Equilibrium and dynamical properties of polymer chains in random medium filled with randomly distributed nano-sized fillers

Literature Information

Publication Date 2015-11-06
DOI 10.1039/C5CP06189J
Impact Factor 3.676
Authors

Chao-Yang Li, Meng-Bo Luo, Jian-Hua Huang, Hong Li


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Abstract

The effect of randomly distributed nano-sized fillers on the equilibrium and dynamical properties of linear polymers is studied by using off-lattice Monte Carlo simulation. Lennard-Jones interactions between polymers and fillers are considered. Results show that the statistical dimensions and dynamical diffusion of polymer are dependent on the polymer–filler interaction strength εpf. The mean square radius of gyration 〈RG2〉 shows a minimum at a critical polymer–filler interaction εpf*. The value of εpf* decreases with the increase in the polymer length or the concentration of fillers. The exponent ν in 〈RG2〉 ∼ N2ν is a typical value of self-avoiding walking chain at small εpf but it increases sharply to a bigger value at εpf > εpf*. The mean square displacement decreases with the increase in εpf. Moreover, the normal diffusion of the polymer at weak interactions changes to subnormal diffusion at moderate and strong attractions. We find that polymers diffuse in dilute filler regions at weak attraction and diffuse in dense filler regions at strong attraction.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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