Design Of Nanomechanical Devices Research Articles

Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution.

Molecular motors, where light can be transformed into motion, are promising in the design of nanomechanical devices. For applications, however, finding relationships between molecular motion and the environment is important. Here, we report the study of excited-state dynamics of an overcrowded alkene in solution using a hybrid quantum mechanics/molecular mechanics (QM/MM) approach combined with excited-state molecular dynamics simulations. Using QM/MM surface-hopping trajectories, we calculated time-resolved emission and transient absorption spectra. These show the rise of a short-lived Franck-Condon state, followed by the formation of a dark state in the first 150 fs before the molecular motor relaxes to the ground state in about 1 ps. From the analysis of radial distribution functions, we infer that the orientation of the solvent with respect to the molecular motor in the electronic excited state is similar to that in the ground state during the photoisomerization.

Free vibration of conducting nanoplates exposed to unidirectional in-plane magnetic fields using nonlocal shear deformable plate theories

The alteration of the frequencies of nanostructures via an external field is of great importance in the design of nanomechanical devices whose vibrations should be appropriately controlled. Herein, free in-plane and out-of-plane vibration behaviors of conducting rectangular nanoplates subjected to unidirectional in-plane steady magnetic fields are of concern. To this end, the body forces exerted on the nanoplate based on the hypotheses of Kirchhoff, Mindlin, and higher-order plate theories are obtained. Subsequently, the nonlocal versions of the equations of motion of the conducting nanoplate for the suggested plate models are extracted. The presented formulations show that the small-scale parameter is incorporated into the exerted forces on the nanoplate due to the applied magnetic field. For the proposed models, the frequencies pertinent to the in-plane and out-of-plane vibrations of the nanoplates are evaluated. In the continuing, the roles of the length-to-thickness ratio, length-to-width ratio, small-scale parameter, and magnetic field strength on both in-plane and out-of-plane frequencies are addressed. The capabilities of the proposed models in predicting such frequencies are also explained and discussed.

Graphene wrinkling: formation, evolution and collapse

In this paper we focus on the studies of graphene wrinkling, from its formation to collapse, and its dependence on aspect ratio and temperature using molecule dynamics simulation. Based on our results, the first wrinkle is not formed on the edge but in the interior of graphene. The fluctuations of edge slack warps drive the wrinkling evolution in graphene which is distinguished from the bifurcation in continuum film. There are several obvious stages in wrinkling progress, including incubation, infancy, youth, maturity and gerontism periods which are identified by the atomic displacement difference due to the occurrences of new wrinkles. The wrinkling progress is over when the C-C bonds in highly stretched corners are broken which contributes to the wrinkling collapse. The critical wrinkling strain, the wrinkling pattern and extent depend on the aspect ratio of graphene, the wrinkling level and collapsed strains do not. Only the collapsed strain is sensitive to the temperature, the other wrinkling parameters are independent of the temperature. Our results would benefit the understanding of the physics of graphene wrinkling and the design of nanomechanical devices by tuning the wrinkles.

Designing Ionophores and Molecular Nanotubes Based on Molecular Recognition

In this mini-review we briefly describe intermolecular interactions ranging from hydrogen bonding to ionic interactions to aromatic interactions. Manifestation of these interaction forces is in the design and realization of various ionophores with chemo-sensing capability for biologically important cations and anions. We also explain how the understanding of hydrogen bonding and π-interactions has led to the design of self-assembled organic nanotubes. We further discuss the conformational changes between stacked and edge-to-face conformers in benzoquinone-benzene complexes, which are controlled by alternating electrochemical potential. The resulting flapping motion illustrates a promising pathway toward the design of nanomechanical devices.