相关论文: Nanothermodynamic description and molecular simula…

Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are…

A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model, are used to carry out long (several $\mu$s) simulation and study folding transition and transport of proteins…

A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…

For an accurate description of nanofluidic systems, it is crucial to account for the transport properties of liquids at surfaces on sub-nanometer scales, where classical hydrodynamics fails due to the finite range of surface-liquid…

Fluids confined in nanopores are ubiquitous in nature and technology. In recent years, the interest in confined fluids has grown, driven by research on unconventional hydrocarbon resources -- shale gas and shale oil, much of which are…

We present a reduction-consistent and thermodynamically consistent formulation and an associated numerical algorithm for simulating the dynamics of an isothermal mixture consisting of $N$ ($N\geqslant 2$) immiscible incompressible fluids…

Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…

We experimentally investigate the dynamics of capillary-driven flows at the nanoscale, using an original platform that combines nanoscale pores and microfluidic features. Our results show a coherent picture across multiple experiments…

The mechanism of the collapse of the superhydrophobic state is elucidated for submerged nanoscale textures forming a three-dimensional interconnected vapor domain. This key issue for the design of nanotextures poses significant simulation…

A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…

Cells and other soft particles are often forced to flow in confined geometries in both laboratory and natural environments, where the elastic deformation induces an additional drag and pressure drop across the particle. In contrast with…

A dilute suspension of impurities in a low density gas is described by the Boltzmann and Boltzman-Lorentz kinetic theory. Scaling forms for the species distribution functions allow an exact determination of the hydrodynamic fields, without…

Experiments of water wicking in 1D silicon-dioxide nanochannels of heights 59 nm, 87 nm, 124 nm and 1015 nm are used to estimate the disjoining pressure of water which was found to be as high as ~1.5 MPa while exponentially decreasing with…

The thermodynamics framework of an interacting quantum gas trapped by an arbitrary external potential is reviewed. We show that for each confining potential, in the thermodynamic limit, there emerge "generalized" volume and pressure…

Besides its fundamental interest, understanding the dynamics of pair breaking in superconducting nanostructures is a central issue to optimize the performances of superconducting devices such as qubits or photon detectors. However, despite…

We consider a system of $N$ particles living on the noncommutative plane in the presence of a confining potential and study its thermodynamics properties. Indeed, after calculating the partition function, we determine the corresponding…

Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…

We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…

We perform an analytic study on the stochastic thermodynamics of a small classical particle trapped in a time dependent single-well potential in the highly underdamped limit. It is shown that the nonequilibrium probability density function…