Related papers: Molecular Simulation of Thermo-osmotic slip
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
Thermoacoustic oscillations have been one of the most exciting discoveries of the physics of fluids in the 19th century. Since its inception, scientists have formulated a comprehensive theoretical explanation of the basic phenomenon which…
Considering turbulence is crucial to understanding clouds. However, covering all scales involved in the turbulent mixing of clouds with their environment is computationally challenging, urging the development of simpler models to represent…
The slip phenomena in thin polymer films confined by either flat or periodically corrugated surfaces are investigated by molecular dynamics and continuum simulations. For atomically flat surfaces and weak wall-fluid interactions, the shear…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
The oscillatory flow around a spherical object lying on a rough bottom is investigated by means of direct numerical simulations of continuity and Navier-Stokes equations. The rough bottom is simulated by a layer/multiple layers of spherical…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
Despite the ubiquity of fluid flows interacting with porous and elastic materials, we lack a validated non-empirical macroscale method for characterizing the flow over and through a poroelastic medium. We propose a computational tool to…
Molecular simulation study of the heat capacity of metastable water between 100K and 300K Molecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These…
A fluid, with broken time-reversal symmetry, would exhibit odd transport coefficients, such as odd viscosity, thermal conductivity and diffusion coefficient, which may fundamentally alter the fluid properties and significantly influence the…
The dynamics of a thin layer of liquid, between a flat solid substrate and an infinitely-thick layer of saturated vapor, is examined. The liquid and vapor are two phases of the same fluid, governed by the diffuse-interface model. The…
Using Couette and Poiseuille flow, we extract the temperature dependence of the slip length, $\delta$, from molecular dynamics simulations of a coarse-grained polymer model in contact with an attractive, corrugated surface. $\delta$ is…
When a liquid droplet is located above a super-hydrophobic surface, it only barely touches the solid portion of the surface, and therefore slides very easily on it. More generally, super-hydrophobic surfaces have been shown to lead to…
The dewetting of thin nanofilms is significantly impacted by thermal fluctuations, liquid-solid slip, and disjoining pressure, which can be described by lubrication equations augmented by appropriately scaled noise terms, known as…
In this work, we investigate the effect of the hydrodynamic wall-fluid friction in electro-osmotic flows. First, we present the solution to the electro-hydrodynamic equation for the electro-osmotic velocity profile, which is derived for an…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
Using an adiabatic approximation method, which searches for Tomlinson model-like instabilities for a simple but still realistic model for two crystalline surfaces in the extremely light contact limit, with mobile molecules present at the…
A new method is presented for mesoscopic simulations of particle dispersions in nematic liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions…
We present a novel method to interpolate smoke and liquid simulations in order to perform data-driven fluid simulations. Our approach calculates a dense space-time deformation using grid-based signed-distance functions of the inputs. A key…