The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Han, Sang Soo; Kang, Jeung Ku; Lee, Hyuck Mo; Duin, Adri C. T. van; Goddard, William A.

doi:10.1063/1.1999628

Cited by 63 publications

(45 citation statements)

References 54 publications

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“…19 The computational approach used in the present study is based on the first principles based reactive force field potential ReaxFF, which reproduces results of comparable accuracy to that of a quantum mechanics approach and still offers relatively low computational cost. [20][21][22] This model is capable of simulating the interaction of the atoms and their bonding as well as reactive systems of up to approximately 40,000 atoms. 23 Earlier applications of ReaxFF in studies of fracture of silicon provided excellent agreement between theory and simulation.…”

Section: Computational Approachmentioning

confidence: 99%

Graphene Nanocutting Through Nanopatterned Vacancy Defects

Jack¹,

Sen²,

Buehler³

2010

Jnl of Comp & Theo Nano

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The recent discovery of single graphene sheets and the remarkable technologies envisioned for graphene-based materials necessitate the ability to assemble and reproduce nano-precise graphene structures. Here we demonstrate an approach to create atomically precise single graphene structures by applying tensile load to single sheets of graphene that feature specific patterns of vacancies. We report a computational nanoengineering approach that utilizes the first principles based reactive force field potential (ReaxFF), applied here to simulate the fracture mechanics of up to 40,000 fully reactive atoms. We find that the direction and dynamical behavior of graphene fracture can be controlled by the presence of atomistic defects in the form of atomic vacancies placed throughout the sheet. We find that these vacancies produce distinct effects on the resulting fracture surface geometries, defined by the specific patterns in which they occur throughout the 2D structure. For instance, we are able to cut graphene sheets along controlled zigzag patterns on the nanoscale using specific arrangements of vacancies. These findings suggest novel possibilities aimed at cutting and producing atomically precise graphene structures, enabling advances in graphene nanotechnology. The study reported here is the first to apply ReaxFF to model fracture of graphene sheets.

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Section: Computational Approachmentioning

confidence: 99%

Graphene Nanocutting Through Nanopatterned Vacancy Defects

Jack¹,

Sen²,

Buehler³

2010

Jnl of Comp & Theo Nano

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“…the bending rigidity κ can be calculated directly from the TA mode [44]. Therefore, the charge redistribution is expected not to affect the thermal fluctuations analyzed here and the use of the TP is justified [45].…”

Section: Methodsmentioning

confidence: 99%

Thermomechanical properties of a single hexagonal boron nitride sheet

et al. 2013

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Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean square height fluctuations $< h^2>$ and the height-height correlation function $H(q)$ we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN: i) is about 16% smaller than the one of GE at room temperature (300 K), and ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal expansion coefficient and the Gruneisen parameter are estimated to be 25.2 J\,mol$^{-1}$\,K$^{-1}$, 7.2$\times10^{-6}$K$^{-1}$ and 0.89, respectively

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“…the yellow balls indicates OH and H atoms dissociated from H2O. [6] 적 야로 나노소재, [7][8][9][10][11] 연료전지, [12,13] 촉매, [14,15] 이차전지, [16] 고 에너지 물질(high energy material), [17] 고분자 [18] 및 DNA [19] 등 다양하게 있다. [5] and (b) Li solid system.…”

Section: Sang Soo Han and Hyungjun Kimunclassified

Molecular Dynamics Simulations for Describing Chemical Reactions

Han¹

2012

Phys. High Tech.

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By definition, "chemical reactions" should involve the breaking and the forming of bonds between atoms and are not usually described by using molecular dynamics (MD) simulations employing classical force fields. Here, the major huddle is that the change in the chemical bonds can only be understood as a pure quantum-mechanical (QM) effect, leading to a change in the fundamental equation of motion for MD from one described by Newtonian mechan-

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The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Cited by 63 publications

References 54 publications

Graphene Nanocutting Through Nanopatterned Vacancy Defects

Graphene Nanocutting Through Nanopatterned Vacancy Defects

Thermomechanical properties of a single hexagonal boron nitride sheet

Molecular Dynamics Simulations for Describing Chemical Reactions

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