Construction of particle network for ultrahigh permittivity of dielectric polymer composite toward energy devices: A molecular dynamics study. (October 2019)

• Record Type: Journal Article
• Authors: Feng, Yancong; Liang, Peiyin; Tang, Biao; Wang, Yao; Liu, Jun; Shui, Lingling; Li, Hao; Tian, Ming; Zhang, Liqun; Zhou, Guofu
• Is Part Of: Nano energy. Volume 64(2019)
• Publication Date: 2019-10
• Subjects: Particle network -- Permittivity -- Polymer composite -- Coarse-grained molecular dynamics simulations -- Theoretical model -- Percolation; Nanoscience -- Periodicals; Nanotechnology -- Periodicals; Nanostructured materials -- Periodicals; Power resources -- Technological innovations -- Periodicals; Nanoscience; Nanostructured materials; Nanotechnology; Power resources -- Technological innovations; Periodicals; 621.042
• DOI: 10.1016/j.nanoen.2019.103985
• Languages: English
• ISSNs: 2211-2855

Abstract

Abstract: Energy storage and energy harvesting are the effective strategies to solve the energy and environmental crises. Dielectric polymer composites with high permittivity and energy density are extremely desired for the energy devices. However, there is a great deviation of effective permittivity between the real polymer composite and the ideal model, limiting their applications. In the present work, we adopt the coarse-grained molecular dynamics simulations to study the construction of particle network and the structure–property relationship, aiming to design polymer composite with high effective permittivity at low particle loading. Based on the analysis of topological structure of particle network, we propose three strategies, including grafting polymer chains to particles, selective locating into diblock copolymer and tuning moderate particle–matrix interaction. In particular, if the matrix chains are directly grafted to the particles, the network forms at very low particle loading, i.e., very low percolation threshold is achieved. Constructing the particle network opens a new way to design high permittivity of dielectric polymer composite, which is essential for their practical applications such as dielectric capacitors and triboelectric nanogenerators. Graphical abstract: Particle network is constructed via coarse-grained molecular dynamics simulation for the first time to minimize deviation of permittivity between real polymer composite and ideal model. Three strategies, including grafting matrix to particles, selective locating into diblock copolymer and tuning moderate particle–matrix interaction, are proposed for guiding to design polymer composite with high permittivity.Image 1 Highlights: Dielectric behaviors of polymer composites are studied for the first time via coarse-grained molecular dynamics simulations. We propose the relationship between permittivity and particle loading, based on our simulated results and other experiments. If the matrix chains are directly grafted to the particles, a tremendous low percolation threshold is obtained.