相关论文: Nanothermodynamic description and molecular simula…

We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

Nanofluidics has firmly established itself as a new field in fluid mechanics, as novel properties have been shown to emerge in fluids at the nanometric scale. Thanks to recent developments in fabrication technology, artificial nanofluidic…

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…

A physical mechanism has been proposed to describe the formation of a stable state of a nonwetting liquid after filling of a porous medium at an increased pressure with the subsequent reduction of the overpressure to zero. It has been shown…

Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…

We propose a particle-based method to simulate thin-film fluid that jointly facilitates aggressive surface deformation and vigorous tangential flows. We build our dynamics model from the surface tension driven Navier-Stokes equation with…

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 finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…

A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…

Nucleation and growth (N&G) - the emergence of a new phase within an initially homogeneous one - is one of the most important physical phenomena by which gas-liquid, liquid-liquid and solid-liquid phase separation takes place. Accordingly,…

Granular and nanoscale materials containing a relatively small number of constituents have been studied to discover how their properties differ from their macroscopic counterparts. These studies are designed to test how far the known…

The presented paper is an attempt to investigate the dynamical states of an hydrodynamical isothermal turbulent self-gravitating system using some powerful tools of the classical thermodynamics. Our main assumption, inspired by the work of…

We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…

We show how to construct non-equilibrium thermodynamics for systems too small to be considered thermodynamically in a traditional sense. Through the use of a non-equilibrium ensemble of many replicas of the system which can be viewed as a…

The van der Waals forces across a very thin liquid layer (nanofilm) in contact with a plane solid wall make the liquid nonhomogeneous. The dynamics of such flat liquid nanofilms is studied in isothermal case. The Navier-Stokes equations are…

We present an experimental study of a confined nanoflow, which is generated by a sphere oscillating in the proximity of a flat solid wall in a simple fluid. Varying the oscillation frequency, the confining length scale and the fluid mean…

Liquids in contact with solids are submitted to intermolecular forces making liquids heterogeneous and, in a mechanical model, the stress tensor is not any more spherical as in homogeneous bulks. The aim of this article is to show that a…

Nanoscopic pores are used in various systems to attract nanoparticles. In general the behaviour is a result of two types of interactions: the material specific affinity and the solvent-mediated influence also called the depletion force. The…

The engineering problems involving clay under non-isothermal conditions (e.g., geothermal energy harvest, landfill cover system, and nuclear waste disposal) are multiscale and multiphysics by nature. The nanoscale hydrodynamics of clay at…