Effect of Filler Particle Size on the Properties of Model Nanocomposites

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• 作者：D. Brown ; V. Marcadon ; P. M&eacute ; l&eacute ; N. D. Alb&eacute ; rola
• 刊名：Macromolecules
• 出版年：2008
• 出版时间：February 26, 2008
• 年：2008
• 卷：41
• 期：4
• 页码：1499 - 1511
• 全文大小：377K
• 年卷期：v.41,no.4(February 26, 2008)
• ISSN：1520-5835

文摘

Molecular dynamics simulations have been used to examine the effect of the size of a sphericalinclusion in generic model polymer nanocomposite systems. Results are presented concerning the effect of theincreasing particle size on the thickness of the interphase, i.e., the perturbed zone of polymer surrounding theinclusion. The behavior of the mass density, molecular orientation, fraction of trans conformers, as well as dynamicproperties are presented as a function of the distance from the nanoparticle surface. The effect of temperature onthese distributions is also discussed. Long simulations have been carried out to determine the variation in theglass transition of the filled polymers as compared to the pure systems. It is established that, within errors, theinterphase thickness is independent of the size of the nanoparticle for the range of particle sizes analyzed. Thisinformation is particularly important for the second stage of the project where it is used in continuummicromechanical calculations to try to explain the behavior of the mechanical properties of the modelnanocomposites. The confrontation between continuum and atomistic approaches will be the subject of a futurepublication.