The molecular-level relationship between the properties of liquid water molecules and orientational order |
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| Affiliation: | 1. Institute of Life Science and Biotechnology, Yonsei University, 134 Sinchon-dong, Seodaemun-gu, Seoul 120-749, South Korea;2. Department of Biotechnology, Yonsei University, Seoul 120-749, South Korea;3. Bioinformatics and Molecular Design Research Center, B138A, Yonsei Engineering Research Complex, Yonsei University, Seoul 120-749, South Korea;4. Department of Chemistry, Korea Advanced Institute of Science and Technology, 373-1 Kusung-dong Yusung-gu, Taejon 305-701, South Korea;1. Malaviya National Institute of Technology, Jaipur 302017, India;2. Concrete Technology Unit, University of Dundee, United Kingdom;1. Institute for Climate and Atmospheric Science, School of Earth and Environment, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK;2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK;1. Structural Dynamics, Sandia National Laboratories, Albuquerque, NM, 87123, USA;2. LGM Consultants Engineering Services, Tarrytown, NY, 10591, USA;3. Department of Civil, Construction, and Environmental Engineering, Campus Box 7908, North Carolina State University, Raleigh, NC, 27695, USA;4. CSIRO Energy, Ian Wark Laboratory, Bayview Avenue, Clayton, Victoria, 3169, Australia;5. Australian Resources Research Centre, 26 Dick Perry Avenue, Kensington, Western Australia, 6151, Australia;6. Department of Chemical and Biomolecular Engineering, Chemical Engineering #1, University of Melbourne, Parkville, Victoria, 3010, Australia;1. Institute of Veterinary Physiology, Freie Universität Berlin, D-14163 Berlin, Germany;2. Department of Animal Nutrition, West Bengal University of Animal and Fishery Sciences, 700037 Kolkata, India;3. PerformaNat GmbH, D-14163 Berlin, Germany;1. Kobe University, Graduate School of Agricultural Science, Biomeasurement Technology Laboratory, 1-1 Rokkodai, Nada-ku, Kobe 657-8501, Japan;2. Corvinus University of Budapest, Faculty of Food Science, Department of Physics and Control, 14-16 Somlói str., Budapest 1118, Hungary;3. Kaposvár University, Faculty of Agricultural and Environmental Sciences, Institute of Food and Agricultural Product Qualification, 40 Guba Sándor str., Kaposvár 7400, Hungary;4. Shigeoka, Ltd., 898 Konono, Hashimoto, Wakayama 648-0086, Japan |
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| Abstract: | The relationship between the orientational (tetrahedral) order (q) of an individual liquid water molecule and its various properties such as Voronoi volume, potential energy, kinetic energy, and nearest neighbors was thoroughly examined using molecular dynamics simulations of TIP5P model at 278, 298, and 318 K. By constructing Voronoi polyhedra (VP), we found that the average volume of water molecules classified according to q decreased monotonically as q increased, while the surface of VP increased in the range of high q. Kinetic energy was almost invariant but potential energy decreased monotonously as q increased. The volumes of molecules having a very large q increased as temperature decreased, implying a possible density maximum phenomena. Using time correlation functions, it was shown that total energy rather than potential energy was a more significant factor in the determination of the orientational order. With varying temperature, the relation between the properties of central molecules and those of nearest neighbor molecules were investigated. It required a very systematic cooperative motion to obtain LDL (low-density liquid) formed by ordering. It was supposed that density maximum phenomena should be accomplished by the growth of LDL and HDL (high-density liquid) of low quality with a consistent population of HDL and a drop of LDL of high quality as temperature lowered. |
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