Related papers: Molecular Simulation of Thermo-osmotic slip
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
We investigate the dynamics of plasma-based acceleration processes with collisionless particle dynamics and non negligible thermal effects. We aim at assessing the applicability of fluid-like models, obtained by suitable closure assumptions…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
The dynamic behavior of the slip length in a fluid flow confined between atomically smooth surfaces is investigated using molecular dynamics simulations. At weak wall-fluid interactions, the slip length increases nonlinearly with the shear…
A comprehensive review of current analytical models, experimental techniques, and influencing factors is carried out to highlight the current challenges in this area. The study of fluid-solid boundary conditions has been ongoing for more…
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the electronic contributions to the various molecular structures…
The problem presented involves the development of a new analytical model for the general fluid-solid temperature jump. To the best of our knowledge, there are no analytical models that provide the accurate predictions of the temperature…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
In this review we discuss the recent progress in the simulation of soft active matter systems and in particular the hydrodynamics of microswimmers using the method of multiparticle collision dynamics, which solves the hydrodynamic flows…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
We discuss a methodology that could be gainfully exploited using easily measurable experimental quantities to ascertain if the ``no-slip" boundary condition is appropriate for the flows of fluids past a solid boundary.
To model isotropic homogeneous quantum turbulence in superfluid helium, we have performed Direct Numerical Simulations (DNS) of two fluids (the normal fluid and the superfluid) coupled by mutual friction. We have found evidence of strong…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
Simulations of the kinetic friction due to a layer of adsorbed molecules between two crystalline surfaces are presented. The adsorbed layer naturally produces friction that is consistent with Amontons' laws and insensitive to parameters…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
In Couette flow, the liquid atoms adjacent to a solid substrate may have a finite average tangential velocity relative to the substrate. This so-called slip has been frequently observed. However, the particular molecular-level mechanisms…