Sharif Digital Repository

A multiscale FD-KMC model has been developed to simulate the cyclic voltammetry test of a copper electrode in simple copper sulfate bath. In this coupled model, the FD code provides the cupric ion concentration on OHP for KMC code, while the KMC code provides the electrochemical properties of the copper electrode (surface activity and rate constants of redox reactions) as an input data for FD code. The changes in the electrode properties due to the atomistic phenomena (deposition dissolution and surface diffusion) have been studied for the present potentiodynamic system. The results showed that the CV process consists of some distinct stages, so that the electrode exhibits a specific... 

A novel method is used to link a 2D kinetic Monte Carlo code to a 1D finite difference code to construct a more realistic and efficient tool for simulating various electrochemical processes. This multiscale model is able to simulate the long-scale mass transfer of electroactive species in bath along with electrode surface phenomena at atomic scale simultaneously. An embedded atom method (EAM) has been used to evaluate the barrier energies of diffusion and redox reactions on electrode surface. The FD code provides the ion concentration on OHP for KMC code, while the KMC code provides the surface activity and rate constants of redox reactions as an input data for FD code. The electrochemical... 

The morphology of endothelial cells (ECs) may be an indication for determining atheroprone sites. Until now, there has been no clinical imaging technique to visualize the morphology of ECs in the arteries. The present study introduces a computational technique for determining the morphology of ECs. This technique is a multiscale simulation consisting of the artery scale and the cell scale. The artery scale is a fluid-structure interaction simulation. The input for the artery scale is the geometry of the coronary artery, that is, the dynamic curvature of the artery due to the cardiac motion, blood flow, blood pressure, heart rate, and the mechanical properties of the blood and the arterial...