A dissipative particle dynamics model of carbon nanotubes

Liba, Orly; Kauzlarić, David; Abrams, Ze’ev R.; Hanein, Yael; Greiner, Andreas; Korvink, Jan G.

doi:10.1080/08927020802209909

Cited by 45 publications

(43 citation statements)

References 35 publications

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“…Nevertheless, the simulation of molecular engineering devices would still draw major computational benefits from the resort to CG models since these devices live on length and time scales hardly reachable by sheer MD. [26,27] A coupling to a surrounding medium as, e.g., approached in ref. [36] only adds to the need for CG models.…”

Section: Resultsmentioning

confidence: 99%

“…[24,25] The CG conservative forces and the friction of the DPD model have been obtained via a bottom-up procedure from MD simulations as opposed to previous heuristic top-down approaches. [26,27] The separation of timescales for blobs of 24 and 96 carbon atoms, turned out to be sufficiently pronounced for the Markovian assumption, inherent to the DPD model, to provide satisfactory results. In particular, the MD velocity auto-correlation function of the blobs is well reproduced by the DPD model, provided that the effect of friction and noise is taken into account.…”

Section: Example: Calculation Of the Friction Matrix For Graphene Blobsmentioning

confidence: 92%

“…Figure 1 shows how the blobs of different sizes are constructed. [26] For the sake of clarity, just those interatomic bonds are shown, which connect different blobs to each other. The figure shows three different blob sizes corresponding to three different levels of coarse-graining.…”

Section: Blob Dynamics In the Honeycomb Latticementioning

confidence: 99%

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Three Routes to the Friction Matrix and Their Application to the Coarse‐Graining of Atomic Lattices

Kauzlarić

Español

Greiner

et al. 2011

Macro Theory & Simulations

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The calculation of the friction matrix in the coarse‐grained (CG) description of an atomistic system is a crucial issue, in order to properly account for the dissipative effects inherent to any reduced representation of the atomistic dynamics. Within the Mori‐Zwanzig projection operator approach to CG, there are several possibilities for the definition of the friction matrix, depending on the projector that is being used. In this paper, the connection of two of these projectors (Mori's and Zwanzig's) is discussed and the corresponding merits and limitations are analysed. Moreover, three different ways of computing the friction matrix in the Mori's framework are presented, along with a discussion of their mutual connections. By the example of CG centre of mass blob variables in the graphene lattice, it is shown that, even though the three approaches are equivalent from a theoretical viewpoint, they may differ considerably in terms of practical implementation for computer simulation purposes. In the given example, which is representative for atomic lattices, it turns out that a linear regression of the velocity–velocity correlation function, inspired by the Einstein–Helfand approach, is the least error‐prone against disturbances from optical modes. magnified image

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Section: Resultsmentioning

confidence: 99%

Section: Example: Calculation Of the Friction Matrix For Graphene Blobsmentioning

confidence: 92%

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Three Routes to the Friction Matrix and Their Application to the Coarse‐Graining of Atomic Lattices

Kauzlarić

Español

Greiner

et al. 2011

Macro Theory & Simulations

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“…This approximation of a group of atoms as a single representative atom is called coarse-graining. For CNTs, researchers usually take 24 atoms for the coarse-graining procedure (Liba et al 2008). One may also consider more carbon atoms for coarse-graining but that may induce more approximation errors.…”

Section: Dissipative Particle Dynamics (Dpd)mentioning

confidence: 99%

Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes

Wang

Chowdhury

Koh

et al. 2013

Springer Series in Materials Science

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Carbon nanotubes (CNTs) have potential applications in various fields of science and engineering due to their extremely high elasticity, strength, and thermal and electrical conductivity. Owing to their hollow and slender nature, these tubes are susceptible to buckling under a compressive axial load. As CNTs can undergo large, reversible post-buckling deformation, one may utilize this postbuckling response of CNT to manufacture mechanical energy storage devices at the nano-scale, or use it as a nano-knife or nano-pump. It is therefore important to understand the buckling behavior of CNTs under a compressive axial load. Experimental investigations on CNT buckling are very expensive and difficult to perform. As such, researchers often rely on molecular dynamics (MD) simulations, or continuum mechanics modeling to study their mechanical behaviors. In order to develop a good continuum mechanics model for buckling analysis of CNTs, one needs to possess adequate experimental or MD simulation data for its calibration. For ''short'' CNTs with small aspect ratios (B10), researchers have reported different critical buckling loads/strains for the same CNTs based on MD simulations. Moreover, existing MD simulation data are not sufficiently comprehensive to allow rigorous benchmarking of continuum-based models. This chapter presents extensive sets of MD critical buckling loads/strains for armchair single-walled CNT (SWCNTs) and double-walled CNTs (DWCNTs), with various aspect ratios less than 10. These results serve to address the discrepancies found in the existing MD simulations, as well as to offer a comprehensive database for the critical buckling loads/strains for various armchair SWCNTs and DWCNTs. The Adaptive Intermolecular Reactive Bond Order (AIREBO) potential was adopted for MD simulations. Based on the MD results, the Young's modulus, Poisson's ratio and thickness for an equivalent continuum cylindrical shell model of CNTs are calibrated. The equivalent continuum shell model may be used to calculate the buckling loads of CNTs, in-lieu of MD simulations.

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“…To satisfy this assumption, 24 carbon atoms of a SWNT with chirality (32, 0) and with diameter of 2.5 nm and length of 2.1 nm were grouped together. [13] In our simulation, the SWNT particle is stationary and treated as a rigid body. Hence, there is no need to have an interaction between CNT beads, such as a bond or an angle potential.…”

Section: Dpd Methodsmentioning

confidence: 99%

Interaction parameters between carbon nanotubes and water in Dissipative Particle Dynamics

Papavassiliou

2015

Molecular Simulation

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Flow of water past an array of single-walled carbon nanotubes (SWNTs) is simulated in this work to determine the interaction parameters of carbon nanotubes (CNTs) and water using Dissipative Particle Dynamics (DPD). For this flow configuration, results from molecular dynamics simulations by Walther et al. are available and can be used for validation (Phys. Rev. E, 2004, 062201). The hydrodynamic properties for SWNT (32, 0) with diameter of 2.5 nm were determined in different Reynolds number flows. A set of appropriate DPD parameters was found so that the drag coefficients of the CNT agreed well with the Stokes-Oseen analytical solution and the fluid slip length on the CNT wall was comparable with the Walther et al. results. It was also found that it is feasible to apply these parameters in longer length and time scales by increasing the number of water molecules grouped into each DPD bead and still maintain the hydrodynamic properties of CNTs as well as their hydrophobic surface character.

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A dissipative particle dynamics model of carbon nanotubes

Cited by 45 publications

References 35 publications

Three Routes to the Friction Matrix and Their Application to the Coarse‐Graining of Atomic Lattices

Three Routes to the Friction Matrix and Their Application to the Coarse‐Graining of Atomic Lattices

Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes

Interaction parameters between carbon nanotubes and water in Dissipative Particle Dynamics

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