DOI: 10.1063/1.1371518. Molecular dynamics studies of supercooled ethanol

Molecular dynamics studies of supercooled ethanol

10.1063/1.1371518

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular dynamics simulations have been performed to get some insight into the dynamical properties of supercooled ethanol. The temperature dependence of translational and reorientational dynamics of the system has been analyzed. For all the correlators under study, a two-step relaxation behavior has been encountered. For short times, there is an initial Gaussian decay. For very long times, the relaxation shows a nonexponential dependence. For intermediate times and for temperatures close to a critical temperature, a nondiffusive regime appears (β relaxation). The predictions of the ideal version of the mode-coupling theory have been tested and a reasonable agreement has been found for the dynamics of the molecular centers-of-mass.

Bibliography

SesÃ©, G., & Palomar, R. (2001). Molecular dynamics studies of supercooled ethanol. The Journal of Chemical Physics, 114(22), 9975â9981.

Authors 2

G. Sesé (first)
R. Palomar (additional)

References 39 Referenced 8

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:31 p.m.)
Indexed	1 year, 6 months ago (Feb. 6, 2024, 2:05 a.m.)
Issued	24 years, 2 months ago (June 8, 2001)
Published	24 years, 2 months ago (June 8, 2001)
Published Print	24 years, 2 months ago (June 8, 2001)

Funders 0

None

BibTeX

@article{Ses__2001, title={Molecular dynamics studies of supercooled ethanol}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1371518}, DOI={10.1063/1.1371518}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sesé, G. and Palomar, R.}, year={2001}, month=jun, pages={9975–9981} }

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