Plasmon resonances in metal nanoparticles provide a powerful way to amplify molecular circular dichroism (CD). In this paper, we use time-dependent density-functional theory to systematically investigate the CD enhanc...
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Plasmon resonances in metal nanoparticles provide a powerful way to amplify molecular circular dichroism (CD). In this paper, we use time-dependent density-functional theory to systematically investigate the CD enhancement of a molecule on a silver nanoparticle or sandwiched between two silver nanoparticles. We find that in both systems the enhancement increases roughly as the square root of the number of Ag atoms up to the considered 923-atom Ag particle. The enhancement in dimers is more significant. In addition, we analyze the influences of the molecular orientation, molecule-nanoparticle distance, and the molecular coverage on the CD enhancement.
The five-equation model of multi-component flows has been attracting much attention among researchers during the past twenty years for its potential in the study of the multi-component *** this paper,we employ a secon...
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The five-equation model of multi-component flows has been attracting much attention among researchers during the past twenty years for its potential in the study of the multi-component *** this paper,we employ a second order finite volume method with minmod limiter in spatial discretization,which preserves local extrema of certain physical quantities and is thus capable of simulating challenging test problems without introducing non-physical ***,to improve the numerical resolution of the solutions,the adaptive moving mesh strategy proposed in[Huazhong Tang,Tao Tang,Adaptive mesh methods for one-and two-dimensional hyperbolic conservation laws,SINUM,41:487-515,2003]is ***,the proposed method can be proved to be capable of preserving the velocity and pressure when they are initially constant,which is essential in material interface ***,several classical numerical examples demonstrate the effectiveness and robustness of the proposed method.
The past four years have witnessed booming progress in single-atom nanozymes(SANs),one of the newest generations of nanozymes with atomically dispersed metal sites for catalytic biomedical *** show distinct advantages...
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The past four years have witnessed booming progress in single-atom nanozymes(SANs),one of the newest generations of nanozymes with atomically dispersed metal sites for catalytic biomedical *** show distinct advantages over their nanoparticle-based counterparts,such as well-defined electronic/geometric structures and complete atomic utilization efficiency,thus offering opportunities to develop advanced nanozymes for practical *** atomically dispersed active centers in SANs could also facilitate the precise regulation of catalytic performance,while probing structure–activity relationship for in-depth understanding of *** this review,we first introduce the synthetic approaches,surface engineering,and characterization techniques of ***,we discuss the enzyme-like properties of SANs,including some strategies for boosting their catalytic ***,we present their biomedical applications,ranging from biosensors,antibacterial uses,antioxidants,to ***,the challenges and opportunities of SANs are prospected.
In this paper, we prove a sharp and strong non-uniqueness for a class of weak solutions to the three-dimensional magneto-hydrodynamic (MHD) system. More precisely, we show that any weak solution (Equation presented) i...
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Many configurations in plasma physics are axisymmetric, it will be more convenient to depict them in cylindrical coordinates compared with Cartesian coordinates. In this report, a gas-kinetic scheme for collisional Vl...
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Many configurations in plasma physics are axisymmetric, it will be more convenient to depict them in cylindrical coordinates compared with Cartesian coordinates. In this report, a gas-kinetic scheme for collisional Vlasov-Poisson equations in cylindrical coordinates is proposed,our algorithm is based on Strang splitting. The equation is divided into two parts, one is the kinetic transport-collision part solved by multiscale gas-kinetic scheme, and the other is the acceleration part solved by a Runge-Kutta solver. The asymptotic preserving property of whole algorithm is proved and it's applied on the study of charge separation problem in plasma edge and 1D Z-pinch configuration. Numerical results show it can capture the process from non-equilibrium to equilibrium state by Coulomb collisions, and numerical accuracy is obtained.
Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spi...
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Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spin–orbit coupling,and band *** provides an exciting playground for modulating their electronic properties in the two-dimensional(2D)***,we employ first-principles density functional theory(DFT)calculations by combining dispersion-corrected SCAN+rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural,thermodynamic,dynamical,mechanical,electronic,and thermoelectric properties of bulk and monolayer(one unit cell thick)A3SnO *** results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically ***,Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin–orbit coupling and inversion *** the other hand,monolayer Ba3SnO exhibits Dirac cone at the high-symmetryΓpoint due to the domination of band *** on the predicted electronic transport properties,it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.
We introduce a novel surface streamline generation algorithm for vector fields defined on curved surfaces and arbitrary manifolds. This algorithm performs the intersection calculation on curved surfaces with complex t...
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The discrete ordinates (SN ) method is a highly effective and accurate angular discretization method for the neutron transport equation, but suffers from the inherent ray effect in low-scattering regions. The first co...
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We examine electron kinetic effects in broadband-laser-driven back-stimulated Raman scattering(BSRS)bursts using particle-in-cell *** bursts occur during the nonlinear stage,causing reflectivity spikes and generating ...
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We examine electron kinetic effects in broadband-laser-driven back-stimulated Raman scattering(BSRS)bursts using particle-in-cell *** bursts occur during the nonlinear stage,causing reflectivity spikes and generating large numbers of hot ***-duration simulations are performed to observe burst events,and a simplified model is developed to eliminate the interference of the broadband laser’s random intensity *** the simplified model,we isolate and characterize the spectrum of electron plasma *** spectrum changes from a sideband structure to a turbulence-like structure during the burst.A significant asymmetry in the spectrum is *** asymmetry is amplified and transferred to electron phase space by high-intensity broadband laser pulses,leading to violent vortex-merging and generation of hot *** proportion of hot electrons increases from 6.76%to 14.7%during a single violent burst *** demonstrate that kinetic effects profoundly influence the BSRS evolution driven by broadband lasers.
This paper is concerned with the large-time behavior of solutions to the Cauchy problem of a one-dimensional viscous radiative and reactive *** on the elaborate energy estimates,we develop a new approach to derive the...
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This paper is concerned with the large-time behavior of solutions to the Cauchy problem of a one-dimensional viscous radiative and reactive *** on the elaborate energy estimates,we develop a new approach to derive the upper bound of the absolute temperature by avoiding the use of auxiliary functions Z(t)and W(t)introduced by Liao and Zhao[*** Equations,2018,265(5):2076-2120].Our results also improve upon the results obtained in Liao and Zhao[*** Equations,2018,265(5):2076-2120].
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