Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene
Literature Information
Yuanyang Ren, Yang Wu, Bing Xiao, Kai Wu, David Cubero
This work explores the possibility for improving heat transport in a polymeric, electrical insulating material, such as polyethylene, by adding boron nitride nanotubes – a heat superdiffusive material. We use molecular dynamics simulations to study the nanocomposites formed by addition of the nanotubes to both amorphous and crystalline polyethylene, and also investigate the effect of surface functionalization using a silane coupling agent, which, being covalently attached to both the nanofiller and the polymer matrix, facilitates the heat transport between them. Even though transport is shown to deteriorate in each simulation when the coupling agents are added, they are expected to favor the nucleation of the crystalline regions about the nanotubes, thus significantly boosting heat conduction in the material along their direction.
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Physical Chemistry Chemical Physics

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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