Related papers: Molecular dynamics study of the thermal conductivi…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
The thermal performance of high heat flux components in a fusion reactor could be enhanced significantly by the use of nanofluid coolants, suspensions of a liquid with low concentrations of solid nanoparticles. However, before they are…
We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…
We investigate through non-equilibrium Molecular Dynamics simulations the structure and flow of fluids in functionalized nanopores. The nanopores are modeled as cylindrical structures with solvophilic and solvophobic sites. Two fluids are…
Recent developments in nanoscale experimental techniques made it possible to utilize single molecule junctions as devices for electronics and energy transfer with quantum coherence playing an important role in their thermoelectric…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities with those obtained from previous coarse-grained equilibrium…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
In molecular dynamics simulations, nanochannel flows are usually driven by a constant force, that aims to represent a pressure difference between inlet and outlet, and periodic boundary conditions are applied in the streamwise direction…
We investigate the interplay of thermophoretic force and interfacial tension on the capillary filling dynamics of a Newtonian nanofluid in a microchannel. In our model, we also consider an intricate thermofluidic coupling by taking the…
Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
English version Forced convective heat transfer of two different nanofluids including AL$_2$O$_3$-water and CuO-water in laminar flow through square cross section duct under constant heat flux has been investigated. The Nusselt number and…
In the last two decades, a nanostructuring paradigm has been successfully applied in a wide range of thermoelectric materials, resulting in significant reduction in thermal conductivity and superior thermoelectric performance. These…
We present a model which deepens into the role that normal scattering has on the thermal conductivity in semiconductor bulk, micro and nanoscale samples. Thermal conductivity as a function of the temperature undergoes a smooth transition…
This extensive investigation explores the influence of inclined magnetic fields and radiative non-linear heat flux on the behavior of dusty hybrid nanofluids over stretching/shrinking wedges. Employing $Cu$-$SiO_2$ as a hybrid nanoparticle…
In this work, we will present a physically consistent theory to derive the governing equations of the Large Eddy Simulation (LES) framework based on first principles rather than the motivation to conduct computationally affordable…
Surface nanobubbles are complex micro- and nanoscale fluid systems. While thermodynamics is believed to dominate nanobubble dynamics, the precise mechanism by which nanobubble evolution is driven by thermodynamics remains unclear. It is…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to…