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Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing

Author

Listed:
  • Masakazu Matsumoto

    (Nagoya University)

  • Shinji Saito

    (Nagoya University)

  • Iwao Ohmine

    (Nagoya University)

Abstract

Upon cooling, water freezes to ice. This familiar phase transition occurs widely in nature, yet unlike the freezing of simple liquids1,2,3, it has never been successfully simulated on a computer. The difficulty lies with the fact that hydrogen bonding between individual water molecules yields a disordered three-dimensional hydrogen-bond network whose rugged and complex global potential energy surface4,5,6 permits a large number of possible network configurations. As a result, it is very challenging to reproduce the freezing of ‘real’ water into a solid with a unique crystalline structure. For systems with a limited number of possible disordered hydrogen-bond network structures, such as confined water, it is relatively easy to locate a pathway from a liquid state to a crystalline structure7,8,9. For pure and spatially unconfined water, however, molecular dynamics simulations of freezing are severely hampered by the large number of possible network configurations that exist. Here we present a molecular dynamics trajectory that captures the molecular processes involved in the freezing of pure water. We find that ice nucleation occurs once a sufficient number of relatively long-lived hydrogen bonds develop spontaneously at the same location to form a fairly compact initial nucleus. The initial nucleus then slowly changes shape and size until it reaches a stage that allows rapid expansion, resulting in crystallization of the entire system.

Suggested Citation

  • Masakazu Matsumoto & Shinji Saito & Iwao Ohmine, 2002. "Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing," Nature, Nature, vol. 416(6879), pages 409-413, March.
  • Handle: RePEc:nat:nature:v:416:y:2002:i:6879:d:10.1038_416409a
    DOI: 10.1038/416409a
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    Cited by:

    1. Wei Wang & Shan Chen & Xuelong Liao & Rong Huang & Fengmei Wang & Jialei Chen & Yaxin Wang & Fei Wang & Huan Wang, 2023. "Regulating interfacial reaction through electrolyte chemistry enables gradient interphase for low-temperature zinc metal batteries," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    2. Stanley, H.Eugene & Buldyrev, Sergey V. & Giovambattista, Nicolas, 2004. "Static heterogeneities in liquid water," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 342(1), pages 40-47.
    3. Hamed Almohammadi & Sandra Martinek & Ye Yuan & Peter Fischer & Raffaele Mezzenga, 2023. "Disentangling kinetics from thermodynamics in heterogeneous colloidal systems," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    4. Shuaihua Wang & Yuchen Li & Mao Yu & Qikai Li & Huan Li & Yupeng Wang & Jiajia Zhang & Kang Zhu & Weishu Liu, 2024. "High-performance cryo-temperature ionic thermoelectric liquid cell developed through a eutectic solvent strategy," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    5. Fuqiang Chu & Shuxin Li & Canjun Zhao & Yanhui Feng & Yukai Lin & Xiaomin Wu & Xiao Yan & Nenad Miljkovic, 2024. "Interfacial ice sprouting during salty water droplet freezing," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
    6. Cheolhee Yang & Marjorie Ladd-Parada & Kyeongmin Nam & Sangmin Jeong & Seonju You & Alexander Späh & Harshad Pathak & Tobias Eklund & Thomas J. Lane & Jae Hyuk Lee & Intae Eom & Minseok Kim & Katrin A, 2023. "Melting domain size and recrystallization dynamics of ice revealed by time-resolved x-ray scattering," Nature Communications, Nature, vol. 14(1), pages 1-7, December.

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