Related papers: Molecular Simulation of Thermo-osmotic slip
In this paper we consider the effect of surface heterogeneity on the slippage of fluid, using two complementary approaches. First, MD simulations of a corrugated hydrophobic surface have been performed. A dewetting transition, leading to a…
We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the…
Probing the fluid dynamics of thin films is an excellent tool to study the solid/liquid boundary condition. There is no need for external stimulation or pumping of the liquid due to the fact that the dewetting process, an internal…
Thermo-osmosis refers to fluid migration due to temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for several environmental and energy applications,…
We present mesoscopic simulations of the counterion-induced electroosmotic flow in different electrostatic coupling regimes. Two simulation methods are compared, Dissipative Particle Dynamics (DPD) and coupled Lattice-Boltzmann/Molecular…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
A slip model for gas flows in micro/nano-channels induced by external body forces is derived based on Maxwell's collision theory between gas molecules and the wall. The model modifies the relationship between slip velocity and velocity…
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
Thermal convection is observed in molecular dynamic simulation of a fluidized granular system of nearly elastic hard disks moving under gravity, inside a rectangular box. Boundaries introduce no shearing or time dependence, but the energy…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
Wetting is fundamental to many technological applications that involve the motion of the fluid-fluid interface on a solid. While static wetting is well understood in the context of thermodynamic equilibrium, dynamic wetting is more…
We present a comprehensive computational model to simulate the coupled dynamics of aqueous humor flow and heat transfer in the human eye. To manage the complexity of the model, we make significant efforts in meshing and efficient solution…
The paper develops a method for the numerical simulation of a free-surface flow of incompressible viscous fluid around a streamlined body. The body is a rigid stationary construction partially submerged in the fluid. The application we are…
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
Modeling of fluid flows requires corresponding adequate and effective approaches that would account for multiscale nature of the considered physics. Despite the tremendous growth of computational power in the past decades, modeling of fluid…
Patterned surfaces with large effective slip lengths, such as super-hydrophobic surfaces containing trapped gas bubbles, have the potential to greatly enhance electrokinetic phenomena. Existing theories assume either homogeneous flat…
The influence of periodic and random surface textures on the flow structure and effective slip length in Newtonian fluids is investigated by molecular dynamics (MD) simulations. We consider a situation where the typical pattern size is…