应力和温度对过冷水结冰影响的分子动力学模拟

doi:10.7527/S1000-6893.2025.32342

Abstract

Abstract:

The physical process of supercooled large droplet impingement freezing is complex， involving the coupling of droplet impact dynamics and solidification process， among which the influence of temperature and stress on ice nucleus formation and growth has received widespread attention. The molecular dynamics simulation method is employed to establish homogeneous nucleation and heterogeneous nucleation models for the freezing problem of supercooled water at different temperatures， and the natural freezing and ice nucleation freezing processes are studied. First， the radial distribution function characteristics are analyzed after the freezing fraction reached 70%. It is preliminarily determined that when the radial distribution function of the research object is consistent with cubic ice and the deviations at the two peaks at 2.7×10^-10 m and 4.4×10^-10 m are less than 10% and 20% respectively， it can be used as a basis for judging the freezing phenomenon. Then， the critical number of ice nuclei for heterogeneous nucleation models at different temperatures is calculated， which is consistent with the critical number of cubic ice nuclei given by the classical nucleation theory at temperatures below 250 K. On this basis， load stress is introduced to study its influence on the icing process. The results of this paper show that under the action of different load， the strain rates promoting nucleation and growth of ice are different. The shear strain rate is 10⁷ - 10⁸ s^-1， and the triaxial compression strain rate is 10⁵ - 10⁶ s^-1. The nucleation process of ice is mainly due to the competition between the hindering effect caused by the increase of nucleation barrier and the promoting effect caused by the increase of self-diffusion rate， and the growth process of ice nuclei is mainly attributed to the promoting effect caused by the increase of self-diffusion rate.

Key words: supercooled water, ice, temperature, stress, molecular dynamics simulation

CLC Number:

V219

Ruiqi HAN, Fei XU, Cheng CHEN, Zhanpeng REN, Hui ZHANG. Molecular dynamics simulation of stress and temperature effects on supercooled water freezing[J]. Acta Aeronautica et Astronautica Sinica, 2026, 47(4): 232342.

Figures/Tables 17

Fig.1

Fig.2

Fig.3

Fig.4

Fig.5

Fig.6

Fig.7

Fig.8

Fig.9

Fig.10

Fig.11

Fig.12

Fig.13

Fig.14

Fig.15

Fig.16

Fig.17

References 58

[1]	WU Z L. Drop “impact” on an airfoil surface［J］. Advances in Colloid and Interface Science， 2018， 256： 23-47.
[2]	BELLOSTA T， BALDAN G， SIRIANNI G， et al. Lagrangian and Eulerian algorithms for water droplets in in-flight ice accretion［J］. Journal of Computational and Applied Mathematics， 2023， 429： 115230.
[3]	CHENG X， SUN T-P， GORDILLO L. Drop impact dynamics： impact force and stress distributions［J］. Annual Review of Fluid Mechanics， 2022， 54： 57-81.
[4]	SUN T P， ÁLVAREZ-NOVOA F， ANDRADE K， et al. Stress distribution and surface shock wave of drop impact［J］. Nature Communications， 2022， 13： 1703.
[5]	THANH-VINH N， MATSUMOTO K， SHIMOYAMA I. Pressure distribution on the contact area during the impact of a droplet on a textured surface［C］∥2016 IEEE 29th International Conference on Micro Electro Mechanical Systems （MEMS）. Piscataway： IEEE Press， 2016： 177-180.
[6]	PHILIPPI J， LAGRÉE P Y， ANTKOWIAK A. Drop impact on a solid surface： Short-time self-similarity［J］. Journal of Fluid Mechanics， 2016， 795： 96-135.
[7]	ZHANG C， LIU H. Effect of drop size on the impact thermodynamics for supercooled large droplet in aircraft icing［J］. Physics of Fluids， 2016， 28（6）： 062107.
[8]	YANG G M， GUO K H， LI N. Freezing mechanism of supercooled water droplet impinging on metal surfaces［J］. International Journal of Refrigeration， 2011， 34（8）： 2007-2017.
[9]	JIN Z Y， WANG Z N， SUI D Y， et al. The impact and freezing processes of a water droplet on different inclined cold surfaces［J］. International Journal of Heat and Mass Transfer， 2016， 97： 211-223.
[10]	FANG W Z， ZHU F Q， TAO W Q， et al. How different freezing morphologies of impacting droplets form［J］. Journal of Colloid and Interface Science， 2021， 584： 403-410.
[11]	WANG L P， KONG W L， WANG F X， et al. Effect of nucleation time on freezing morphology and type of a water droplet impacting onto cold substrate［J］. International Journal of Heat and Mass Transfer， 2019， 130： 831-842.
[12]	SUN M M， KONG W L， WANG F X， et al. Impact freezing modes of supercooled droplets determined by both nucleation and icing evolution［J］. International Journal of Heat and Mass Transfer， 2019， 142： 118431.
[13]	WANG L P， WANG F X， LU C L， et al. Nucleation in supercooled water triggered by mechanical impact： Experimental and theoretical analyses［J］. Journal of Energy Storage， 2022， 52： 104755.
[14]	GORDILLO L， SUN TP， CHENG X. Dynamics of drop impact on solid surfaces： evolution of impact force and self-similar spreading［J］. Journal of Fluid Mechanics， 2018， 840： 190-214.
[15]	KANT P， KOLDEWEIJ R B J， HARTH K， et al. Fast-freezing kinetics inside a droplet impacting on a cold surface［J］. Proceedings of the National Academy of Sciences of the United States of America， 2020， 117（6）： 2788-2794.
[16]	HU M， WANG F， TAO Q， et al. Frozen patterns of impacted droplets： From conical tips to toroidal shapes［J］. Physical Review Fluids， 2020， 5（8）： 081601.
[17]	THIÉVENAZ V， JOSSERAND C， SÉON T. Retraction and freezing of a water film on ice［J］. Physical Review Fluids， 2020， 5（4）： 041601.
[18]	ANGELL C A. Supercooled water［J］. Annual Review of Physical Chemistry， 1983， 34： 593-630.
[19]	HOLTEN V， LIMMER D T， MOLINERO V， et al. Nature of the anomalies in the supercooled liquid state of the mW model of water［J］. The Journal of Chemical Physics， 2013， 138（17）： 174501.
[20]	KALIKMANOV V I. Nucleation Theory［M］. Dordrecht： Springer Netherlands， 2013.
[21]	BAI G Y， GAO D， LIU Z， et al. Probing the critical nucleus size for ice formation with graphene oxide nanosheets［J］. Nature， 2019， 576（7787）： 437-441.
[22]	PEREYRA R G， SZLEIFER I， CARIGNANO M A. Temperature dependence of ice critical nucleus size［J］. The Journal of Chemical Physics， 2011， 135（3）： 034508.
[23]	PEREYRA R G， SEBASTIANELLI P， ÁVILA E E. Homogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulations［J］. Molecular Simulation， 2022， 48（12）： 1112-1121.
[24]	LIN M， XIONG Z W， CAO H S. Bridging classical nucleation theory and molecular dynamics simulation for homogeneous ice nucleation［J］. The Journal of Chemical Physics， 2024， 161（8）： 084504.
[25]	LUO S， WANG J， LI Z G. Homogeneous ice nucleation under shear［J］. The Journal of Physical Chemistry B， 2020， 124（18）： 3701-3708.
[26]	ESPINOSA J R， SORIA G D， RAMIREZ J， et al. Role of salt， pressure， and water activity on homogeneous ice nucleation［J］. The Journal of Physical Chemistry Letters， 2017， 8（18）： 4486-4491.
[27]	SORIA G D， ESPINOSA J R， RAMIREZ J， et al. A simulation study of homogeneous ice nucleation in supercooled salty water［J］. The Journal of Chemical Physics， 2018， 148（22）： 222811.
[28]	LUO S， LI C， LI F， et al. Ice crystallization in shear flows［J］. The Journal of Physical Chemistry C， 2019， 123（34）： 21042-21049.
[29]	RICHARD D， SPECK T. The role of shear in crystallization kinetics： From suppression to enhancement［J］. Scientific Reports， 2015， 5： 14610.
[30]	ICKES L， WELTI A， HOOSE C， et al. Classical nucleation theory of homogeneous freezing of water： thermodynamic and kinetic parameters［J］. Physical Chemistry Chemical Physics， 2015， 17（8）： 5514-5537.
[31]	THOMPSON A P， AKTULGA H M， BERGER R， et al. LAMMPS-A flexible simulation tool for particle-based materials modeling at the atomic， meso， and continuum scales［J］. Computer Physics Communications， 2022， 271： 108171.
[32]	FARMER T O， MARKVARDSEN A J， ROD T H， et al. Dynamical accuracy of water models on supercooling［J］. The Journal of Physical Chemistry Letters， 2020， 11（18）： 7469-7475.
[33]	DICK T J， MADURA J D. Annual reports in computational chemistry［M］. Pittsburgh： Elsevier， 2005： 59-74.
[34]	CHAN H， CHERUKARA M J， NARAYANAN B， et al. Machine learning coarse grained models for water［J］. Nature Communications， 2019， 10： 379.
[35]	HUJO W， SHADRACK JABES B， RANA V K， et al. The rise and fall of anomalies in tetrahedral liquids［J］. Journal of Statistical Physics， 2011， 145（2）： 293-312.
[36]	MOLINERO V， MOORE E B. Water modeled as an intermediate element between carbon and silicon［J］. The Journal of Physical Chemistry B， 2009， 113（13）： 4008-4016.
[37]	NGUYEN A H， MOLINERO V. Identification of clathrate hydrates， hexagonal ice， cubic ice， and liquid water in simulations： The CHILL+ algorithm［J］. The Journal of Physical Chemistry B， 2015， 119（29）： 9369-9376.
[38]	MOORE E B， MOLINERO V. Ice crystallization in water’s “no-man’s land”［J］. The Journal of Chemical Physics， 2010， 132（24）： 244504.
[39]	ALVAREZ F， ARBE A， COLMENERO J. Unraveling the coherent dynamic structure factor of liquid water at the mesoscale by molecular dynamics simulations［J］. The Journal of Chemical Physics， 2021， 155（24）： 244509.
[40]	SOUZA J B Jr， SCHLEDER G R， BETTINI J， et al. Pair distribution function obtained from electron diffraction： an advanced real-space structural characterization tool［J］. Matter， 2021， 4（2）： 441-460.
[41]	MARTYNA G J， TOBIAS D J， KLEIN M L. Constant pressure molecular dynamics algorithms［J］. The Journal of Chemical Physics， 1994， 101（5）： 4177-4189.
[42]	SOPER A K. Joint structure refinement of X-ray and neutron diffraction data on disordered materials［J］. Journal of Physics： Condensed Matter， 2007， 19（33）： 335206.
[43]	ANGELL C A. Amorphous water［J］. Annual Review of Physical Chemistry， 2004， 55： 559-583.
[44]	MOORE E B， MOLINER O V. Structural transformation in supercooled water controls the crystallization rate of ice［J］. Nature， 2011， 479（7374）： 506-508.
[45]	NARTEN A H， VENKATESH C G， RICE S A. Diffraction pattern and structure of amorphous solid water at 10 and 77 °K［J］. The Journal of Chemical Physics， 1976， 64（3）： 1106-1121.
[46]	MALKIN T L， MURRAY B J， SALZMANN C G， et al. Stacking disorder in ice I［J］. Physical Chemistry Chemical Physics， 2015， 17（1）： 60-76.
[47]	王瑞，任瑛，陈卫，等. 冰水界面动态结构的分子动力学模拟研究［J］. 化工学报， 2022， 73（3）： 1315-1323.
	WANG R， REN Y， CHEN W， et al. Molecular dynamics simulation on the dynamic structure of icing interface［J］. CIESC Journal， 2022， 73（3）： 1315-1323 （in Chinese）.
[48]	TANAKA H. Possible resolution of the Kauzmann paradox in supercooled liquids［J］. Physical Review E， Statistical， Nonlinear， and Soft Matter Physics， 2003， 68（1 Pt 1）： 011505.
[49]	ESPINOSA J R， SANZ E， VALERIANI C， et al. Homogeneous ice nucleation evaluated for several water models［J］. The Journal of Chemical Physics， 2014， 141（18）： 18C529.
[50]	LI M D， HUANG Y P， XIA Y J， et al. Effective nucleation size for ice crystallization［J］. Journal of Chemical Theory and Computation， 2025， 21（4）： 1990-1996.
[51]	European Union Aviation Safety Agency. Easy access rules for large aeroplanes： CS-25 ［S］. Cologne： European Union Aviation Safety Agency， 2023：1341-1351.
[52]	SHAH P， DRISCOLL M M. Drop impact dynamics of complex fluids： A review［J］. Soft Matter， 2024， 20（25）： 4839-4858.
[53]	GONZALEZ-AVILA S R， ZENG Q Y， OHL C D. Pressure and wall shear stress from high-speed droplet impact［J］. International Journal of Multiphase Flow， 2024， 181： 104981.
[54]	KE Q， GONG X T， LIAO S W， et al. Effects of thermostats/barostats on physical properties of liquids by molecular dynamics simulations［J］. Journal of Molecular Liquids， 2022， 365： 120116.
[55]	CHEN M B， SONG W J， LIN W Y， et al. Ice nucleation in supercooled water under shear［J］. Chemical Engineering Science， 2024， 300： 120674.
[56]	GOSWAMI A， DALAL I S， SINGH J K. Universal nucleation behavior of sheared systems［J］. Physical Review Letters， 2021， 126（19）： 195702.
[57]	ESPINOSA J R， ZARAGOZA A， ROSALES-PELAEZ P， et al. Interfacial free energy as the key to the pressure-induced deceleration of ice nucleation［J］. Physical Review Letters， 2016， 117（13）： 135702.
[58]	HARRIS K R， NEWITT P J. Self-diffusion of water at low temperatures and high pressure［J］. Journal of Chemical & Engineering Data， 1997， 42（2）： 346-348.

Molecular dynamics simulation of stress and temperature effects on supercooled water freezing

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 17

References 58

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Haifeng QI, Shinan CHANG, Zhanpeng REN, Yinglin YANG. Simulation of ice crystal parameters along path change based on path cooling method [J]. Acta Aeronautica et Astronautica Sinica, 2026, 47(4): 132227-132227.
[2]	Chunhao FAN, Junshan HU, Zhiyong YANG, Fusen HOU, Peilin CHEN, Wei TIAN. Effects of curing residual stress and deformation on tensile performance of CFRP single-sided patch-repaired titanium alloy damaged components [J]. Acta Aeronautica et Astronautica Sinica, 2026, 47(3): 431997-431997.
[3]	Lifei DONG, Zichen DENG, Chao LU, Wenze SHI, Pan HE, Weiwei CHEN. Optimal design and application of high-temperature laser coil-only Rayleigh wave EMAT [J]. Acta Aeronautica et Astronautica Sinica, 2026, 47(3): 431970-431970.
[4]	Li YU, Wenhao LI, Jian ZHANG, Zhuoran ZHANG, Yao SUN, Guangyuan HU. Temperature rise characteristics of oil-cooled doubly salient high-voltage DC generator for aircraft application under winding fault [J]. Acta Aeronautica et Astronautica Sinica, 2026, 47(1): 632094-632094.
[5]	Xinle LIU, Yanan JIANG, Rongti XIN, Qinghui LI, Jinsheng CAI. Anti-icing strategy of superhydrophobic electric thermal composite zoning [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(9): 130784-130784.
[6]	Baoshi YU, Yongjun LEI, Zhibin SHEN, Dapeng ZHANG. Review on analysis and control technology of curing residual stress in solid motor propellants [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(8): 31083-031083.
[7]	Guanwei YAO, Gaowen LIU, Yan CHEN, Xiaozhi KONG, Aqiang LIN. Forward design of high-performance turbine low-radius pre-swirl system [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(7): 130832-130832.
[8]	Feng LIU, Sen YANG, Zhenpeng WEI. Variable chord wing based on composite material elastic periodic structure and pre-stressed skin [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(7): 230966-230966.
[9]	Yunwen FENG, Da TENG, Cheng LU, Rui WANG, Junyu CHEN. Integrated mechanism and generative adversarial surrogate modeling for aircraft systems reliability evaluation [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(7): 230948-230948.
[10]	Zhenhua LIANG, Min TANG, Kan ZHENG, Wenhe LIAO. Fault diagnosis method of thruster of on-orbit service spacecraft based on relative position information [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(7): 230867-230867.
[11]	Zhuoran ZHANG, Jian ZHANG, Guangyuan HU, Han XUE, Hanqi LI, Li YU. Thermal management technologies of high-power-density high-efficiency electric machine systems for more electric aircraft [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(6): 531380-531380.
[12]	Yaoying ZENG, Running WANG, Jiaqi HOU, Yulei ZHANG, Jiaping ZHANG, Hejun LI. Research progress of C/C composites resistant to extreme ablation environments [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(6): 531927-531927.
[13]	Xian YI, Jinghao REN, Qingren LAI, Yu LIU, Qiang WANG. Icing characteristics of full-scale multi-element configurations of large aircraft: Computation and experiment [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(5): 531575-531575.
[14]	Kaishang LI, Haoqi FAN, Runzi WANG, Xiancheng ZHANG, Shantung TU. Life design method of high-temperature equipment based on dual-scale damage theory [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(5): 531706-531706.
[15]	Yuqian ZHANG, Yongge LI, Xiaochuan LIU, Yong XU. Digital-twin-driven reliability domain analysis for aircraft landing gear systems [J]. Acta Aeronautica et Astronautica Sinica, 2025, 46(24): 632256-632256.