Abstract
The problem of nucleation at chemical instabilities is investigated by means of microscopic computer simulation. The first-order transition of interest involves a new kind of nucleation arising from chemical transformations rather than physical forces. Here it is the chemical state of matter, and not matter itself, which is spatially localized to form the nucleus for transition between different chemical states. First, the concepts of chemical instability, nonequilibrium phase transition, and dissipative structure are reviewed briefly. Then recently developed methods of reactive molecular dynamics are used to study chemical nucleation in a simple model chemical reaction. Finally, the connection of these studies to nucleation and condensation processes involving physical and chemical interactions is explored.
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Invited contribution to the Proceedings of a Workshop onThermodynamics and Kinetics of Dust Formation in the Space Medium held at the Lunar and Planetary Institute, Houston, 6–8 September, 1978.
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Turner, J.S. Computer simulation of chemical nucleation. Astrophys Space Sci 65, 383–395 (1979). https://doi.org/10.1007/BF00648503
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DOI: https://doi.org/10.1007/BF00648503