MOLECULAR DYNAMICS SIMULATION OF NANO-SCALE POLYMERIC RHEOLOGICAL PROPERTIES ...

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MOLECULAR DYNAMICS SIMULATION OF NANO-SCALE POLYMERIC RHEOLOGICAL PROPERTIES AND EXTRUSION FLOWS

Rong-Yeu Chang*, Jenn-Jye Wang
Department of Chemical Engineering
National Tsing Hua University, HsinChu, Taiwan 30043, ROC

Abstract
In this work the rheological properties of polymer have been studied by molecular dynamics simulation. Couette flow with various shear rates are used to investigate the degree of slip, shear viscosity and normal stress difference. The fluid consists of chains of n-hexadecane and is confined between two structured gold atomic walls. Isothermal simulations (350K) of 4:1 unsteady extrusion flow with various extrusion rates are conducted.

Introduction
Rheological properties of polymer are critical for polymer process. The extrusion molding is important polymer process of nowadays. In this work the rheological properties of polymer have been studied by molecular dynamics simulation. We also develop the MD numerical analysis to simulate the polymer process. It can efficient provide more micro phenomena, such as the structure of molecule chain,  orientation…etc.

Analysis Approach
The short chain PE (C50H102) has selected as the simulated model. Shifted Lennard-Jones potential enable us to describe Van der Waals Force.

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