Workflow for investigating thermodynamic, structural and energy properties of condensed polymer systems from Molecular Dynamics

Abstract

Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for modeling, simulating, and analyzing structural and thermodynamic response properties of poly-lactic-co-glycolic acid (PLGA), a well-studied and FDA approved material. We concatenate a battery of molecular dynamics, computational chemistry, highly parallel scripting, and analysis tools for generating properties of bulk polymers in the condensed phase. We provide the workflow leading to the glass transition temperature, enthalpy, density, isobaric heat capacity, thermal expansion coefficient, isothermal compressibility, bulk modulus, sonic velocity, cohesive energy, and solubility parameters. Calculated properties agree very well with experiments, when available. This methodology has been extended to a variety of polymer types and environments.