Integral Equation Study of Particle Confinement Effects in a Polymer/Particle Mixture
| Autor: | Naida Lacevic, Yurij V. Kalyuzhnyi, Douglas Henderson, Andrij Trokhymchuk, Richard H. Gee |
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| Rok vydání: | 2007 |
| Předmět: |
Materials science
Intermolecular force Radial distribution function Integral equation Molecular physics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Condensed Matter::Soft Condensed Matter Spherical geometry General Energy Derjaguin approximation Intramolecular force Atom Particle Statistical physics Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry C. 111:15625-15633 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp073582g |
| Popis: | A product−reactant Ornstein−Zernike (PROZA) extension of the Wertheim's multidensity integral equation theory techniques is applied to evaluate the structuring of the PDMS polymer melt in the bulk and in the presence of a single and a pair of silica surfaces. By comparing with simulation data, we find that the PROZA theory is not very accurate in reproducing the details of the total (the sum of intramolecular and intermolecular correlations) atom−atom radial distribution function of the united atom PDMS model. At the same time, the inhomogeneous calculations based on the PROZA theory are qualitatively correct in describing the local density distribution of the silicon atoms and a single methyl group near silica surfaces. Relating the flat surface geometry to the spherical geometry by means of the Derjaguin approximation, the results obtained for the two-surface system are used to discuss the two-particle aggregation tendency as well as some general aspects of the origin of the reinforcement phenomenon in ... |
| Databáze: | OpenAIRE |
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