Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

作者：Gao Weimin^*; Niu Haitao; Lin Tong; Wang Xungai; Kong Lingxue

来源：Journal of Chemical Physics, 2014, 140(4): 044501.

DOI：10.1063/1.4861893

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.

• 出版日期2014-1-28