| Full text | |
| Author(s): |
Paschoal, Vitor Hugo
;
Ribeiro, Mauro C. C.
Total Authors: 2
|
| Document type: | Journal article |
| Source: | Journal of Chemical Physics; v. 161, n. 24, p. 10-pg., 2024-12-28. |
| Abstract | |
Molecular dynamics (MD) simulation is used to study the intermolecular dynamics in the THz frequency range of the ionic liquid 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide, [C(2)C(1)im][FSI]. Non-polarizable and polarizable models for classical MD simulation are compared using as quality criteria ab initio molecular dynamics (AIMD) and experimental data from far-infrared (FIR) spectroscopy and previously published data of inelastic x-ray scattering (IXS). According to data from IXS spectroscopy, incorporating polarization in the classical MD simulation has relatively little effect on the dispersion curve (excitation frequency vs wavevector) for longitudinal acoustic modes. When the AIMD simulation is used as a reference, the polarizable model leads the time correlation functions of velocity, mass, and charge currents to relax abnormally quickly. The charge current spectra from the AIMD simulation and the non-polarizable model agree with the experimental FIR spectrum, while the polarizable model gives an excessively broad band. When compared to the non-polarizable model, the polarizable model does improve the calculation of transport coefficients (diffusion coefficient, viscosity, and conductivity); however, it yields overdamped short-time collective dynamics. (AU) | |
| FAPESP's process: | 22/11983-4 - Spectroscopy signal enhancement: nanomaterials, theory, and computer simulation |
| Grantee: | Mauro Carlos Costa Ribeiro |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 19/00207-0 - Density functional theory applyed to vibrational dynamics of crystals of ionic systems. |
| Grantee: | Vitor Hugo Paschoal |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |