| Chemistry & Chemical Engineering |
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| Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields |
| DU Zhi-qiang, CHEN Cheng-long |
| Department of Chemistry, Zhejiang University, Hangzhou 310027, China; Department of Chemistry, National Sun Yat-Sen University,Kaohsiung 80424, Taiwan, China |
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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.
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Received: 07 December 2001
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