Prediction of Thermal Properties and Effect of OH Substituent for Poly(vinyl alcohol)s by Molecular Dynamics Calculations

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概要

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• Since heat storage technology contributes greatly to the effective use of energy, we are attempting to develop latent heat storage materials. If computer simulations enable the estimation of material properties prior to experiments, they will provide us with very effective tools for the development of new materials. We use molecular dynamics calculations to predict the melting points and latent heats of fusion, which are crucial thermal properties for evaluating the suitability of heat-storage materials. As the object of calculation, poly(vinyl alcohol) (PVA) was chosen, because polymer materials are effective in that they can be made to cover all temperature ranges by changing the molecular weight. The melting points were determined from the volume change, and the latent heats of fusion were determined from the internal energy. As for these calculations, it was ascertained that these thermal properties were suitable values in comparison with the results of actual calorimetry. From the comparative calculation of the polymer consistent force field (PCFF) and optimized potentials for liquid simulations (OPLS) force field, it was shown that the intermolecular potential could be simplified. Moreover, the stability of the structural isomer of PVA and the state of the hydrogen bond were evaluated, because a strong intermolecular bond leads to structural stability and a high melting temperature.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2004-08-15

著者

• Yoshii Noriyuki

  Research Center For Computational Science And Institute For Molecular Science Okazaki National Resea

• Tsuchiya Yooko

  Energy Mechanical Engineering Department Yokosuka Research Laboratory Central Research Institute Of

• Iwatsubo Tetsushiro

  Energy & Mechanical Engineering Department, Yokosuka Research Laboratory, Central Research Institute of Electric Power Industry, Yokosuka Laboratory, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196, Japan

• Tsuchiya Yooko

  Energy & Mechanical Engineering Department, Yokosuka Research Laboratory, Central Research Institute of Electric Power Industry, Yokosuka Laboratory, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196, Japan

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• Prediction of Thermal Properties and Effect of OH Substituent for Poly(vinyl alcohol)s by Molecular Dynamics Calculations

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