Abstract
The interface between nanofillers and matrix plays a key role in determining the properties of nanocomposites, but the interfacial characteristics of nanocomposites such as molecular structure and interaction strength are not fully understood yet. In this work, the interfacial features of a typical nanocomposite, namely epoxy resin (EP) filled with boron nitride nanosheet (BNNS) are investigated by utilizing molecular dynamics simulation, and the effect of surface functionalization is analyzed. The radial distribution density (RDD) and interfacial binding energy (IBE) are used to explore the structure and bonding strength of nanocomposites interface. Besides, the interface compatibility and molecular chain mobility (MCM) of BNNS/EP nanocomposites are analyzed by cohesive energy density (CED), free volume fraction (FFV), and radial mean square displacement (RMSD). The results indicate that the interface region of BNNS/EP is composed of three regions including compact region, buffer region, and normal region. The structure at the interfacial region of nanocomposite is more compact, and the chain mobility is significantly lower than that of the EP away from the interface. Moreover, the interfacial interaction strength and compatibility increase with the functional density of BNNS functionalized by CH3–(CH2)4–O– radicals. These results adequately illustrate interfacial characteristics of nanocomposites from atomic level.
Highlights
Epoxy resin (EP) is a kind of thermosetting material with excellent performances including electrical insulation, mechanical properties, and chemical stability, which have drawn wide application in power and industrial equipment [1,2]
Conclusions strength between epoxy resin (EP) and functionalized boron nitride nanosheet (BNNS) is enhanced compared with that of untreated BNNS/EP, Aimproves thorough investigation the free features of ofcomposite interface is the of molecular significance for which compatibility andon reduces volume nanocomposite, so that chains nanocomposites modification
The results indicated that the interface between BNNS and EP is composed of three regions including compact region, buffer region, and normal region
Summary
Epoxy resin (EP) is a kind of thermosetting material with excellent performances including electrical insulation, mechanical properties, and chemical stability, which have drawn wide application in power and industrial equipment [1,2]. One common approach is to add nanomaterials such as carbon nanotubes (CNT), graphene, oxides, nitrides, and their mixture into various polymers, which retains the original excellent performance of pristine polymer, and greatly enhances electrical, mechanical, and thermal properties [3,4,5,6,7,8,9,10]. Since the physicochemical properties of nanomaterials and polymers are distinctly different, a clear interface is formed between them which plays a significant role in the macroproperties of nanocomposites [18,19,20]. The knowledge and understanding of the interface characteristics are critical for design and manufacturing of novel polymer nanocomposites
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