Journal ArticleDOI
Effects of Different Hydrogenation Regimes on Mechanical Properties of h-BN: A Reactive Force Field Study
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TLDR
In this paper, molecular dynamics based simulations were performed to investigate the effects of different hydrogenation regimes on the mechanical properties of boron nitride nanosheets (h-BN).Abstract:
This article describes molecular dynamics based simulations, which were performed to investigate the effects of different hydrogenation regimes on the mechanical properties of boron nitride nanosheets (h-BN). The reaction force field (ReaxFF) was used as the interatomic potential to capture atomistic interactions. Separate atomistic models were developed for pristine, semihydrogenated (hydrogen is attached either to boron or nitrogen) and fully hydrogenated h-BN (hydrogen is attached to both boron and nitrogen). The radial distribution function was used to study the structural integrity and stability of both pristine and hydrogenated structures. The simulations predicted an improvement in stability and integrity of the atomistic structures under the influence of hydrogenation compared to pristine h-BN. The semihydrogenated structure in which hydrogen was attached only to nitrogen was found to be the least stable configuration, while the fully hydrogenated structure was the most stable. Furthermore, the se...read more
Citations
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Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review
TL;DR: In this article, different types of interatomic potentials can be used for the modeling of graphene, hexagonal boron nitride (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.
Journal ArticleDOI
Effect of grain boundaries on the interfacial behaviour of graphene-polyethylene nanocomposite
TL;DR: In this article, the effect of grain boundaries on the interfacial properties of bi-crystalline graphene/polyethylene based nanocomposites was investigated, where molecular dynamics based atomistic simulations were performed in conjunction with the reactive force field parameters to capture atomic interactions within graphene and polyethylene atoms.
Journal ArticleDOI
Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites
TL;DR: In this paper, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites.
Journal ArticleDOI
Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field.
TL;DR: From the results, it is expected that ReaxFF will be very useful for the development of novel electrolytes or additives and for further advances in Li-ion battery technology.
Journal ArticleDOI
A review on thermo-mechanical properties of bi-crystalline and polycrystalline 2D nanomaterials
Bharat Sharma,Avinash Parashar +1 more
TL;DR: Graphene and h-BN nanosheets are emerging as a potential candidate for wide spectrum of applications in the field of engineering and bio-medical science as mentioned in this paper, however, their performance has not yet been evaluated.
References
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Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
Journal ArticleDOI
Boron nitride substrates for high-quality graphene electronics
Cory Dean,Andrea Young,Inanc Meric,Changgu Lee,Lei Wang,Sebastian Sorgenfrei,Kenji Watanabe,Takashi Taniguchi,Philip Kim,Kenneth L. Shepard,James Hone +10 more
TL;DR: Graphene devices on h-BN substrates have mobilities and carrier inhomogeneities that are almost an order of magnitude better than devices on SiO(2).
Journal ArticleDOI
DREIDING: A generic force field for molecular simulations
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.
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