Thermal transport at a solid-nanofluid interface: from increase of thermal resistance towards a shift of rapid boiling.

We use molecular dynamics simulations to investigate interfacial thermal transport between an ethanol suspension containing gold atomic clusters and a gold surface, using both realistic and simplified molecular models of nanoparticles. The interfacial thermal conductance was determined via a thermal relaxation method for a variety of nanoparticle-nanoparticle and nanoparticle-surface interaction strengths. The Kapitza resistance is found to increase due to the presence of nanoparticles in the vicinity of the solid-liquid interface. The heat flow from the solid to the nanoparticles is separated from its counterpart from the solid to the liquid to discriminate their respective contribution to the total heat current. A per-vibrational-mode analysis highlights a shift of major heat carriers from low frequencies towards higher frequencies due to the coupling of the internal nanoparticle dynamics to the gold surface, in addition to stronger particle-surface interactions. Finally, we demonstrate that the increase of the Kapitza resistance significantly shifts the nanofluid/solid surface explosive boiling temperature to higher temperatures compared to pure ethanol.

Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory.

We study the role of solid-liquid interface thermal resistance (Kapitza resistance) on the evaporation rate of droplets on a heated surface by using a multiscale combination of molecular dynamics (MD) simulations and analytical continuum theory. We parametrize the nonbonded interaction potential between perfluorohexane (C6F14) and a face-centered-cubic solid surface to reproduce the experimental wetting behavior of C6F14 on black chromium through the solid-liquid work of adhesion (quantity directly related to the wetting angle). The thermal conductances between C6F14 and (100) and (111) solid substrates are evaluated by a nonequilibrium molecular dynamics approach for a liquid pressure lower than 2 MPa. Finally, we examine the influence of the Kapitza resistance on evaporation of droplets in the vicinity of a three-phase contact line with continuum theory, where the thermal resistance of liquid layer is comparable with the Kapitza resistance. We determine the thermodynamic conditions under which the Kapitza resistance plays an important role in correctly predicting the evaporation heat flux.

Thermal Transport at Solid-Liquid Interfaces: High Pressure Facilitates Heat Flow through Nonlocal Liquid Structuring.

The integration of three-dimensional microelectronics is hampered by overheating issues inherent to state-of-the-art integrated circuits. Fundamental understanding of heat transfer across soft-solid interfaces is important for developing efficient heat dissipation capabilities. At the microscopic scale, the formation of a dense liquid layer at the solid-liquid interface decreases the interfacial heat resistance. We show through molecular dynamics simulations of n-perfluorohexane on a generic wettable surface that enhancement of the liquid structure beyond a single adsorbed layer drastically enhances interfacial heat conductance. Pressure is used to control the extent of the liquid layer structure. The interfacial thermal conductance increases with pressure values up to 16.2 MPa at room temperature. Furthermore, it is shown that liquid structuring enhances the heat-transfer rate of high-energy lattice waves by broadening the transmission peaks in the heat flux spectrum. Our results show that pressure is an important external parameter that may be used to control interfacial heat conductance at solid-soft interfaces.

Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity.

Understanding the design rules to obtain materials that enable a tight control of phonon transport over a broad range of frequencies would aid major developments in thermoelectric energy harvesting, heat management in microelectronics, and information and communication technology. Using atomistic simulations we show that the metamaterials approach relying on localized resonances is very promising to engineer heat transport at the nanoscale. Combining designed resonant structures to alloying can lead to extremely low thermal conductivity in silicon nanowires. The hybridization between resonant phonons and propagating modes greatly reduces the group velocities and the phonon mean free paths in the low frequency acoustic range below 4 THz. Concurrently, alloy scattering hinders the propagation of high frequency thermal phonons. Our calculations establish a rationale between the size, shape, and period of the resonant structures, and the thermal conductivity of the nanowire, and demonstrate that this approach is even effective to block phonon transport in wavelengths much longer than the size and period of the surface resonant structures. A further consequence of using resonant structures is that they are not expected to scatter electrons, which is beneficial for thermoelectric applications.

Functionalization mediates heat transport in graphene nanoflakes.

The high thermal conductivity of graphene and few-layer graphene undergoes severe degradations through contact with the substrate. Here we show experimentally that the thermal management of a micro heater is substantially improved by introducing alternative heat-escaping channels into a graphene-based film bonded to functionalized graphene oxide through amino-silane molecules. Using a resistance temperature probe for in situ monitoring we demonstrate that the hotspot temperature was lowered by ∼28 °C for a chip operating at 1,300 W cm(-2). Thermal resistance probed by pulsed photothermal reflectance measurements demonstrated an improved thermal coupling due to functionalization on the graphene-graphene oxide interface. Three functionalization molecules manifest distinct interfacial thermal transport behaviour, corroborating our atomistic calculations in unveiling the role of molecular chain length and functional groups. Molecular dynamics simulations reveal that the functionalization constrains the cross-plane phonon scattering, which in turn enhances in-plane heat conduction of the bonded graphene film by recovering the long flexural phonon lifetime.

Ultracompact interference phonon nanocapacitor for storage and lasing of coherent terahertz lattice waves.

We introduce a novel ultracompact nanocapacitor of coherent phonons formed by high-finesse interference mirrors based on atomic-scale semiconductor metamaterials. Our molecular dynamics simulations show that the nanocapacitor stores coherent monochromatic terahertz lattice waves, which can be used for phonon lasing-the emission of coherent phonons. Either one- or two-color phonon emission can be realized depending on the geometry of the nanodevice. The two-color regime of the interference phonon nanocapacitor originates from the different incidence-angle dependence of the transmission of longitudinal and transverse phonons at the respective interference antiresonances. Coherent phonon storage can be achieved by an adiabatic cooling the nanocapacitor initially thermalized at room temperature or by the pump-probe optical technique. The linewidth narrowing and the computed relative phonon participation number confirm strong phonon confinement in the ultracompact interference nanocavity by an extremely small amount of resonance defects. The emission of coherent terahertz acoustic beams from the nanocapacitor can be realized by applying a tunable reversible stress, which shifts the frequencies of the interference antiresonances.

Diamond-Structured Photonic Crystals with Graded Air Spheres Radii.

A diamond-structured photonic crystal (PC) with graded air spheres radii was fabricated successfully by stereolithography (SL) and gel-casting process. The graded radii in photonic crystal were formed by uniting different radii in photonic crystals with a uniform radius together along the Г­Ð¥ direction. The stop band was observed between 26.1 GHz and 34.3 GHz by reflection and transmission measurements in the direction. The result agreed well with the simulation attained by the Finite Integration Technique (FIT). The stop band width was 8.2 GHz and the resulting gap/midgap ratio was 27.2%, which became respectively 141.4% and 161.9% of the perfect PC. The results indicate that the stop band width of the diamond-structured PC can be expanded by graded air spheres radii along the Г­Ð¥ direction, which is beneficial to develop a multi bandpass filter.