粗視化分子動力学シミュレーションを用いたポリカーボネイトの変形解析

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  • Deformation Analysis of Polycarbonate using Coarse Grain Molecular Dynamics Simulation

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<p>Among engineering polymers, polycarbonate (PC) has been widely used as structural components in various industries. This study investigated the molecular structural mechanism during tensile deformation behavior by using molecular dynamics (MD) simulation. In this simulation, coarse grain method was employed to reduce the number of atom and molecule. This study creates relatively large model with 16 nm cubic size, including polymerization degree of 100 and the number of molecular chains of 200. During uni-axial tensile deformation, the material undergoes elastic deformation, and then plastic deformation. The deformation mechanism at molecular structural level was investigated, especially changes of the bond length, bond angle and torsion angle of molecular chains are quantitatively examined. It is found that their potential energy significantly changes with respected to the applied tensile strain. Based on the variation of potential energy, we will discuss mechanism of yield onset and plastic deformation.</p>

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