A molecular dynamics study on thermal and rheological properties of BNNS-epoxy nanocomposites

Liu, Zhan; Li, Junhui; Zhou, Can; Zhu, Wenhui

doi:10.1016/j.ijheatmasstransfer.2018.05.149

Cited by 64 publications

(33 citation statements)

References 49 publications

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“…Theories and simulations that predict a composite's thermal properties from its composition and structure can help accelerate the desired optimization, as pursued in some recent studies. [230,258,[278][279][280][281] A widely used theory for thermal nanocomposites is the effective medium theory by Nan et al, which achieves a good balance between complexity and fidelity. [278] It considers the heat conduction in fillers, in matrix, and across filler-matrix interfaces.…”

Section: Theories and Simulationsmentioning

confidence: 99%

“…While molecular simulations of BNNs composites are quite limited, insightful studies, especially those featuring BNNs and epoxy polymers, have been reported. [230,258,281] Liu, et al analyzed the thermal and rheological properties of epoxy/BNNs composites. [230] Using molecular dynamics simulations, they investigated how BNNs enhance the TC performance by modeling the interactions between the epoxy resin and curing agent, epoxy and BNNs, and also interactions within BNNs using CVFF, Lennard-Jones, and Tersoff potentials, respectively.…”

Section: Theories and Simulationsmentioning

confidence: 99%

“…[230,258,281] Liu, et al analyzed the thermal and rheological properties of epoxy/BNNs composites. [230] Using molecular dynamics simulations, they investigated how BNNs enhance the TC performance by modeling the interactions between the epoxy resin and curing agent, epoxy and BNNs, and also interactions within BNNs using CVFF, Lennard-Jones, and Tersoff potentials, respectively. They demonstrated the validity of their model by comparing the predicted values of thermal and rheological properties, such as glass transition temperature (T g ), coefficient of thermal expansion (CTE), TC and viscosity (η), for the epoxy resin with previously reported experimental data as well as those from MD simulations.…”

Section: Theories and Simulationsmentioning

confidence: 99%

“…A major use of BNNs is in polymeric nanocomposites for thermal transport properties and others that take advantage of the mechanical and chemically stable characteristics. The focus here is on the former, [7,13–25,33,95,102,112,133,135–138,142–266] and those who are interested in the latter are referred to other reviews …”

Section: Polymer/bnns Nanocompositesmentioning

confidence: 99%

See 3 more Smart Citations

Advances in Studies of Boron Nitride Nanosheets and Nanocomposites for Thermal Transport and Related Applications

et al. 2021

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Hexagonal boron nitride (h‐BN) and exfoliated nanosheets (BNNs) not only resemble their carbon counterparts graphite and graphene nanosheets in structural configurations and many excellent materials characteristics, especially the ultra‐high thermal conductivity, but also offer other unique properties such as being electrically insulating and extreme chemical stability and oxidation resistance even at elevated temperatures. In fact, BNNs as a special class of 2‐D nanomaterials have been widely pursued for technological applications that are beyond the reach of their carbon counterparts. Highlighted in this article are significant recent advances in the development of more effective and efficient exfoliation techniques for high‐quality BNNs, the understanding of their characteristic properties, and the use of BNNs in polymeric nanocomposites for thermally conductive yet electrically insulating materials and systems. Major challenges and opportunities for further advances in the relevant research field are also discussed.

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Section: Theories and Simulationsmentioning

confidence: 99%

Section: Theories and Simulationsmentioning

confidence: 99%

Section: Theories and Simulationsmentioning

confidence: 99%

Section: Polymer/bnns Nanocompositesmentioning

confidence: 99%

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Advances in Studies of Boron Nitride Nanosheets and Nanocomposites for Thermal Transport and Related Applications

et al. 2021

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“…One common approach is to add nanomaterials such as carbon nanotubes (CNT), graphene, oxides, nitrides, and their mixture into various polymers, which not only retains the original excellent performance of pristine polymer, but also greatly enhances electrical, mechanical, and thermal properties [3][4][5][6][7][8][9][10]. Especially, boron nitride nanosheet (BNNS) as nanofiller for epoxy composites has higher bandgap and better insulating performance when compared with graphene oxide (GO)/EP or graphene (GNP)/EP composites [11][12][13][14][15][16][17]. 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].…”

Section: Introductionmentioning

confidence: 99%

Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation

Chen

Zhu

et al. 2019

Applied Sciences

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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 CH 3 -(CH 2 ) 4 -O-radicals. These results adequately illustrate interfacial characteristics of nanocomposites from atomic level. Some experiments have been performed to explore the interfacial interaction of nanocomposites [21][22][23][24]. The interfacial properties of nanocomposites such as the chain movement, density, and compatibility can be characterized by Raman spectroscopy, atomic force microscopy, and in situ transmission electron microscopy, which showed that the interface feature has a dominant effect on the properties of composites [25][26][27][28]. The effect of interface characteristics on mechanical and physical properties of CNTs nanocomposites are investigated by measuring its surface microstructures, energy-dispersive spectroscopy, and fracture toughness, which pointed out that improving interfacial properties was a green and promising approach toward preparing high-performance composites [29][30][31]. Q. Li and J. L. He employed a modified Kelvin probe force microscopy method to detect the local polarization property at the matrix/particle interface in ferroelectric nanocomposites, and the results illuminated that the abnormal performance of ferroelectric nanocomposites stems from the interfacial region [32]. To explain these experimental results, several interface theories and models have been proposed to describe the interfacial interaction in nanocomposites [33]. Lewis [34] and Tsagaropoulos [35] considered that the interfacial region could be split into two layers: a tightly bound layer (which does not contribute to the glass transition), and a loosely bound layer (which may exhibit its own glass transition unique from the rest of the polymer), which also indicated that the interfacial interactions...

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Atomistic Insights on the Rheological Property of Polycaprolactone Composites with the Addition of Graphene

Nie

Zhan

Kou

et al. 2021

Adv Materials Technologies

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Although polymer composites reinforced by graphene have been researched for almost two decades, the processing challenges caused by viscosity remains, especially for 3D printing. [3] Many experimental works have been conducted to assess the rheological properties of graphene reinforced composites, covering various factors such as weight/volume fraction, dispersion, surface modification, and shear rate. [4] However, the influence of the graphene size has not been systematically studied experimentally due to the intrinsic complexities and challenges for sample preparation with controlled micro/nanoscale features. In particular, the influence of 2D nanoscale fillers on the rheological properties of polymer composites remains unclear. With such experimental difficulties, numerical modeling or simulation becomes a powerful tool to probe the rheological properties of polymer composites at the micro and nano scales. Different modeling approaches have been developed for such purposes, such as the multiscale method, coarse grain (CG) method, and molecular dynamic (MD) simulation. For instance, the multiscale method has been well-developed to predict the mechanical performance of carbon-reinforced composites. [5] Compared with the multiscale and CG methods, MD simulation can exploit the influences from nanoscale reinforcements on the rheological properties of polymer composites at an atomistic level. Many works have investigated the effect of the size of nanoparticle reinforcements on the composite's viscosity based on MD simulations. Grant et al. [6] identified that viscosity could be influenced by the nanoparticle volume fraction, interface area, and the interaction between particle and polymer. Francis et al. [7] found that the composite viscosity would decrease when small particles aggregate into a large cluster. More recent work found that the composite viscosity depends on the relation between particle size and polymer entanglement length. Jagannathan et al. [8] discovered that if the particle size is smaller than the polymer entanglement length, the composite viscosity will reduce and vice versa. Ting et al. [9] chose a group of particles smaller than the polymer entanglement length and found that the viscosity increases with increasing particle size while the interaction between the polymer and particle changes from slippery to sticky. Overall, when the particle size is around the polymer entanglement length, the viscosity increases with To facilitate the biomedical applications of biocomposites, researchers have used different types of fillers to enhance their mechanical properties. However, the addition of fillers not only changes the mechanical performance of the biocomposites, but also affects their printability, that is, their rheological properties. With the aid of atomistic simulations, this work investigates the influence of graphene size and aggregation on the rheological properties of polycaprolactone (PCL) composites. For the same weight ratio, increasing the graphene size causes the viscosity of the ...

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A molecular dynamics study on thermal and rheological properties of BNNS-epoxy nanocomposites

Cited by 64 publications

References 49 publications

Advances in Studies of Boron Nitride Nanosheets and Nanocomposites for Thermal Transport and Related Applications

Advances in Studies of Boron Nitride Nanosheets and Nanocomposites for Thermal Transport and Related Applications

Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation

Atomistic Insights on the Rheological Property of Polycaprolactone Composites with the Addition of Graphene

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