Molecular Dynamics Simulations of Interface Properties and Key Physical Properties of Nanodielectrics Manufactured With Epoxy Resin Doped With Metal Nanoparticles

Abstract

In this work, we apply a molecular dynamics simulation of Ag-nanoparticle-doped epoxy resin to analyze in depth the micro-mechanisms in this nanodielectric. The simulation results show that when Ag nanoparticles with a radius of 10 Å are used as dopants, the periodically arranged atoms in a ∼4.5-Å-thick surface layer of the nanoparticles have become amorphous. This modification of the interface depends on temperature and nanoparticle size and leads to an interface polarization layer that changes the relative permittivity of the epoxy matrix. Moreover, a simulation indicates that doping with Ag nanoparticles can improve certain thermal and mechanical properties. However, the interface properties have little effect on the thermal and mechanical properties of nanodielectrics, which may depend only on the thermal and mechanical properties of the doped material itself, the doping concentration, or the microstructure of the nanodielectrics. The innovation of this article lies in the study of the microstructure characteristics of the nanodielectric and the changes of some key physical parameters at the nanoscale by means of molecular simulation. It provides a more efficient research idea for the traditional, experimental-based nanodielectric field. Our results may help in the analysis of nanodielectrics and insulating materials, and they suggest that doping with Ag nanoparticles may improve the thermal and mechanical performance of dielectrics.INDEX TERMS Interface properties, metal nanoparticles, molecular dynamics simulation, nanodielectric, key physical properties.

Improved Wide-Temperature-Range Insulation Properties of Block Polypropylene by UV-Irradiated Cografting of Maleic Anhydride and 4-tert-Butylstyrene

“…Deep traps that are introduced through the two-phase interface between inorganic nanoparticles and the polymer matrix can regulate the charge transport to improve the space charge characteristic, breakdown strength, and conductivity characteristic of PP. In the last few decades, the electrical properties of nanocomposites under a DC electric field have been systematically investigated. ,− These research have studied the effects of particle size, doping content, and particle processing technology on the electrical properties under different temperatures. However, the performances of nanocomposites greatly depend on the dispersion of nanofillers, which are prone to agglomerate due to their low compatibility with the polymer matrix.…”