Xu, Xiaofei and Cristancho, Diego E. and Costeux, Stéphane and Wang, Zhen-Gang (2013) Discontinuous Bubble Nucleation Due to a Metastable Condensation Transition in Polymer-CO_2 Mixtures. Journal of Physical Chemistry Letters, 4 (10). pp. 1639-1643. ISSN 1948-7185. doi:10.1021/jz4005575. https://resolver.caltech.edu/CaltechAUTHORS:20130815-134341407
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Abstract
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.
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| 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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| Issue or Number: | 10 | |||||||||
| DOI: | 10.1021/jz4005575 | |||||||||
| Record Number: | CaltechAUTHORS:20130815-134341407 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20130815-134341407 | |||||||||
| Official Citation: | Discontinuous Bubble Nucleation Due to a Metastable Condensation Transition in Polymer–CO2 Mixtures Xiaofei Xu, Diego E. Cristancho, Stéphane Costeux, and Zhen-Gang Wang The Journal of Physical Chemistry Letters 2013 4 (10), 1639-1643 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 39954 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Tony Diaz | |||||||||
| Deposited On: | 16 Aug 2013 19:43 | |||||||||
| Last Modified: | 09 Nov 2021 23:48 |
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