Full Text:   <2430>

CLC number: O6-39

On-line Access: 

Received: 2001-12-07

Revision Accepted: 2002-06-30

Crosschecked: 0000-00-00

Cited: 0

Clicked: 5292

Citations:  Bibtex RefMan EndNote GB/T7714

-   Go to

Article info.
Open peer comments

Journal of Zhejiang University SCIENCE A 2003 Vol.4 No.1 P.69-75

http://doi.org/10.1631/jzus.2003.0069


Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields


Author(s):  DU Zhi-qiang, CHEN Cheng-long

Affiliation(s):  Department of Chemistry, Zhejiang University, Hangzhou 310027, China; more

Corresponding email(s):   duzq@css.zju.edu.cn

Key Words:  Molecular dynamics, Simulation, External electric field, Liquid 1, 2-dichloroethane


Share this article to: More

DU Zhi-qiang, CHEN Cheng-long. Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields[J]. Journal of Zhejiang University Science A, 2003, 4(1): 69-75.

@article{title="Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields",
author="DU Zhi-qiang, CHEN Cheng-long",
journal="Journal of Zhejiang University Science A",
volume="4",
number="1",
pages="69-75",
year="2003",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2003.0069"
}

%0 Journal Article
%T Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields
%A DU Zhi-qiang
%A CHEN Cheng-long
%J Journal of Zhejiang University SCIENCE A
%V 4
%N 1
%P 69-75
%@ 1869-1951
%D 2003
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2003.0069

TY - JOUR
T1 - Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields
A1 - DU Zhi-qiang
A1 - CHEN Cheng-long
J0 - Journal of Zhejiang University Science A
VL - 4
IS - 1
SP - 69
EP - 75
%@ 1869-1951
Y1 - 2003
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2003.0069


Abstract: 
molecular dynamics simulation was carried out to study the behavior of liquid 1,2-dichloroethane molecules under external electric fields including direct current field, alternating current field and positive-half-period cosin field. The maximum applied field strength was 108 V/m, the maximum frequency of the alternating current field and that of the positive-half-period cosine field was 1012 Hz. The simulation revealed that the field type and field strength act on the population of the molecular configuration. In the strong direct current field, all trans forms converted completely into gauche forms. Order parameter and the correlation of the system torsion angle were also investigated. The results suggested that these two dynamical parameters depended also on the field type and the field strength. The maximum of order parameter was found to be at 0.6 in the strong direct current field.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

Reference

[1]Anderson, H. C.,1983. Rattle: a "velocity" version of the shake algorithm for molecular dynamics calculations. J. Comp. Phys.,52: 24-34.

[2]Bohm, H.J., Lynden-Bell, R.M., Madden,P.A. and McDonald, I. R.,1984. Molecular motion in a model of liquid acetonitrile. Molecular Physics, 51(3): 761-777.

[3]Clark, M., Cramer. III, R. D. and Van Opdenbosch, N.,1989. Validation of the general purpose Tripos 5.2 force field. J. Comp. Chem. 10(8): 982-1012.

[4]Green, M. E. and Lu, J.,1997, Simulation of water in a small pore: effect of electric and density. J. Phys. Chem. B, 101:6512-6524.

[5]Jorgensen, W. L., Binning, R. C. Jr. and Bigot, B., 1981, Structures and property of organic liquids: n-Butane and 1,2-dichloroethane and their conformational equilibrium. J. Am. Chem. Soc.,103(15): 4393-4399.

[6]Kiselev, M. and Heinzinger, K., 1996. Molecular dynamics simulation of a chloride ion in water under the influence of an external electric field. J. Chem. Phys., 105(2): 650-657.

[7]Millot, C. and Rivail, J. L., 1992. Molecular dynamics simulation of the TIPS model of 1,2-dichloroethane in the liquid phase. Mol. Phys., 77(1): 157-175.

[8]Tsuzuki, S., Uchimaru, T., Mikami, M., Tanabe, K., Sako, T., Kuwajima, S., 1996. Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations. Chemical Physics Letters,255:347-349.

[9]Xia, X.F. and Berkowitz, M. L.,1995. Electric-field induced restructuring of water at a platinum-water interface: A molecular dynamics computer simulation. Phys. Rev. Lett., 74(16): 3193-3196.

Open peer comments: Debate/Discuss/Question/Opinion

<1>

Please provide your name, email address and a comment





Journal of Zhejiang University-SCIENCE, 38 Zheda Road, Hangzhou 310027, China
Tel: +86-571-87952783; E-mail: cjzhang@zju.edu.cn
Copyright © 2000 - 2024 Journal of Zhejiang University-SCIENCE