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Liquid Structure of 1-Propanol by Molecular Dynamics Simulations and X-Ray Scattering |
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| Authors: | Isao Akiyama Masaya Ogawa Keiichi Takase Toshiyuki Takamuku Toshio Yamaguchi Norikazu Ohtori |
| Institution: | 1. Graduate School of Science and Technology, Niigata University, Niigata, 950-2181, Japan 2. Department of Chemistry and Applied Chemistry, Faculty of Science and Engineering, Saga University, Saga, 840-8502, Japan 3. Department of Chemistry, Faculty of Science, Fukuoka University, Fukuoka, 814-0180, Japan |
| Abstract: | Molecular dynamics (MD) simulations and X-ray scattering experiments have been carried out on liquid 1-propanol. The radial distribution functions obtained from these two methods were in good agreement with each other. On the basis of the hydrogen-bond number and the angular correlation functions of the four sequentially hydrogen-bonded O atoms derived from the MD calculation, it was found that the hydrogen-bonded O atoms preferentially form a planar zigzag chain structure, but that the plane undulates like a wave. |
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