Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts

The new paper has come out from the collaboration with Prof. Takahashi in AIST and Prof. Yasuoka in Keio Univ.

K. Z. Takahashi, R. Nishimura, K. Yasuoka and Y. Masubuchi, “Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts”, Polymers, 9(1), 24 (2017).

This specific study was almost completely made in Keio Univ. when Prof. Takahashi was a post-doc researcher and Mr Nishimura was a student of Prof. Yasuoka’s group. At the beginning, I suggested making a quantitative comparison between atomistic polymer models and coarse-grained bead-spring polymer models. Although such a comparison is demanded to attain multi-scale simulations of polymers, there seem few systematic studies. Nevertheless, we are still working towards such a direction. In this paper Prof. Takahashi reported the behavior of polyethyrene constructed by a united-atom model. We appreciate the comments from the reviewers who mentioned the value of this study as a benchmark of polymer simulation using utited-atom models. My contribution is not great and just for the way of analysis and discussion.

I appreciate the efforts by Prof. Takahashi and Mr. Nishimura on this paper. Meanwhile, this is a memorial paper for me by a specific reason. Prof. Yasuoka was my labo-mate in Dept. Applied Physics in Nagoya Univ and we got our phD in the same year. He has made large scale molecular simulations, mainly for small molecules. Actually, his thesis was on the nucleation of liquids from vapor phase. On the other hand, I have made coarse-grained modeling of polymers and my thesis was DNA motion in gels. We have been good friends with each other but no collaboration paper in the past. Thus, this paper is the first paper in which both of our names are in the list of authors. I am more than happy to have it.


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