Intramolecular Torque Study of a Molecular Rotation Stimulated by Electron Injection and Extraction

Chen, Lei; Qi, Fei; Jitapunkul, Kulpavee; Zhao, Yanling; Zhang, Ruiqin; Hove, M. A. Van

doi:10.1021/acs.jpca.8b04368

Cited by 8 publications

(6 citation statements)

References 24 publications

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“…Although mechanical transmission involving up to three molecule-gears [22] as well as collective rotations have recently been observed [23,24], it is still unclear how to design single molecule-gears in order to control mechanical rotations along a long train of molecule-gears. Several calculations using density functional theory (DFT) have been performed trying to establish specific design rules concerning, for example, the axle stability or the gear teeth flexibility [25][26][27][28]. However, there are many open questions about how molecule-gears must be individually stabilized on a surface and how they must mutually interact in a long train of gears for the mechanical transmission of motion to occur along the train.…”

Section: Introductionmentioning

confidence: 99%

Mechanical Transmission of Rotational Motion between Molecular-Scale Gears

et al. 2020

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Manipulating and coupling molecule gears is the first step towards realizing molecular-scale mechanical machines. Here, we theoretically investigate the behavior of such gears using molecular dynamics simulations. Within a nearly rigid-body approximation we reduce the dynamics of the gears to the rotational motion around the orientation vector. This allows us to study their behavior based on a few collective variables. Specifically, for a single hexa (4-tert-butylphenyl) benzene molecule we show that the rotational-angle dynamics corresponds to the one of a Brownian rotor. For two such coupled gears, we extract the effective interaction potential and find that it is strongly dependent on the center of mass distance. Finally, we study the collective motion of a train of gears. We demonstrate the existence of three different regimes depending on the magnitude of the driving-torque of the first gear: underdriving, driving and overdriving, which correspond, respectively, to no collective rotation, collective rotation and only single gear rotation. This behavior can be understood in terms of a simplified interaction potential. arXiv:1910.06644v2 [cond-mat.soft]

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Section: Introductionmentioning

confidence: 99%

Mechanical Transmission of Rotational Motion between Molecular-Scale Gears

et al. 2020

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“…The ultimate goal for those miniaturized gears is to implement nanoscale mechanical systems such as nanorobots [28] or mechanical calculators such as the Pascaline [29]. This draws a lot of attention to issues such as triggering rotations on a surface [30][31][32][33][34][35][36][37][38][39][40], collective rotations [41][42][43][44][45][46][47][48] and rotational dissipation [49]. To proceed further, one may ask if lubricants can provide the same functionality as in the macroscopic case and are able to improve the transmission efficiency.…”

Section: Introductionmentioning

confidence: 99%

Effect of lubricants on the rotational transmission between solid-state gears

Lin¹,

Heinze²,

Gutiérrez³

et al. 2022

Beilstein J. Nanotechnol.

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Lubricants are widely used in macroscopic mechanical systems to reduce friction and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond solid-state gears at the nanoscale immersed in different lubricant molecules and perform classical MD simulations to investigate the rotational transmission of motion. We find that lubricants can help to synchronize the rotational transmission between gears regardless of the molecular species and the center-of-mass distance. Moreover, the influence of the angular velocity of the driving gear is investigated and shown to be related to the bond formation process between gears.

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“…Studies related to item (1) in molecule gear trains have been previously presented in e.g. [8,9,10,11,12]. The influence of lubricants in nanoscale solid-state gears has been recently studied in [13,14].…”

Section: Introductionmentioning

confidence: 99%

Atomistic Modelling of Energy Dissipation in Nanoscale Gears

Lin¹,

Gutiérrez²,

Cuniberti³

2022

Preprint

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Molecule-and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards the ultimate goal of engineering molecular-scale mechanical devices. To complement experimental studies, computer simulations play an invaluable role, since they allow to address, with atomistic resolution, various fundamental issues such as the transmission of angular momentum in nanoscale gear trains and the mechanisms of energy dissipation at such length scales. We review in this chapter our work addressing the latter problem. Our computational approach is based on classical atomistic Molecular Dynamics simulations. Two basic problems are discussed: (i) the dominant energy dissipation channels of a rotating solid-state nanogear adsorbed on a surface, and (ii) the transmission of rotational motion and frictional processes in a heterogeneous gear pair consisting of a graphene nanodisk and a molecular-scale gear.

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Intramolecular Torque Study of a Molecular Rotation Stimulated by Electron Injection and Extraction

Cited by 8 publications

References 24 publications

Mechanical Transmission of Rotational Motion between Molecular-Scale Gears

Mechanical Transmission of Rotational Motion between Molecular-Scale Gears

Effect of lubricants on the rotational transmission between solid-state gears

Atomistic Modelling of Energy Dissipation in Nanoscale Gears

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