The study on the dielectric properties of structural changes of surfactant aqueous solution by molecular dynamics simulation

X Chen and W Chen and XR Zhang and DJ Cheng and Y Ren, JOURNAL OF MOLECULAR LIQUIDS, 379, 121622 (2023).

DOI: 10.1016/j.molliq.2023.121622

Dielectric constant is an important physical and chemical property of liquid in regulating solute-solvent interaction and solvation microstructure. Herein this work deals with the procedure for calculating dielectric property based on the raw data of molecular dynamics (MD) simulation. The fluctuations of the dipole moment and current which are obtained from MD can be directly related to the frequency -dependent permittivity. In this article, we have taken the sodium dodecyl sulfate (SDS) aqueous micelle system containing free charges as an example, and the dielectric behavior of micellar systems with dif-ferent structures were studied. In the high frequency range, the response of positive and negative ions is shielded due to the intrinsic dipole moment polarization of the molecule. At low frequencies, the static dielectric constant can reveal the microstructral transformation of the micelles properly. Our results show that the dielectric constant is closely related to the atomic structure of the micelles, and the static dielectric constant could serve as an important method to determine the microscopic phase change process.(c) 2023 Elsevier B.V. All rights reserved.

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