Molecular Dynamics Study of Stiffness in Polystyrene and Polyethylene

In this paper, we have studied polystyrene (PS) and polyethylene (PE) stiffness by 3-dimensional Langevin Molecular Dynamics simulation. Hard polymers have a very small bending, and thus, their end-to-end distance is more than soft polymers. Quantum dot lasers can be established as colloidal particles dipped in a liquid and grafted by polymer brushes to maintain the solution. Here by a study on molecular structures of PS and PE, we show that the principle reason lies on large phenyl groups around the backbone carbons of PS, rather than a PE with Hydrogen atoms. Our results show that the mean radius of PS random coil is more than PE which directly affects the quantum dot maintenance. In addition, effect of temperature increase on the mean radius is investigated. Our results show that by increasing temperature, both polymers tend to lengthen, and at all temperatures a more radius is predicted for PS rather than PE, but interestingly, with a difference in short and long chains. We show that stiffness enhancement is not the same at short and long polymers and the behavior is very different. Our results show a good consonance with both experimental and theoretical studies.