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Published May 16, 2013 | Supplemental Material
Journal Article Open

Discontinuous Bubble Nucleation Due to a Metastable Condensation Transition in Polymer-CO_2 Mixtures


We combine a newly developed density-functional theory with the string method to calculate the minimum free energy path of bubble nucleation in compressible polymer–CO_2 mixtures. Nucleation is initiated by saturating the polymer liquid with high pressure CO_2 and subsequently reducing the pressure to ambient condition. Below a critical temperature, we find that there is a discontinuous drop in the nucleation barrier with increased initial CO_2 pressure, as a result of an underlying metastable transition from a CO_2-rich-vapor phase to a CO_2-rich-liquid phase. This phenomenon is different from previously proposed nucleation mechanisms involving metastable transitions.

Additional Information

© 2013 American Chemical Society. Received: March 11, 2013; Accepted: April 26, 2013; Published: April 26, 2013. 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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