Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics.

In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid (LL) interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial tension and the free energy to completely isolate the two liquids using both a mechanical and thermodynamic approach. Using the mechanical approach, we obtained a stress distribution around a quasi-one-dimensional EMD system with a flat LL interface. From the stress distribution, we calculated the LL interfacial tension based on Bakker's equation, which uses the stress anisotropy around the interface, and measured how it varied with miscibility.

Lattice thermal conductivity and mechanical properties of the single-layer penta-NiN explored by a deep-learning interatomic potential.

Penta-NiN, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly generated from molecular dynamics (AIMD) data and then utilized for classical molecular dynamics simulations. The DLP's accuracy is verified, showing strong agreement with AIMD results.

Vapor Nanobubbles around Heated Nanoparticles: Wetting Dependence of the Local Fluid Thermodynamics and Kinetics of Nucleation.

Plasmonic nanobubbles are composite objects resulting from the interaction between light and metallic nanoparticles immersed in a fluid. Plasmonic nanobubbles have applications in photothermal therapies, drug delivery, microfluidic manipulations, and solar energy conversion. Their early formation is, however, barely characterized due to the short time and length scales relevant to the process.

Enhanced Heat Flow between Charged Nanoparticles and an Aqueous Electrolyte.

Heat transfer through the interface between a metallic nanoparticle and an electrolyte solution has great importance in a number of applications, ranging from nanoparticle-based cancer treatments to nanofluids and solar energy conversion devices. However, the impact of the surface charge and dissolved ions on heat transfer has been scarcely explored so far. In this study, we compute the interface thermal conductance between hydrophilic and hydrophobic charged gold nanoparticles immersed in an electrolyte using equilibrium molecular dynamics simulations.

Complex coupling between surface charge and thermo-osmotic phenomena.

Thermo-osmotic flows, generated at liquid-solid interfaces by thermal gradients, can be used to produce electric currents from waste heat on charged surfaces. The two key parameters controlling the thermo-osmotic current are the surface charge and the interfacial enthalpy excess due to liquid-solid interactions. While it has been shown that the contribution from water to the enthalpy excess can be crucial, how this contribution is affected by surface charge remained to be understood.

Full thermoelectric characterization of a single molecule.

Molecules are predicted to be chemically tunable towards high thermoelectric efficiencies and they could outperform existing materials in the field of energy conversion. However, their capabilities at the more technologically relevant temperature of 300 K are yet to be demonstrated. A possible reason could be the lack of a comprehensive technique able to measure the thermal and (thermo)electrical properties, including the role of phonon conduction.

Giant slip length at a supercooled liquid-solid interface.

The effect of temperature on friction and slip at the liquid-solid interface has attracted attention over the last 20 years, both numerically and experimentally. However, the role of temperature on slip close to the glass transition has been less explored. Here we use molecular dynamics to simulate a bidisperse atomic fluid, which can remain liquid below its melting point (supercooled state), to study the effect of temperature on friction and slip length between the liquid and a smooth apolar wall in a broad range of temperatures.

Size-dependent effects of the thermal transport at gold nanoparticle-water interfaces.

The transfer of heat from a plasmonic nanoparticle to its water environment has numerous applications in the fields of solar energy conversion and photothermal therapies. Here, we use nonequilibrium molecular dynamics to investigate the size dependence of the interfacial thermal conductance of gold nanoparticles immersed in water and with tunable wettability. The interfacial thermal conductance is found to increase when the nanoparticle size decreases.

Molecular electronic refrigeration against parallel phonon heat leakage channels.

Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of some recently synthesized oligophenylenes (OPE3) using the Density Functional based Tight-Binding (DFTB) method within Non-Equilibrium Green's Function Theory (NEGF). We analyze the Peltier cooling power for these molecular junctions as function of a bias voltage and investigate the parameters that lead to optimal cooling performance.

Electron-phonon effects on the photoacoustic response of gold core-silica shell nanoparticles: From the linear regime to nanocavitation.

Coating gold nanostructures with a silica shell has been long considered for biomedical applications, including photoacoustic imaging. Recent experimental and modeling investigations reported contradicting results concerning the effect of coating on the photoacoustic response of gold nanostructures. Enhanced photoacoustic response is generally attributed to facilitated heat transfer at the gold/silica/water system.

Fast and versatile thermo-osmotic flows with a pinch of salt.

Thermo-osmotic flows - flows generated in micro and nanofluidic systems by thermal gradients - could provide an alternative approach to harvest waste heat. However, such use would require massive thermo-osmotic flows, which are up to now only predicted for special and expensive materials. Thus, there is an urgent need to design affordable nanofluidic systems displaying large thermo-osmotic coefficients.

Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations.

Nanofluids-dispersions of nanometer-sized particles in a liquid medium-have been proposed for a wide variety of thermal management applications. It is known that a solid-like nanolayer of liquid of typical thicknesses of 0.5-1 nm surrounding the colloidal nanoparticles can act as a thermal bridge between the nanoparticle and the bulk liquid.

Fast increase of nanofluidic slip in supercooled water: the key role of dynamics.

Nanofluidics is an emerging field offering innovative solutions for energy harvesting and desalination. The efficiency of these applications depends strongly on liquid-solid slip, arising from a favorable ratio between viscosity and interfacial friction. Using molecular dynamics simulations, we show that wall slip increases strongly when water is cooled below its melting point.

Giant Thermoelectric Response of Nanofluidic Systems Driven by Water Excess Enthalpy.

Nanofluidic systems could in principle be used to produce electricity from waste heat, but current theoretical descriptions predict a rather poor performance as compared to thermoelectric solid materials. Here we investigate the thermoelectric response of NaCl and NaI solutions confined between charged walls, using molecular dynamics simulations. We compute a giant thermoelectric response, 2 orders of magnitude larger than the predictions of standard models.

Large effect of lateral box size in molecular dynamics simulations of liquid-solid friction.

Molecular dynamics simulations are a powerful tool to characterize liquid-solid friction. A slab configuration with periodic boundary conditions in the lateral dimensions is commonly used, where the measured friction coefficient could be affected by the finite lateral size of the simulation box. Here we show that for a very wetting liquid close to its melting temperature, strong finite size effects can persist up to large box sizes along the flow direction, typically ∼30 particle diameters.

Thermal transport at a nanoparticle-water interface: A molecular dynamics and continuum modeling study.

Heat transfer between a silver nanoparticle and surrounding water has been studied using molecular dynamics (MD) simulations. The thermal conductance (Kapitza conductance) at the interface between a nanoparticle and surrounding water has been calculated using four different approaches: transient with/without temperature gradient (internal thermal resistance) in the nanoparticle, steady-state non-equilibrium, and finally equilibrium simulations. The results of steady-state non-equilibrium and equilibrium are in agreement but differ from the transient approach results.

Understanding Fast and Robust Thermo-osmotic Flows through Carbon Nanotube Membranes: Thermodynamics Meets Hydrodynamics.

Following our recent theoretical prediction of the giant thermo-osmotic response of the water-graphene interface, we explore the practical implementation of waste heat harvesting with carbon-based membranes, focusing on model membranes of carbon nanotubes (CNT). To that aim, we combine molecular dynamics simulations and an analytical model considering the details of hydrodynamics in the membrane and at the tube entrances. The analytical model and the simulation results match quantitatively, highlighting the need to take into account both thermodynamics and hydrodynamics to predict thermo-osmotic flows through membranes.

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young-Laplace Equation.

We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a solid substrate. The behavior of a water nanodroplet on a silicon surface is simulated with molecular dynamics. An external field with varying strength is applied on the system to tune the solid-liquid interfacial contact area.

What Controls Thermo-osmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics.

Thermo-osmotic and related thermophoretic phenomena can be found in many situations from biology to colloid science, but the underlying molecular mechanisms remain largely unexplored. Using molecular dynamics simulations, we measure the thermo-osmosis coefficient by both mechanocaloric and thermo-osmotic routes, for different solid-liquid interfacial energies. The simulations reveal, in particular, the crucial role of nanoscale interfacial hydrodynamics.

Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field.

Glass formers exhibit a viscoelastic behavior: at the laboratory time scale, they behave like (glassy) solids at low temperatures and like liquids at high temperatures. Based on this observation, elastic models relate the long time supercooled dynamics to short time elastic properties of the supercooled liquid. In the present work, we assess the validity of elastic models for the shear viscosity and the α-relaxation time of supercooled water, using molecular dynamics simulations with the TIP4P/2005f force field over a wide range of temperatures.

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.

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.

Decoupling of viscosity and relaxation processes in supercooled water: a molecular dynamics study with the TIP4P/2005f model.

During the last few decades, many experimental and numerical studies have tried to understand the special dynamics of water at low temperatures by measuring structural relaxation times or shear viscosity, but their conclusions strongly depended on the chosen observable and on the range of temperatures considered. Moreover, recent work [J. Chem.

Ballistic heat transport in laser generated nano-bubbles.

Nanobubbles generated by laser heated plasmonic nanoparticles are of interest for biomedical and energy harvesting applications. Of utmost importance is the maximal size of these transient bubbles. Here, we report hydrodynamic phase field simulations of the dynamics of laser induced nanobubbles, with the aim to understand which physical processes govern their maximal size.