Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study

We study within the many-body Green's function GW and Bethe-Salpeter approaches the neutral singlet excitations of the zinctetraphenylporphyrin and C70 fullerene donor-acceptor complex. The lowest transition is a charge-transfer excitation between the donor and the acceptor with an energy in excellent agreement with recent constrained density functional theory calculations. Beyond the lowest charge-transfer state, of which the energy can be determined with simple electrostatic models that we validate, the Bethe-Salpeter approach provides the full excitation spectrum. We evidence the existence of hot electron-hole states which are resonant in energy with the lowest donor intramolecular excitation and show an hybrid intramolecular and charge-transfer character, favouring the transition towards charge separation. These findings support the recently proposed scenario for charge separation at donor-acceptor interfaces through delocalized hot charge-transfer states.Comment: 9 pages, 4 figure

Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions

We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have devised scaling laws for transmission and reflection spectra, which allow us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those achievable with atomistic simulations. Our results indicate the characteristic size beyond which atomistic systems can be treated accurately by mesoscopic theories.Comment: 6 pages, 4 figure

Impact on floating membranes

When impacted by a rigid object, a thin elastic membrane with negligible bending rigidity floating on a liquid pool deforms. Two axisymmetric waves radiating from the impact point propagate. In the first place, a longitudinal wave front -- associated with in-plane deformation of the membrane and traveling at constant speed -- separates an outward stress free domain with a stretched but flat domain. Then, in the stretched domain a dispersive transverse wave travels at a wave speed that depends on the local stretching rate. We study the dynamics of this fluid-body system and we show that the wave dynamics is similar to the capillary waves that propagate at a liquid-gas interface but with a surface tension coefficient that depends on impact speed. We emphasize the role of the stretching in the membrane in the wave dynamics but also in the development of a buckling instability that give rise to radial wrinkles

Atomistic simulations of heat transport in real-scale silicon nanowire devices

Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in devices differs significantly from that of suspended extended nanowires, due to phonon scattering at the contact interfaces. We show that thermal conductance and the phonon transport regime can be tuned from ballistic to diffusive by varying the surface roughness of the nanowires and their length. In devices containing short crystalline wires phonon tunneling occurs and enhances the conductance beyond that of single contacts.Comment: 5 pages, 5 figure

Inviscid coalescence of drops

We study the coalescence of two drops of an ideal fluid driven by surface tension. The velocity of approach is taken to be zero and the dynamical effect of the outer fluid (usually air) is neglected. Our approximation is expected to be valid on scales larger than $\ell_{\nu} = \rho\nu^2/\sigma$, which is $10 nm$ for water. Using a high-precision boundary integral method, we show that the walls of the thin retracting sheet of air between the drops reconnect in finite time to form a toroidal enclosure. After the initial reconnection, retraction starts again, leading to a rapid sequence of enclosures. Averaging over the discrete events, we find the minimum radius of the liquid bridge connecting the two drops to scale like $r_b \propto t^{1/2}$

Rayleigh-B\'enard convection with a melting boundary

We study the evolution of a melting front between the solid and liquid phases of a pure incompressible material where fluid motions are driven by unstable temperature gradients. In a plane layer geometry, this can be seen as classical Rayleigh-B\'enard convection where the upper solid boundary is allowed to melt due to the heat flux brought by the fluid underneath. This free-boundary problem is studied numerically in two dimensions using a phase-field approach, classically used to study the melting and solidification of alloys, which we dynamically couple with the Navier-Stokes equations in the Boussinesq approximation. The advantage of this approach is that it requires only moderate modifications of classical numerical methods. We focus on the case where the solid is initially nearly isothermal, so that the evolution of the topography is related to the inhomogeneous heat flux from thermal convection, and does not depend on the conduction problem in the solid. From a very thin stable layer of fluid, convection cells appears as the depth -- and therefore the effective Rayleigh number of the layer increases. The continuous melting of the solid leads to dynamical transitions between different convection cell sizes and topography amplitudes. The Nusselt number can be larger than its value for a planar upper boundary, due to the feedback of the topography on the flow, which can stabilize large-scale laminar convection cells.Comment: 36 pages, 16 figure

Curvature singularity and film-skating during drop impact

We study the influence of the surrounding gas in the dynamics of drop impact on a smooth surface. We use an axisymmetric 3D model for which both the gas and the liquid are incompressible; lubrication regime applies for the gas film dynamics and the liquid viscosity is neglected. In the absence of surface tension a finite time singularity whose properties are analysed is formed and the liquid touches the solid on a circle. When surface tension is taken into account, a thin jet emerges from the zone of impact, skating above a thin gas layer. The thickness of the air film underneath this jet is always smaller than the mean free path in the gas suggesting that the liquid film eventually wets the surface. We finally suggest an aerodynamical instability mechanism for the splash.Comment: 5 figure