• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.933-940
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• 2012

Recently, it has been shown that quantum coherence appears in energy transfers of various photosynthetic lightharvesting complexes at from cryogenic to even room temperatures. Because the photosynthetic systems are inherently complex, these findings have subsequently interested many researchers in the field of both experiment and theory. From the theoretical part, simplified dynamics or semiclassical approaches have been widely used. In these approaches, the quantum-classical Liouville equation (QCLE) is the fundamental starting point. Toward the semiclassical scheme, approximations are needed to simplify the equations of motion of various degrees of freedom. Here, we have adopted the Poisson bracket mapping equation (PBME) as an approximate form of QCLE and applied it to find the time evolution of the excitation in a photosynthetic complex from marine algae. The benefit of using PBME is its similarity to conventional Hamiltonian dynamics. Through this, we confirmed the coherent population transfer behaviors in short time domain as previously reported with a more accurate but more time-consuming iterative linearized density matrix approach. However, we find that the site populations do not behave according to the Boltzmann law in the long time limit. We also test the effect of adding spurious high frequency vibrations to the spectral density of the bath, and find that their existence does not alter the dynamics to any significant extent as long as the associated reorganization energy is changed not too drastically. This suggests that adopting classical trajectory based ensembles in semiclassical simulations should not influence the coherence dynamics in any practical manner, even though the classical trajectories often yield spurious high frequency vibrational features in the spectral density.

• Advances in nano research
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• v.12 no.2
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• pp.213-221
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• 2022

Silicon carbide (SiC) is a binary carbon-silicon compound. In its two-dimensional form, monolayer SiC is composed of a monolayer carbon and silicon atoms constructed as a honeycomb lattice. SiC has recently been receiving increasing attention from researchers owing to its intriguing electronic properties. In this present work, SiC nanoribbons (SiCNRs) are modelled and simulated to obtain accurate electronic properties, which can further guide fabrication processes, through bandgap engineering. The primary objective of this work is to obtain the electronic properties of monolayer SiCNRs by applying numerical computation methods using nearest-neighbour tight-binding models. Hamiltonian operator discretization and approximation of plane wave are assumed for the models and simulation by applying the basis function. The computed electronic properties include the band structures and density of states of monolayer SiCNRs of varying width. Furthermore, the properties are compared with those of graphene nanoribbons. The bandgap of ASiCNR as a function of width are also benchmarked with published DFT-GW and DFT-GGA data. Our nearest neighbour tight-binding (NNTB) model predicted data closer to the calculations based on the standard DFT-GGA and underestimated the bandgap values projected from DFT-GW, which takes in account the exchange-correlation energy of many-body effects.

• Steel and Composite Structures
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• v.49 no.4
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• pp.361-380
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• 2023

A size dependent bending behavior of piezoelectrical flexoelectric layered perforated functionally graded (FG) composite nanobeam rested on an elastic foundation is investigated analytically. The composite beam is composed of regularly cutout FG core and two piezoelectric face sheets. The material characteristics is graded through the core thickness by power law function. Regular squared cutout perforation pattern is considered and closed forms of the equivalent stiffness parameters are derived. The modified nonlocal strain gradient elasticity theory is employed to incorporate the microstructure as well as nonlocality effects into governing equations. The Winkler as well as the Pasternak elastic foundation models are employed to simulate the substrate medium. The Hamiltonian approach is adopted to derive the governing equilibrium equation including piezoelectric and flexoelectric effects. Analytical solution methodology is developed to derive closed forms for the size dependent electromechanical as well as mechanical bending profiles. The model is verified by comparing the obtained results with the available corresponding results in the literature. To demonstrate the applicability of the developed procedure, parametric studies are performed to explore influences of gradation index, elastic medium parameters, flexoelectric and piezoelectric parameters, geometrical and peroration parameters, and material parameters on the size dependent bending behavior of piezoelectrically layered PFG nanobeams. Results obtained revealed the significant effects both the flexoelectric and piezoelectric parameters on the bending behavior of the piezoelectric composite nanobeams. These parameters could be controlled to improve the size dependent electromechanical as well as mechanical behaviors. The obtained results and the developed procedure are helpful for design and manufacturing of MEMS and NEMS.