Dielectric properties of N,N-dimethylformamide aqueous solutions in external electromagnetic fields by molecular dynamics simulation

LiJun Yang; KaMa Huang; XiaoQing Yang

doi:10.1021/jp909802c

Dielectric properties of N,N-dimethylformamide aqueous solutions in external electromagnetic fields by molecular dynamics simulation

J Phys Chem A. 2010 Jan 21;114(2):1185-90. doi: 10.1021/jp909802c.

Authors

LiJun Yang¹, KaMa Huang, XiaoQing Yang

Affiliation

¹ College of Electronics and Information Engineering, Sichuan University, Chengdu, 610064, PR China.

PMID: 20000563
DOI: 10.1021/jp909802c

Abstract

Nonequilibrium molecular dynamics (NMD) simulations of the N, N-dimethylformamide (DMF) aqueous solution have been performed in the canonical ensemble (NVT) in both the absence and presence of external electromagnetic (E/M) field, using the SPC/E model for water and the optimized potentials for liquid simulations-all atom (OPLS-AA) model for DMF. The electromagnetic wave propagates in the z-axis direction with a frequency of 10 GHz, and the intensity of the electromagnetic field in the range 0 to 3 x 10(9) V/m is assumed in the simulation. The results indicate that as the intensity of the electromagnetic field increased, the dipole alignment of the DMF aqueous solution molecules became more pronounced and the molecular polarizability gradually increased. In addition, the hydration number and the static dielectric constant of DMF aqueous solutions decreased as the intensity of the electromagnetic field increased.