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Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields
Zhi-qiang Du1, Cheng-long Chen
1Department of Chemistry, Zhejiang University, Hangzhou 310027, China. duzq@css.zju.edu.cn
Journal of Zhejiang University. Science
|March 27, 2003
Summary
Molecular dynamics simulations show electric fields alter 1,2-dichloroethane configurations. Strong direct current fields induce a complete trans-to-gauche form conversion, impacting molecular order and torsion angles.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Molecular Dynamics
Background:
- 1,2-dichloroethane (DCE) is a crucial industrial solvent.
- Understanding DCE behavior under external stimuli is vital for process optimization.
- Molecular configurations influence DCE's physical and chemical properties.
Purpose of the Study:
- To investigate the effects of various electric fields on liquid 1,2-dichloroethane.
- To determine how electric field type and strength influence molecular configuration populations.
- To analyze the impact of electric fields on order parameters and torsion angle correlations in DCE.
Main Methods:
- Molecular dynamics simulations were employed.
- Simulations included direct current (DC), alternating current (AC), and cosine electric fields.
- Applied field strengths up to 10^8 V/m and frequencies up to 10^12 Hz were used.
Main Results:
- Electric field type and strength significantly affect molecular configuration populations.
- A strong DC field induced a complete conversion from trans to gauche forms.
- Order parameter and torsion angle correlations were found to be dependent on field parameters.
Conclusions:
- External electric fields are effective in controlling the molecular conformation of 1,2-dichloroethane.
- The study provides insights into the electrodynamics of DCE, with potential applications in chemical processing.
- Maximum order parameter reached 0.6 under strong DC fields, indicating significant molecular alignment.
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