Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics

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• 作者：David M. Hall ; Turab Lookman ; Sanjoy Banerjee
• 关键词：Nanocomposites ; SCFT ; HSCFT ; DSCFT ; Block copolymers ; Nanorods ; Complex fluids
• 刊名：Chemical Engineering Science
• 出版年：2009
• 出版时间：16 November 2009
• 年：2009
• 卷：64
• 期：22
• 页码：4754-4757
• 全文大小：185 K

文摘

We present a theoretical framework for simulating dynamic processes in polymeric fluids with embedded nanoparticles. The method couples an Eulerian, field-theoretic description of polymer hydrodynamics with a Lagrangian technique for tracking particles of arbitrary shape and size. Results are presented which reproduce nanoparticle localization in diblock nanosphere composites and interfacial jamming in homopolymer blend nanocomposites. Some of the method's unique capabilities are demonstrated by simulating systems containing non-spherical particles, particles of multiple sizes, and surface driven self-assembly.