Kinetics in chemically reactive liquids

Frank H. Stillinger

Physica A: Statistical Mechanics and its Applications, 1986, vol. 140, issue 1, 142-149

Abstract: Atomic motions in condensed phases can usefully be described in terms of the geometry of the potential energy hypersurface in multidimensional configuration space. Discrete local minima in this hypersurface generate nonoverlapping basins which span the space. For systems which can undergo chemical reactions, the minima and their basins can be classified according to the numbers of reactant and product species present. Reaction rates are determined by passage over saddle-point regions between contiguous basins with different species populations. These principles are illustrated with molecular dynamics simulation results for molten sulfur, showing how the stable low-temperature medium of octameric rings (S8) polymerizes and degrades at elevated temperature.

Date: 1986
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:140:y:1986:i:1:p:142-149

DOI: 10.1016/0378-4371(86)90214-1

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