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Nanoparticle Solvation in Polymer–CO_2 Mixtures

Xu, Xiaofei and Cristancho, Diego E. and Costeux, Stéphane and Wang, Zhen-Gang (2014) Nanoparticle Solvation in Polymer–CO_2 Mixtures. Journal of Physical Chemistry B, 118 (28). pp. 8002-8007. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20140821-090639372

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Abstract

We study the solvation of a single nanoparticle in poly(methyl methacrylate)–CO_2 mixture at coexistence by using statistical classical density-functional theory. In the temperature range where there is triple-phase coexistence, the lowest solvation free energy occurs at the triple point pressure. Beyond the end point temperature of the triple line, and for particle radii less than a critical value, there is an optimal pressure in the solvation free energy, as a result of the competition between the creation of nanoparticle–fluid interface and the formation of cavity volume. The optimal pressure decreases with increasing nanoparticle radius or the strength of nanoparticle attraction with the fluid components. The critical radius can be estimated from the pressure dependence of the interfacial tension between the fluid and the particle in the limit of infinitely large particle size (i.e., planar wall).


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp501083fDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp501083fPublisherArticle
ORCID:
AuthorORCID
Wang, Zhen-Gang0000-0002-3361-6114
Alternate Title:Nanoparticle Solvation in Polymer–CO2 Mixtures
Additional Information:© 2014 American Chemical Society. Received: January 30, 2014; Revised: April 2, 2014; Published: April 3, 2014. 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 NSFMRI grant, Award No. CHE-1040558.
Funders:
Funding AgencyGrant Number
NSFCHE-1040558
Record Number:CaltechAUTHORS:20140821-090639372
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20140821-090639372
Official Citation:Nanoparticle Solvation in Polymer–CO2 Mixtures Xiaofei Xu, Diego E. Cristancho, Stéphane Costeux, and Zhen-Gang Wang The Journal of Physical Chemistry B 2014 118 (28), 8002-8007
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:48761
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:21 Aug 2014 21:32
Last Modified:05 Oct 2015 19:31

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