A molecular dynamics simulation of the effect of shear on molecular orientation

The focus of this work is the investigation of the effect of shear produced by buoyancy-induced convection on the orientation of rod-like molecules. The prob-lem is a mathematical simulation of a physical problem dealing with the growth of a polymer film which is under examination for use in fiber optic communication. The Molecular Dynamics simulation method was employed to solve the problem. A computer program was developed to implement the simulation and the details of the simulation development are discussed. The results of the atomic simulations that were used to validate the code are presented first. The simulation results for molecules and mixtures of molecules and atoms are then presented. It was determined that the shear caused by the velocity field does have an effect on the orientation of the rod-like molecules. However, the magnitude of this effect was seen to be sensitive to the type of the molecule, the concentration of the solution, and the properties of the wall.