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Effect of Bonded Interfacial Structure on Mechanical Properties of Polyimide/SiO 2 Composites: Molecular Dynamics Simulations
Author(s) -
Wang Yu,
Yang Wenlong,
Liu Xinmei,
Lin Jiaqi,
Sun Hongguo
Publication year - 2020
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201900045
Subject(s) - materials science , composite material , hydrogen bond , composite number , polyimide , modulus , ultimate tensile strength , molecular dynamics , covalent bond , glass transition , molecule , layer (electronics) , computational chemistry , polymer , chemistry , organic chemistry
The effect of covalent bonds and the SiO 2 concentration on the interface structure and the performance of polyimide/SiO 2 (PI/SiO 2 ) composites is investigated by molecular dynamic simulation. To enhance the interface interaction, the silica coupling agent is treated as a bridge to connect PI chains with SiO 2 particles. The SiO 2 content is controlled by adjusting the number of PI chains. The results show that the bonded interface structure not only increases the interfacial non‐bond energy and the number of the hydrogen bonds, but also strengthens the tensile strength, Young's modulus, shear modulus, and the glass transition temperature of the composites. As the SiO 2 concentration increases, the non‐bond interaction energy between each PI chain and SiO 2 particle increases and the non‐bond interaction energy in the bonded composites are higher than that of the unbonded. The number of hydrogen bonds in the bonded composites is sensitive to the SiO 2 concentration, but there is no obvious relationship in the unbonded composites. Young's modulus and shear modulus of PI/SiO 2 composites are higher than that of the unbonded at the same doping concentration. Therefore, establishing the bonded interface structure is an effective way to improve the interface stability and the properties of composite materials.