Modal analysis of the thermal conductivity of nanowires: examining unique thermal transport features.

In this study, unique thermal transport features of nanowires over bulk materials are investigated using a combined analysis based on lattice dynamics and equilibrium molecular dynamics (EMD). The evaluation of the thermal conductivity (TC) of Lenard-Jones nanowires becomes feasible due to the multi-step normal mode decomposition (NMD) procedure implemented in the study. A convergence issue of the TC of nanowires is addressed by the NMD implementation for two case studies, which employ pristine nanowires (PNW) and superlattice nanowires. Interestingly, mode relaxation times at low frequencies of acoustic branches exhibit signs of approaching constant values, thus indicating the convergence of TC. The TC evaluation procedure is further verified by implementing EMD-based Green-Kubo analysis, which is based on a fundamentally different physical perspective. Having verified the NMD procedure, the non-monotonic trend of the TC of nanowires is addressed. It is shown that the principal cause for the observed trend is due to the competing effects of long wavelength phonons and phonon-surface scatterings as the nanowire's cross-sectional width is changed. A computational procedure is developed to decompose the different modal contribution to the TC of shell alloy nanowires (SANWs) using virtual crystal NMD and the Allen-Feldman theory. Several important conclusions can be drawn from the results. A propagons to non-propagons boundary appeared, resulting in a cut-off frequency (ω cut); moreover, as alloy atomic mass is increased, ω cut shifts to lower frequencies. The existence of non-propagons partly causes the low TC of SANWs. It can be seen that modes with low frequencies demonstrate a similar behavior to corresponding modes of PNWs. Moreover, lower group velocities associated with higher alloy atomic mass resulted in a lower TC of SANWs.

Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination.

Controlling charge transfer at a molecular scale is critical for efficient light harvesting, energy conversion, and nanoelectronics. Dipole-polarization electrets, the electrostatic analogue of magnets, provide a means for "steering" electron transduction via the local electric fields generated by their permanent electric dipoles. Here, we describe the first demonstration of the utility of anthranilamides, moieties with ordered dipoles, for controlling intramolecular charge transfer. Donor-acceptor dyads, each containing a single anthranilamide moiety, distinctly rectify both the forward photoinduced electron transfer and the subsequent charge recombination. Changes in the observed charge-transfer kinetics as a function of media polarity were consistent with the anticipated effects of the anthranilamide molecular dipoles on the rectification. The regioselectivity of electron transfer and the molecular dynamics of the dyads further modulated the observed kinetics, particularly for charge recombination. These findings reveal the underlying complexity of dipole-induced effects on electron transfer and demonstrate unexplored paradigms for molecular rectifiers.

Decorrelating a compressible turbulent flow: an experiment.

Floating particles that are initially distributed uniformly on the surface of a turbulent fluid, subsequently coagulate, until finally a steady state is reached. This being so, they manifestly form a compressible system. In this experiment, the information dimension D1, and the Lyapunov exponents of the coagulated floaters, is measured. The trajectories and the velocity fields of the particles are captured in a sequence of rapidly acquired images. Then the velocity sequence is randomly shuffled in time to generate new trajectories. This analysis mimics the Kraichnan ensemble and yields properties of a velocity correlation function that is delta correlated in time (but not in space). The measurements are compared with theoretical expectations and with simulations of Boffetta , that closely mimic the laboratory experiment reported here.

Power-law distributions of particle concentration in free-surface flows.

Particles floating on the surface of a turbulent incompressible fluid accumulate along string-like structures, while leaving large regions of the flow domain empty. This is reflected experimentally by a very peaked probability distribution function of c(r), the coarse-grained particle concentration at scale r, around c(r)=0, with a power-law decay over two decades of c(r), Pi(c(r)) proportional, variant c(r)(-beta(r)). The positive exponent beta(r) decreases with scale in the inertial range and stays approximately constant in the dissipative range, thus, indicating a qualitative difference between the dissipative and the inertial ranges of scales, also visible in the first moment of c(r).