The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a nanochannel is simulated by embedding the fluid particles in a uniform force field. Density, velocity and Temperature profiles across the channel are investigated. When particles will be inserted into the flow, it is expected that the...

a novel computational fluid dynamics and molecular kinetic theory (cfd-mk) method was developed to simulate the impingement of a nanodroplet onto a solid surface. a numerical solution of the navier–stokes equation using a volume-of-fluid (vof) technique was used to model nanodroplet deformation. dynamic contact angle during droplet impact was obtained by molecular kinetic theory. this dynamic c...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...

although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

despite providing robustness, high-gain observers impose a peaking phenomenon, which may cause instability, on the system states. in this paper, an adaptive saturation is proposed to attenuate the undesirable mentioned phenomenon in high-gain observers. a real-valued and differentiable sigmoid function is considered as the saturating element whose parameters (height and slope) are adaptively tu...

A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is for...