Structure, Plastic Deformation of Polyethylene: A Molecular Dynamics Method

Trong, Dung Nguyen; Quoc, Tuan Tran; Minh, Hue Dang Thi; Chinh, Cuong Nguyen; Van, Duong Quoc

doi:10.4236/ampc.2020.106010

Cited by 2 publications

(1 citation statement)

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“…In recent years, several researchers have used the Density Function Theory (DFT) method to study the structure, electronic structural properties, and transition temperature of conjugated polythiophene derivatives of optical active conjugate polymers [ 43–47 ]. Besides that, we have successfully studied the effects of temperature, pressure, atoms number, annealing time on the structure of Al metal [ 48 , 49 ], alloys AlNi [ 50 ], NiCu [ 51 ], FeNi [ 52 ], NiAu [ 53 ], polyethylene [ 54 ], electronic structure of AuCu [ 55 ] and polymers by using DFT method to control band gap by replacing doped -S atoms with -Se atoms [ 56 ] or replacing -H atoms with -CH 3 , -NH 2 , -NO 2 and -Cl [ 49 , 57–61 ] and 4 H-xiclopenta [2,1-b,3; 4-b′] or replacing dithiophene S-oxide with derivatives -O, -S, S = O, -BH 2 , -SiH 2 [ 47 , 62–64 ]. Recently, we have used the DFT method to study the effects of doped groups on the electrical structure and phase transition temperature of monothiophene C 13 H 8 OS-X (X = -H, -OH, -Br, -OC 2 H 5 , -OCH 3 ).…”

Section: Introductionmentioning

confidence: 99%

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung

Duong

Van

et al. 2021

Designed Monomers and Polymers

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Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E g ) of C 13 H 8 OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E tot = −121,794 eV to E tot = −202,859 eV, and the energy band gap decreases from E g = 2.001 eV to E g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

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Section: Introductionmentioning

confidence: 99%

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung

Duong

Van

et al. 2021

Designed Monomers and Polymers

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Multi‐factor influence on the properties of polymer fiber‐based artificial muscles

Han

Zhao

Jin

et al. 2022

J of Applied Polymer Sci

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Thermosensitive polymer artificial muscle fiber filaments made of two polymers, cyclic olefin copolymer elastomer (COCe) and polyethylene (PE), have the ability to sense changes generated by the external environment temperature. To optimize the thermosensitive polymer performance, this work investigates the effects of heating temperature, tensile load, strain rate, and mix proportion applied to COCe-PE polymers on mechanical properties of the resulting fiber-based muscle. The fiber filament deformation, stress distribution, and penetration characteristics are compared with multifactor coupling parameters utilizing a computational fluid dynamics simulation model. The

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Structure, Plastic Deformation of Polyethylene: A Molecular Dynamics Method

Cited by 2 publications

References 88 publications

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Multi‐factor influence on the properties of polymer fiber‐based artificial muscles

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