Classical electrolytes consists of salts such as LiPF6 and solvents with high dielectric constants such as ethylene carbonate. Polymer electrolytes are considered as an alternative class of electrolytes since they are typically safer than classical electrolytes, and have the potential to be multifunctional. In addition, the polymer conformation changes in the presence of electrolyte, which influences the charge transport. In this project, the student will model the interaction of polymer chains with lithium-based salts using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). LAMMPS is a Sandia Laboratory-developed molecular modelling program that is able to model solid-state materials, soft matter, and coarse-grained systems.
Develop a model for the interaction of one polymer chain with cations and anions
Study the effect of polymer chain size and end-groups on the polymer chain conformation
Investigate the variation in confirmation as additional chains are added to model
Basic understanding of interaction between atoms and molecules