Structure and thermodynamic properties from molecular dynamics simulations of the polyethylene crystal

Steered molecular dynamics simulation of elastic behavior of adsorbed single polyethylene chains

“…Because of the significant reduction of the number of the degrees of freedom, the UA model allows one to explore longer chains or a larger number of systems within limited computational time. In the past 15 years, the UA model of the PE chains has been optimized constantly and has been used both in Monte Carlo simulation40, 41 and molecular dynamics simulation 42–45. In this paper, we take the force field of the UA model for the PE chains from Yoon, which has been parameterized according to the first principle calculation and experimental data 46–49…”

Molecular Dynamic Simulations of the Collision between Copper Ions, SF6 Molecules and a Polyethylene Surface: A Study of Decomposition Products and an Evaluation of the Self‐Diffusion Coefficients

“…The average length of a bond may increase with the temperature of the polyethylene crystal, but in quite reasonable proportions -by only a few percent. In a previous article, [16] from the calculation of the intermolecular radial distribution function, we showed that the CH 2 groups of a polyethylene crystal in orthorhombic phase are located within an average distance of 5 Å for the closest and 9 Å for the following. We made the following hypothesis: if the length of a bond is more than 4 Å then the bond is broken.…”

“…For this, we can use molecular dynamics simulations and therefore a molecular model of a common polymer was developed to understand the ablation mechanism when the plasma interacts with an insulating wall. [16,17] The chosen polymer is polyethylene (CH 2 ) n . From this model, the transfer of energy between incident particles and the surface of the polymer was assessed and the ablation of the insulating material was considered as a local molecular destruction of the macromolecule, allowing us to simulate the bond breaking accompanied by the emission of particles.…”

Crystallization behavior of bisphenol A polycarbonate with a simple vacuum process

“…There have been many reports on the crystallization behavior and applications of the crystallized state of polyethylene,9–13 polypropylene,14–17 and poly(vinylidene fluoride) 18–21. However, less study on the crystallization behavior of BAPC has been reported.…”

“…At least more than 200 8C and 24 h are necessary for the first crystallinity to develop, and 1 week, or even more, is needed to obtain a crystalline material with a well-developed spherulite structure. [5][6][7][8] There have been many reports on the crystallization behavior and applications of the crystallized state of polyethylene, [9][10][11][12][13] polypropylene, [14][15][16][17] and poly(vinylidene fluoride). [18][19][20][21] However, less study on the crystallization behavior of BAPC has been reported.…”