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Published July 17, 2014 | public
Journal Article

Nanoparticle Solvation in Polymer–CO_2 Mixtures


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).

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.

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