Investigation of the physical properties of polymers by molecular dynamics and using LAMMPS (Review)

Abstract

The presence of polymers in all areas of human life has led to the need to create new polymers that meet new needs. There is a problem of limited resources in modern economics and ecology, so computer modeling methods become an alternative to experimental research of polymers. The LAMMPS software package allows to model physical systems of different complexity of the structure and the number of its constituent particles. He implements the molecular dynamics method for modeling the evolution of the system over time by integrating particle motion equations according to Newton's second law. The calculation of the physical properties of materials is based on the Lennard-Jones potential, which determines the nature of the interaction of particles of the system. Computer modeling of polymers has to begin with an accurate formulation of a research objective as the settlement model depends on the studied processes change of structure of a crystal lattice. Depending on the scale of the modelled system allocate two classes of polymeric models: atomistic and coarse-grained. The atomistic model allows to consider structure of material at the level of monomers, to study vibration and interaction of an unstructured polymeric system. They are limited in time and demand the powerful equipment. The coarse-grained model allows to investigate the generalized polymeric models for forecasting of structure of a polymeric system in the wide range of criteria and parameters. Properties of the analyzed system define in the accurate sequence: initialization of particle’s parameters, determination of lattice structure, adjustment of interaction parameters of particles, boundary conditions and variables, calculation modeling. After calculation the obtained data are analyzed to determination of the studied physical properties of polymers. Computer modeling is an effective way to investigate the physical properties of polymers, giving many opportunities for the development of materials science and new technologies.