Structural Stability of Clean and Passivated Nanodiamonds having Ledge, Step, or Corner Features

Tarasov, Denis; Izotova, Ekaterina; Alisheva, Diana; Akberova, N. I.; Freitas, Robert A.

doi:10.1166/jctn.2012.2009

Cited by 1 publication

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“…This non-crystalline outer layer is largely a result of the detonation nanodiamond formation and purification processes, and while it is sufficient for chemical stability, it is not necessary. DFT calculations have shown that nanometer-sized diamond structures are stable when the surface is passivated with hydrogen atoms [5,61]. The hydrogen-passivated facets of the housing shown in Fig.…”

Section: B Bonded Rotary Joint Structure and Stabilitymentioning

confidence: 99%

Evaluating the friction of rotary joints in molecular machines

Hogg

Moses

Allis

2017

Mol. Syst. Des. Eng.

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A computationally-efficient method for evaluating friction in molecular rotary bearings is presented. This method estimates drag from fluctuations in molecular dynamics simulations via the fluctuation-dissipation theorem. This is effective even for simulation times short compared to a bearing's energy damping time and for rotation speeds comparable to or below typical thermal values. We apply this method to two molecular rotary bearings of similar size at 300 K: previously studied nested (9,9)/(14,14) double-walled carbon nanotubes and a hypothetical rotary joint consisting of single acetylenic bonds in a rigid diamondoid housing. The acetylenic joint has a rotational frictional drag coefficient of 2 × 10 −35 kg m 2 /s. The friction for the nested nanotubes is 120 times larger, comparable to values reported by previous studies. This fluctuation-based method could evaluate dissipation in a variety of molecular systems with similarly rigid and symmetric bearings. arXiv:1701.08202v2 [cond-mat.soft] 7 Aug 2017 2 Related Work Several studies have used molecular dynamics (MD) simulations to investigate friction in nanomachines with sliding or rotating components.In [15], four different MD simulation configurations using the LAMMPS code and AIREBO force field were used to obtain consistent friction estimates for a rotating nested nanotube bearing. Other dissipation estimates for rotating nested nanotube bearings have been determined using intralayer interactions based on the Brenner potential [9] with interlayer interactions based on the Kolmogorov-Crespi registry-dependent potential [72], and with the COMPASS force field [32]. Dissipation estimates for linear sliding nested nanotube bearings have been determined using a custom force field and custom numerical simulator in [55,56], and a custom force field based on [53] and the r-RESPA integrator in [54].A MD model of experimentally realized graphene-on-graphene sliding is presented in [33]. The self-retracting motion of sheared graphene sheets is studied with an in-house MD integrator in [52]. Energy dissipation during high speed sliding of graphene sheets is investigated with GROMACS [28] and the DREIDING force field [42] in [37].

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Section: B Bonded Rotary Joint Structure and Stabilitymentioning

confidence: 99%