DOI: 10.1063/1.451426. Chemical reactions in liquids: Molecular dynamics simulation for sulfur

Chemical reactions in liquids: Molecular dynamics simulation for sulfur

10.1063/1.451426

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A combination of two-atom and three-atom interactions has been selected to represent the structural chemistry of sulfur. This model potential exhibits divalency (bond saturation) and leads to the known preference for Sn molecules to form puckered ring structures. Using this representation of the interactions, molecular dynamics calculations have been performed for 1000 sulfur atoms at the experimental liquid density. Short-range order has been calculated for the low-temperature liquid consisting of S8 cyclic molecules, and agrees qualitatively with the (imprecise) available measurements. At elevated temperatures the cyclic S8 molecules in the simulation begin to break open, and their subsequent chemical reactions yield primarily linear polymeric species. A metastable reaction intermediate in the polymerization process has been identified, a ‘‘tadpole’’ consisting of a diradical chain attached weakly to an S8 ring.

Bibliography

Stillinger, F. H., Weber, T. A., & LaViolette, R. A. (1986). Chemical reactions in liquids: Molecular dynamics simulation for sulfur. The Journal of Chemical Physics, 85(11), 6460â6469.

Authors 3

Frank H. Stillinger (first)
Thomas A. Weber (additional)
Randall A. LaViolette (additional)

References 32 Referenced 107

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:29 a.m.)
Indexed	3 weeks, 6 days ago (Aug. 7, 2025, 4:51 a.m.)
Issued	38 years, 9 months ago (Dec. 1, 1986)
Published	38 years, 9 months ago (Dec. 1, 1986)
Published Print	38 years, 9 months ago (Dec. 1, 1986)

Funders 0

None

BibTeX

@article{Stillinger_1986, title={Chemical reactions in liquids: Molecular dynamics simulation for sulfur}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451426}, DOI={10.1063/1.451426}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stillinger, Frank H. and Weber, Thomas A. and LaViolette, Randall A.}, year={1986}, month=dec, pages={6460–6469} }

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