Novel potentials for the simulation of polyethylene and other polymeric systems

Abstract

Throughout the history of science, people have been developing models to explain reality. The advent of computer technology has made it possible to devise and implement incredibly complicated numerical models in a relatively short period of time; for example, three-body problems, impossible to solve analytically, becomes trivial to model with computers. Beyond three-body problems, computers have been instrumental in solving many-body problems, such as those encountered in the atomic interactions within materials. Since computer modeling of atomic systems does not predate computers, it is still in its childhood, requiring further investigations. In order to further the development of computer modeling and a general understanding of reality, novel model algorithms for the simulation of polymeric systems have been developed. The proposed algorithms are empirical in nature, having been derived from observed atomic and molecular behavior, owing little to subatomic theories. The algorithms were developed to model polyethylene but extensions are provided to allow possible generalization to any other polymeric system.