of Polyethylene C</span><sub style="white-space:normal;">2</sub><span style="white-space:normal;">H</span><sub style="white-space:normal;">4</sub><span style="white-space:normal;"> (PE) by the Molecular Dynamics (MD) method with Dreading pair interaction, cyclic boundary conditions and plastic deformation of Polyethylene (PE) be done by stretching method according to the z-axis. The results of structure, plastic deformation of PE are analyzed through size (l), the total energy of the system (E</span><sub style="white-space:normal;">tot</sub><span style="white-space:normal;">), shape and associated energy (E</span><sub style="white-space:normal;">bond</sub><span style="white-space:normal;">), angular binding energy (E</span><sub style="white-space:normal;">angle</sub><span style="white-space:normal;">), energy E</span><sub style="white-space:normal;">dihedral</sub><span style="white-space:normal;">, interactive energy Vander Walls (E</span><sub style="white-space:normal;">non-bonding</sub><span style="white-space:normal;">). When increasing N, t leads to the number of structural units of Face-Centred Cubic (FCC), Body-Centered Cubic (BCC) and Hexagonal Close-Packed (HCP) increasing, but Amorphous (Amor) decreases while the angle between the atoms is a constant corresponding to 109.5</span>&#176;<span style="white-space:normal;">. Besides, the length of the link (r) increases from r = 1.529 </span>&#197;<span style="white-space:normal;"> to r = 1.558 </span>&#197;<span style="white-space:normal;"> while the plastic deformation energy of PE gets an enormous change and the bonding angle at 109.27</span>&#176;<span style="white-space:normal;">. The length of the link r = 1.529 </span>&#197;<span style="white-space:normal;"> and the size (l) of the PE material increase from l = 3.73 nm to l = 6.63 nm while the total energ