Mechanical properties of connected carbon nanorings via molecular dynamics simulation

Chen, Nan; Lusk, Mark T.; Duin, Adri C. T. van; Goddard, William A.

doi:10.1103/physrevb.72.085416

Cited by 73 publications

(40 citation statements)

References 53 publications

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“…The ReaxFF potential goes deeper in analysing the energies of the C-C bond at the various orbital levels. It has been employed in MD simulations by [8] and Pigos et al [12].…”

Section: Validation Of MD Simulationmentioning

confidence: 99%

“…[6] Wong [7] introduced defects on various configurations of SWCNT to determine the relation between ultimate tensile strength and the amount of defects present. Chen and Lusk [8] constructed a system of defect-free nano-rings and applied loading at opposite ends of each link to study the deformation of the rings as well as their force-strain behaviour. Liew et al [9,10] investigated the buckling of SWCNTs and multi-walled CNTs (MWCNTs) under compression as well as the tension and compression of CNT bundles to understand the effects intertube van der Waals forces have on the entire system.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation studies of mechanical properties of different carbon nanotube systems

Kok

Wong

2016

Molecular Simulation

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Various mechanical properties of single-walled carbon nanotubes (SWCNT) and double-walled carbon nanotubes (DWCNT) are evaluated using molecular dynamics (MD) simulations. A tensioning process was first performed on a SWCNT whose interaction is based on the Brenner's 'second generation' potential under varying length-diameter ratios and strain rates, in order to understand the SWCNT's behaviour under axial tension. The results showed an increase in the SWCNT's ultimate tensile strength and a decrease in critical strain given the conditions of increasing strain rate and a decreasing length-diameter ratio. Comparison was done with previous studies on axial tensioning of SWCNT to validate the results obtained from the set-up, based on the general stress-strain relationship and key mechanical properties such as the strain at failure and the Young's modulus. A DWCNT was then constructed, and Lennard-Jones '12-6' potential was used to describe the energy present between the nanotube layers. Extraction of the inner tube in a DWCNT was performed using two inner wall tubings of different diameters to draw comparison to the energies needed to separate fully the outer and inner tubing. Finally, a bending test was performed on two DWCNTs with different intertube separations. Insights into the entire bending process were obtained through analyses of the variations in the strain energy characteristic of the surface atoms near the bending site, as the DWCNT is gradually bent until failure.

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“…The ReaxFF potential goes deeper in analysing the energies of the C-C bond at the various orbital levels. It has been employed in MD simulations by [8] and Pigos et al [12].…”

Section: Validation Of MD Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation studies of mechanical properties of different carbon nanotube systems

Kok

Wong

2016

Molecular Simulation

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“…32,33 Typically these sets began as non-transferable ReaxFF descriptions constituting independent development branches, but many have later been merged, through extensive refitting, with the combustion (C/B/N/H/O) 34 or aqueous branches (Ni/C/H/O). [35][36][37] It is worth mentioning that the popular ReaxFF high-energy material description 4,5,[38][39][40][41][42][43][44] is older than the combustion branch, but was recently merged-without an obvious loss in accuracy-with this branch. 39,45 Notable developments on the aqueous branch include water-liquid and proton/anion transfer extensions to a range of transition metals and metal oxides (Fe/Ni/Cu/Zn/Al/Ti/ Ca/Si), 7,15,19,35,46-52 along with C/H/O/N/S/P developments aimed at biomolecules and their interactions with inorganic interfaces.…”

Section: Current Reaxff Methodologymentioning

confidence: 99%

The ReaxFF reactive force-field: development, applications and future directions

et al. 2016

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The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. INTRODUCTIONAtomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials. Simulation methods based on quantum mechanics (QM) have grown in popularity over recent decades due to the development of user-friendly software packages making QM level calculations widely accessible. Such availability has proved particularly relevant to material design, where QM frequently serves as a theoretical guide and screening tool. Unfortunately, the computational cost inherent to QM level calculations severely limits simulation scales. This limitation often excludes QM methods from considering the dynamic evolution of a system, thus hampering our theoretical understanding of key factors affecting the overall behaviour of a material. To alleviate this issue, QM structure and energy data are used to train empirical force fields that require significantly fewer computational resources, thereby enabling simulations to better describe dynamic processes. Such empirical methods, including reactive force-field (ReaxFF), 1 trade accuracy for lower computational expense, making it possible to reach simulation scales that are orders of magnitude beyond what is tractable for QM.Atomistic force-field methods utilise empirically determined interatomic potentials to calculate system energy as a function of atomic positions. Classical approximations are well suited for nonreactive interactions, such as angle-strain represented by harmonic potentials, dispersion represented by van der Waals potentials and Coulombic interactions represented by various polarisation schemes. However, such descriptions are inadequate for modelling changes in atom connectivity (i.e., for modelling chemical reactions as bonds break and form). This motivates the

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“…These so-called reactive force fields (ReaxFFs) were initially developed for the hydrocarbons [15,16] but have been extended to cover a wide range of sp-valent elements and some transition metals [17]. The analytic form of the ReaxFFs is essentially empirical requiring nearly fifty fitting parameters for each element.…”

Section: Introductionmentioning

confidence: 99%

Analytic bond-order potentials for modelling the growth of semiconductor thin films

Drautz

Zhou

Murdick

et al. 2007

Progress in Materials Science

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Mechanical properties of connected carbon nanorings via molecular dynamics simulation

Cited by 73 publications

References 53 publications

Molecular dynamics simulation studies of mechanical properties of different carbon nanotube systems

Molecular dynamics simulation studies of mechanical properties of different carbon nanotube systems

The ReaxFF reactive force-field: development, applications and future directions

Analytic bond-order potentials for modelling the growth of semiconductor thin films

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