Molecular simulations involving various potential functions and integration methods
MetadataShow full item record
This thesis focuses on molecular dynamics simulations utilizing different integration methods and analytic potential models. A model involving the elastic potential, a model utilizing the Lennard-Jones potential, and a model that combines the two are presented using a symplectic and non-symplectic integration scheme for each model. Changes in the energy of the system are tracked in order to observe any potential drift in total energy, and tradeoffs between accuracy and computational efficiency among the different models and integration schemes employed are explored. The size of the system is varied as well to gauge the impact of system size on a simulation's run time.