均匀电场对冰晶结构及生长的影响

doi:10.3866/PKU.WHXB201405095

Abstract

Abstract:

Homogeneous crystallization of supercooled water under electric field with strength ranging from 4.0 to 40.0 V·nm^-1 was investigated by using molecular simulation technique. The liquid-solid transition was successfully obtained based on ice component analysis using the CHILL algorithm. The analysis suggested that the produced crystalline was cubic ice dominant. The influence of the field strength on the structure and the growth rate of the ice was studied. The results revealed that the presence of an electric field drove the system to crystallize rapidly into dense and distorted cubic ice. The density of the crystals increased as a function of the field strength, from 0.98 to 1.08 g·cm^-3. The growth rate of the ice nucleus increased along with the field strength according to the characteristic time derived from the Avrami equation which ranged from 0.254 to 5.513 ns. This type of acceleration can be partially attributed to the enhancement of the rotational dynamics of the water molecules. Moreover, by monitoring the formation history of the cubic ice, we found that the defective ice acted as a transition state linking the liquid water and the cubic ice.

Key words: Molecular dynamics simulation, Homogeneous electric field, Ice crystal structure, Growth rate of ice crystal, Defective ice molecule

MSC2000:

O643

ZHANG Xiang-Xiong, CHEN Min. Influence of Homogeneous Electric Field on the Structure and Growth of Ice[J].Acta Phys. -Chim. Sin., 2014, 30(7): 1208-1214.

References

(1) Sassen, K.; Liou, K. N.; Kinne, S.; Griffin, M. Science 1985, 227 (4685), 411. doi: 10.1126/science.227.4685.411
(2) Sun,W.; Xu, X. B.; Zhang, H.; Xu, C. X. Cryobiology 2008, 56 (1), 93. doi: 10.1016/j.cryobiol.2007.10.173
(3) Petersen, A.; Schneider, H.; Rau, G.; Glasmacher, B. Cryobiology 2006, 53 (2), 248. doi: 10.1016/j.cryobiol.2006.06.005
(4) Orlowska, M.; Havet, M.; Le-Bail, A. Food Res. Int. 2009, 42 (7), 879. doi: 10.1016/j.foodres.2009.03.015
(5) Wilen, L. Science 1993, 259 (5100), 1469. doi: 10.1126/science.259.5100.1469-a
(6) Laforte, J. L.;Allaire, M.A.; Laflamme, J. Atmos. Res. 1998, 46 (1-2), 143. doi: 10.1016/S0169-8095(97)00057-4
(7) Sun,W.; Zhong, C.; Huang, S. Y. Mol. Simul. 2005, 31 (8), 555. doi: 10.1080/0892702500138483
(8) Svishchev, I. M.; Kusalik, P. G. Phys. Rev. B 1996, 53 (14), 8815. doi: 10.1103/PhysRevB.53.R8815
(9) Svishchev, I. M.; Kusalik, P. G. J. Am. Chem. Soc. 1996, 118 (3), 649. doi: 10.1021/ja951624l
(10) Svishchev, I. M.; Kusalik, P. G. Phys. Rev. Lett. 1994, 73 (7), 975. doi: 10.1103/PhysRevLett.73.975
(11) Svishchev, I. M.; Kusalik, P. G. Chem. Phys. Lett. 1995, 239 (4-6), 349. doi: 10.1016/0009-2614(95)00464-F
(12) Zangi, R. J. Phys.: Condes. Matter 2004, 16 (45), S5371. doi: 10.1088/0953-8984/16/45/005
(13) Suresh, S. J. J. Chem. Phys. 2007, 126 (20), 204705. doi: 10.1063/1.2722745
(14) Jung, D. H.; Yang, J. H.; Jhon, M. S. Chem. Phys. 1999, 244 (2-3), 331. doi: 10.1016/S0301-0104(99)00119-6
(15) Bartlett, J. T.; van den Heuval, A. P.; Mason, B. J. Z. Angew. Math. Phys. 1963, 14 (5), 599. doi: 10.1007/BF01601267
(16) Latham, J.; Saunders, C. P. R. Q. J. R. Meteorol. Soc. 1970, 96 (408), 257. doi: 10.1002/qj.49709640808
(17) Libbrecht, K. G.; Tanusheva, V. M. Phys. Rev. Lett. 1998, 81 (1), 176. doi: 10.1103/PhysRevLett.81.176
(18) Libbrecht, K. G.; Crosby, T.; Swanson, M. J. Cryst. Growth 2002, 240 (1), 241. doi: 10.1016/S0022-0248(01)02089-9
(19) Hu, H.; Hou, H.;Wang, B. J. Phys. Chem. C 2012, 116 (37), 19773. doi: 10.1021/jp304266d
(20) Moore, E. B.; de la Llave, E.;Welke, K.; Scherlis, D.A.; Molinero, V. Phys. Chem. Chem. Phys. 2010, 12 (16), 4124. doi: 10.1039/b919724a
(21) Maerzke, K. A.; Siepmann, J. I. J. Phys. Chem. B 2010, 114 (12), 4261. doi: 10.1021/jp9101477
(22) Bratko, D.; Daub, C. D.; Leung, K.; Luzar, A. J. Am. Chem. Soc. 2007, 129 (9), 2504. doi: 10.1021/ja0659370
(23) Ge, Z. P.; Shi, Y. C.; Li, X. Y. Acta Phys. -Chim. Sin. 2013, 29 (8), 1655. [葛振朋, 石彦超, 李晓毅. 物理化学学报, 2013, 29 (8), 1655.] doi: 10.3866/PKU.WHXB201305222
(24) Toney, M. F.; Howard, J. N.; Richer, J.; Borges, G. L.; Gordon, J. G.; Melroy, O. R.;Wiesler, D. G.; Yee, D.; Sorensen, L. B. Nature 1994, 368 (6470), 444. doi: 10.1038/368444a0
(25) Berendsen, H.; Grigera, J.; Straatsma, T. J. Phys. Chem. 1987, 91 (24), 6269. doi: 10.1021/j100308a038
(26) Fernandez, R. G.; Abascal, J. L. F.; Vega, C. J. Chem. Phys. 2006, 124 (14), 144506. doi: 10.1063/1.2183308
(27) Razul, M. S. G.; Kusalik, P. G. J. Chem. Phys. 2011, 134 (1), 014710. doi: 10.1063/1.3518984
(28) Vrbka, L.; Jungwirth, P. J. Mol. Liq. 2007, 134 (1-3), 64. doi: 10.1016/j.molliq.2006.12.011
(29) Jorgensen,W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R.W.; Klein, M. L. J. Chem. Phys. 1983, 79 (2), 926. doi: 10.1063/1.445869
(30) Vega, C.; McBride, C.; Sanz, E.; Abascal, J. L. F. Phys. Chem. Chem. Phys. 2005, 7 (7), 1450. doi: 10.1039/b418934e
(31) Abascal, J. L. F.; Sanz, E.; Fernandez, R. G.; Vega, C. J. Chem. Phys. 2005, 122 (23), 234511. doi: 10.1063/1.1931662
(32) Nada, H.; van der Eerden, J. J. Chem. Phys. 2003, 118 (16), 7401. doi: 10.1063/1.1562610
(33) Gavish, M.;Wang, J.; Eisenstein, M.; Lahav, M.; Leiserowitz, L. Science 1992, 256 (5058), 815. doi: 10.1126/science.1589763
(34) Gómez-Monivas, S.; Sáenz, J. J.; Calleja, M.; García, R. Phys. Rev. Lett. 2003, 91 (5), 056101. doi: 10.1103/PhysRevLett.91.056101
(35) Choi, Y. C.; Pak, C.; Kim, K. S. J. Chem. Phys. 2006, 124 (9), 094308. doi: 10.1063/1.2173259
(36) Plimpton, S. J. Comput. Phys. 1995, 117 (1), 1. doi: 10.1006/jcph.1995.1039
(37) Murdachaew, G.; Mundy, C. J.; Schenter, G. K.; Laino, T.; Hutter, J. J. Phys. Chem. A 2011, 115 (23), 6046. doi: 10.1021/jp110481m
(38) Yan, J.; Patey, G. N. J. Phys. Chem. Lett. 2011, 2 (20), 2555. doi: 10.1021/jz201113m
(39) Bernal, J. D.; Fowler, R. H. J. Chem. Phys. 1933, 1 (8), 515. doi: 10.1063/1.1749327
(40) Errington, J. R.; Debenedetti, P. G. Nature 2001, 409 (6818), 318. doi: 10.1038/35053024
(41) Moore, E. B.; Molinero, V. J. Chem. Phys. 2010, 132 (24), 244504. doi: 10.1063/1.3451112
(42) Kashchiev, D. Nucleation: Basic Theory with Applications, 1st ed.; Butterworth-Heinemann: Boston, 2000; pp 377-390.
(43) Vrbka, L.; Jungwirth, P. Phys. Rev. Lett. 2005, 95 (14), 148501. doi: 10.1103/PhysRevLett.95.148501
(44) Hu, X. H.; Elghobashi-Meinhardt, N.; Gembris, D.; Smith, J. C. J. Chem. Phys. 2011, 135, 134507. doi: 10.1063/1.3643077
(45) Ropp, J.; Lawrence, C.; Farrar, T. C.; Skinner, J. L. J. Am. Chem. Soc. 2001, 123 (33), 8047. doi: 10.1021/ja010312h
(46) Moore, E. B.; Molinero, V. Phys. Chem. Chem. Phys. 2011, 13 (44), 20008. doi: 10.1039/c1cp22022e

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Influence of Homogeneous Electric Field on the Structure and Growth of Ice

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