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    PROCEEDINGS

    A Four-Site Water Model for Liquid and Supercooled Water Based on Machine Learning: TIP4P-BGWT

    Jian Wang1,*, Yonggang Zheng1, Hongwu Zhang1, Hongfei Ye1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.27, No.3, pp. 1-1, 2023, DOI:10.32604/icces.2023.09761

    Abstract Water is the most ubiquitous fluid in nature and widely exists in the micro/nanoconfinement of leafstalks, shale, bones, etc. The complex relation of the properties and behaviours of water to the temperature, pressure and confinement size enhances the difficulty in the accurate simulation, such as the supercooled state of pure water below the freezing point. As a powerful tool, molecular dynamics simulation is adequate for investigating the relevant properties and behaviours. However, accurately calculating the physical properties of liquid and supercooled water is quite challenging by molecular simulations owing to limited model parameters. Machine learning… More >

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