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Published October 2012 | public
Book Section - Chapter

Jump Enhancement of Nucleation in Polymer and Carbon Dioxide Mixtures by Metastable Phase Transition


We combine a newly developed density-functional theory with string method to calculate minimum free energy path of bubble nucleation in compressible poly(methyl methacrylate)-CO_2 mixtures. As increasing initial pressure in the vicinity of a metstable phase transition, the terminal nucleated state jumps from the branch of CO_2- rich-vapor phase to the branch of CO_2 -rich-liquid phase with a jump reduction for free energy barrier and radius of critical nucleus. This result suggests that the nucleation rate is enhanced as a jump discontinuous function of the initial pressure around the boundary of metastable phase transition.

Additional Information

© 2012 AIChE. The Dow Chemical Company is acknowledged for funding and for permission to publish the results. The computing facility on which the calculations were performed is supported by an NSF-MRI grant, Award No. CHE-1040558.

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August 19, 2023
October 23, 2023