Molecular dynamics simulation of liquid water under the influence of an external electric field

Molecular Simulation

Volumn 31, Issue 8, 2005, Pages 555-559

  Wei, S ^a,b   Zhong, C ^b   Su Yi, H ^a  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b WUHAN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

External electric field; Liquid water; Molecular dynamics; Molecular simulation

Indexed keywords

ANISOTROPY; BOUNDARY CONDITIONS; COMPUTER SIMULATION; DIFFUSION; ELECTRIC FIELDS; FREEZING; HYDROGEN BONDS; ICE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS;

EXTERNAL ELECTRIC FIELD; LIQUID WATER; MOLECULAR SIMULATION; SIMPLE POINT CHARGE (SPC) MODEL;

WATER;

EID: 23744447542     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/0892702500138483     Document Type: Article

References (21)

1. A. Geiger, EH. Stillinger, A. Rahman. Aspects of the percolation process for hydrogen-bond networks in water. J. Chem. Phys., 70, 4185 (1979).
2. 2O at low temperatures: Tests of a percolation model. J. Chem. Phys., 73, 3404 (1980).
3. A. Chandra, S. Chowdhuri. Effects of hydrogen-bond environment on single particle and pair dynamics in liquid water. Proc. Indian Acad. Sci. (Chem. Sci.), 113, 591 (2001).
4. A. Luzar, D. Chandler. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations. J. Chem. Phys., 98, 8160 (1993).
5. F. Sciortino, A. Geiger, H.E. Stanley. Network defects and molecular mobility in liquid water. J. Chem. Phys., 96, 3857 (1992).
6. P.A. Netz, F.W. Starr, H.E. Stanley, M.C. Barbosa. Static and dynamic properties of stretched water. J. Chem. Phys., 115, 344 (2001).
7. P.A. Netz, F.W. Starr, M.C. Barbosa, H.E. Stanley. Relation between structural and dynamical anomalies in supercooled water. Physica A, 314, 470 (2002).
8. F. Sciortino, L. Fabbian, S.H. Chen, P. Tartaglia. Supercooled water and the kinetic glass transition. 2. Collective dynamics. Phys. Rev. E, 56, 5397 (1997).
9. R. Guidelli. Electrified interfaces in physics. Chemistry and Biology, Kluwer Academic, Dordrecht (1992).
10. - at the charged water-platinum interface. J. Chem. Phys., 98, 2283 (1993).
11. S.H. Lee, J.C. Rasaiah. Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25°C. J. Chem. Phys., 101, 6964 (1994).
12. S.B. Zhu, J.B. Zhu, G.W. Robinson. Molecular dynamics study of liquid water in strong laser fields. Phys. Rev. A, 44, 2602 (1991).
13. I.M. Svishchev, P.G. Kusalik. Electrofreezing of liquid water: microscopic insights. J. Am. Chem. Soc., 118, 649 (1996).
14. D.H. Jung, J.H. Yang, M.S. Jhon. The effect of an external electric field on the structure of liquid water using molecular dynamics simulations. Chem. Phys., 244, 331 (1999).
15. Y.W. Tang, K.Y. Chan, I. Szalai. Structural and transport properties of an SPC/E electrolyte in a nanopore. J. Phys. Chem. B, 108, 18204 (2004).
16. Y.W. Tang, I. Szalai, K.Y. Chan. Non-equilibrium molecular dynamics simulation study of the frequency dependent conductivity of a primitive model electrolyte in a nanopore. Mol. Phys., 100, 1497 (2002).
17. Y.W. Tang, I. Szalai, K.Y. Chan. Diffusivity and conductivity of a solvent primitive model electrolyte in a nanopore by equilibrium and nonequilibrium molecular dynamics simulations. J. Phys. Chem. A, 105, 9616 (2001).
18. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren. Interaction models for water in relation to protein hydration. Intermolecular Forces, Riedel, Dordrecht (1981).
19. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren, A. Dinola, J.R. Haak. Molecular dynamics with coupling to an external bath. J. Chem. Phys., 81, 3684 (1984).
20. M.P. Allen, D.J. Tildesley. Computer Simulation of Liquids, Oxford University Press, Oxford (1987).
21. M. Kiselev, K. Heinzinger. Molecular dynamics simulation of a chloride ion in water under the influence of an external electric field. J. Chem. Phys., 105, 650 (1996).