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Dielectric relaxations of molten acetamide: dependence on the model interaction potentials and the effects of system size.
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- معلومة اضافية
- نبذة مختصرة :
Molecular dynamics simulations of dielectric relaxations (DRs) in neat molten acetamide (CH3CONH2) at ~358 K have been carried out by employing two different versions of the OPLS force field parameters, namely, the OPLS-UA (united-atom) and the OPLS-AA (all-atom) model interactions. Three systems consisting of 250, 500, and 1000 molecules have been studied to examine the impact of system size on the simulated dielectric properties. A comparison between our simulation predictions and the experimental DR data in the MHz-GHz frequency regime reveals that the OPLS-UA interaction parameters better reproduce the experimental static dielectric constant, whereas the OPLS-AA interaction describes well the measured DR time constants. Moreover, a weak system size dependence has been observed. A Cole-Cole plot of the simulated and experimental dielectric spectra reveal non-Debye nature of liquid acetamide and corroborates well with the earlier observation on the collective single-particle reorientational relaxation of liquid acetamide. The simulated single dipole reorientation dynamics also reflects this weak non-Debye nature and reveals its contribution to the collective polarization relaxation. Simulation results obtained here set the right ground for investigating the colossal dielectric constant (~106) of ionic acetamide deep eutectics reported earlier via DR measurements in the KHz-MHz regime. [ABSTRACT FROM AUTHOR]
- نبذة مختصرة :
Copyright of Journal of Chemical Sciences is the property of Springer Nature and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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