Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix.

This article is categorized under:

  • Molecular and Statistical Mechanics > Molecular Mechanics
  • Structure and Mechanism > Computational Materials Science
  • Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods
Atomic configurations of (a) graphene sheet (GS), (b) h‐BN (BNNS) and (c) BNNT. Red and blue dots correspond to boron and nitrogen atoms, respectively. AC and ZZ correspond to armchair and zigzag direction, respectively.
[ Normal View | Magnified View ]
The interaction potential trajectory in a typical chiral transition process of D molecule from one chiral form to another inside BNNT. The upper right and lower right subfigures represent typical geometries in time periods of t1 (or t3) and t2, respectively (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Computed radial distribution functions (RDF) g(r) of the PEI and its composites with the nanotubes. PC3, PC7 and PC12 represent the polymer composite of BNNT of the zigzag type, namely, (3,0), (7,0) and (12,0) nanotubes, respectively (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Initial configurations of h‐BN adhesion study for (a1) peeling and (a2) shearing conditions using SMD method; as well as the initial PE chains arrangement for studying polymer crystallization behavior (b1) on top or (b2) on both top and side of the h‐BN stacking (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Interaction energy of (10,10) BNNT‐polymer composites as a function of temperature (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) The molecular structures of epoxy, PMMA chains and BNNT that are employed in the MD simulation, (b) The calculated trajectories of intermolecular interaction energy between the epoxy, PMMA chains and the same BNNT during the polymer relaxation process. The dashed lines indicate average steady‐state binding energies, and (c) Comparison of interfacial binding energy of BNNT and CNT with PMMA and epoxy chains (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) The measured dependences of the pull‐out load on embedded length for both BNNT‐PMMA and BNNT‐epoxy interfaces. The dashed lines represent the respective linear fitting curves to the data sets whose embedded tube lengths are below or above the critical embedded length, and (b) Comparison of the diameter‐weighted IFSS and IFE for four types of nanotube‐polymer interfaces (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Model of various adsorption states for an epoxy monomer on the sidewall of BNNT in a (a) perpendicular, and (b) parallel orientation (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Summary of chemical functionalization strategies of h‐BN bulk/nanomaterials. A charge is denoted when the compensating functional group is unknown (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) Interfacial thermal conductivity λi (W/m·K), and (b) parallel thermal conductivity λ (W/m·K) as a function of grafting length for three graphene volume fractions (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Thermal conductance of interface as a function of vdW strength (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Variation of relative interfacial thermal resistance with respect to the coverage of various types of functionalization (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematics of two types of MD systems for studying heat conduction at graphene‐octane interfaces (a) Gacross, and (b) Gnon‐cross (Red/blue region shows the heat source/sink zone respectively) (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) 3D model of graphene embedded in a epoxy system, (b) Temperature gradient in graphene along heat flux (z) direction, and (c) Thermal conductivity of graphene sheets in epoxy as a function of number of layers (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) Thermal conductivity of graphene with different functionalities and epoxy as a function of lateral size, and (b) schematic showing the phonon transport as a function of filler size (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Thermal conductivity of nanocomposites containing 5% volume fraction of graphene with different types of functionalization (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematic of hybrid graphene/CNT model with SWNT nanoindentation (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Compression stress–strain curves for the nano‐sandwiched structures with different type fullerene content (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematic of atomistic model employed by Rahman et al.
[ Normal View | Magnified View ]
Averaged stress–strain responses for (a) pure amorphous R‐BAPB, and (b) graphene‐ordered R‐BAPB samples, deforming along axes X (black curves), Y (red curves), and Z (blue curves) (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a, b) Schematic illustrations showing the role of nanofibrillated cellulose (NFC) in providing additional bonding options between graphene oxide (GO) sheets. (c) Comparison of the sliding force as a function of sliding displacement between the two cases (i.e., with and without NFC) (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
(a) Interaction energy of wrinkled graphene systems, (b) Interaction energy of wrinkled graphene systems with different chain lengths, (c) Pull‐out force of wrinkled graphene systems, and (d) Pull‐out force of wrinkled graphene systems with different chain lengths (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Atomistic models of (a) polyethylene (PE)‐flat graphene, (b) PE‐wrinkled graphene, (c) PMMA‐flat graphene, and (d) PMMA‐wrinkled graphene (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Multiscale modeling scheme proposed by Hadden et al.
[ Normal View | Magnified View ]
Schematic diagram of stacked graphene model in epoxy environment (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Failure in graphene/polymer nanocomposites with respect to alignment of MLG with tensile loading applied normal to interface (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Three different constraint conditions, where shaded portion represents the fixed atoms (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematic representation of functional groups at interface, (a) unrelaxed state, (b) relaxed state (attractive region of vdW interaction >3 Å and repulsive region of vdW interaction <3 Å) (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematic of non‐local interaction between graphene sheets (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Schematic of multiscale model to simulate a nanocomposite (reproduced with permission from Ref ).
[ Normal View | Magnified View ]
Different types of representative volume element (RVE).
[ Normal View | Magnified View ]
Schematic of space frame model for graphene and carbon nanotube.
[ Normal View | Magnified View ]

Browse by Topic

Structure and Mechanism > Computational Materials Science
Molecular and Statistical Mechanics > Molecular Mechanics
Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts