DOI: 10.1063/1.465094. Isomerization reaction dynamics and equilibrium at the liquid–vapor interface of water. A molecular-dynamics study

Isomerization reaction dynamics and equilibrium at the liquid–vapor interface of water. A molecular-dynamics study

10.1063/1.465094

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The gauche–trans isomerization reaction of 1,2-dichloroethane at the liquid–vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non–Rice–Ramsperger–Kassel–Marcus behavior due to the weak solvent–solute coupling at the water liquid–vapor interface.

Bibliography

Benjamin, I., & Pohorille, A. (1993). Isomerization reaction dynamics and equilibrium at the liquidâvapor interface of water. A molecular-dynamics study. The Journal of Chemical Physics, 98(1), 236â242.

Authors 2

Ilan Benjamin (first)
Andrew Pohorille (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 12:37 a.m.)
Indexed	1 year, 3 months ago (May 20, 2024, 5:06 a.m.)
Issued	32 years, 7 months ago (Jan. 1, 1993)
Published	32 years, 7 months ago (Jan. 1, 1993)
Published Print	32 years, 7 months ago (Jan. 1, 1993)

Funders 0

None

BibTeX

@article{Benjamin_1993, title={Isomerization reaction dynamics and equilibrium at the liquid–vapor interface of water. A molecular-dynamics study}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465094}, DOI={10.1063/1.465094}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Benjamin, Ilan and Pohorille, Andrew}, year={1993}, month=jan, pages={236–242} }

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