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

TL;DR

This paper presents a comprehensive workflow combining molecular dynamics and computational tools to analyze the thermodynamic, structural, and energy properties of condensed polymer systems, specifically focusing on PLGA.

Contribution

The work introduces an integrated protocol for modeling and analyzing polymer properties that aligns simulation results closely with experimental data.

Findings

Calculated properties match experimental data well.

Workflow is adaptable to various polymers and environments.

Provides detailed thermodynamic and structural insights.

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.