Application of Molecular Dynamics Modeling to Determine Physical and Chemical Properties of Polymer and Composite Materials

Abstract

This study explores an alternative to experimental approach for developing new polymeric materials through computer modeling of physical systems using molecular dynamics methods. Molecular dynamics is a powerful tool for predicting the physical, chemical, and mechanical properties of synthesized polymers. The paper provides an overview of different software for investigating the physical and mechanical properties of polymers and their composites, including force fields for describing the interaction of polymer atoms/molecules, various algorithms for constructing polymer structures, and their equilibration. The efficiency of different approaches to molecular dynamics modeling of polymeric and nanocomposite systems is analyzed. Molecular dynamics methods enhance the understanding of polymer behavior under various external conditions by analyzing the trajectory of atomic/molecular models and tracking and controlling all process parameters, capturing minimal structural changes. However, a notable disadvantage is the requirement for substantial computational resources. The study evaluates the results of molecular dynamics modeling, encompassing numerical investigations of thermal, mechanical, rheological, and tribological properties. Based on the comprehensive review, two molecular models of polyethylene are constructed and simulated using different force fields, employing the open-source molecular dynamic code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to determine the physical and mechanical properties of the material. It is established that, under appropriate application of molecular dynamics methods, results congruent with experimental data can be obtained. The obtained physical property values can subsequently be utilized in continuum modeling processes.