MOLECULAR SIMULATION STUDY ON THE CHANGE OF POLYMER STRUCTURE DURING YIELDING

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A better understanding of a recently raised argument on whether there occurs a structure change during yielding has been acquired by using molecular simulation. That is, when monitoring the displacements of all atoms before and after the yield, a structure transition does occur, which is the "atomic jump" that coordinates the amount of the atoms in the polymer and makes a large step beyond --0.05 nm for all those atoms. Results indicate that the complex of polymer chain packing induces the multiple atomic jumps around the yield point. This explains why polymers have a broader yielding peak.``
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