The Three-dimensional Structure of Macromolecules. I. The Conformation of Ethylene Polymers by the Monte Carlo Method
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概要
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The Monte Carlo method is employed on a high-speed digital computer in order to generate non-intersecting random chains simulating polymer molecules. For this purpose the GT-model of polyethylene is used. Suitable potential functions are used to calculate the energy and the probability of each chain conformation thus generated. The nonbonded-interaction energy is calculated by the Lennard-Jones "6–12" potential function. The average dimensions are then calculated by using this energy. It is suggested that the hydrogen atoms contribute largely to the statistical properties of the ethylene polymers.
- 公益社団法人 日本化学会の論文
著者
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Nakata Yoshiro
Department Of Biophysics Gunma University
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Suzuki Keizo
Department Of Chemistry Faculty Of Science And Engineering Ritumeikan University
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Nakata Yoshiro
Department of Chemistry, Tokyo Kyoiku University
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