MedeA Training: Multiscale Modeling of Polymers Using the MedeA Environment
Today a great variety of polymers finds wide use in industrial applications. MedeA provides a broad and powerful pallet of tools to model the structure and properties of these materials. In this training session you will learn how to build models of polymers, and how to use the MedeA tool suite to simulate polymeric systems and analyze their structures and properties. We will demonstrate how to build both atomistic and coarse-grained models of polymers using the amorphous builder, and how to run simulations with the LAMMPS and Gibbs molecular dynamics and Monte Carlo codes. In addition, we will cover how to convert atomistic to coarse-grained models and we will review the suite of atomistic and coarse-grained forcefields available for polymers in the MedeA environment. Finally, we will demonstrate how to compute the parameter values commonly used to characterize polymers.
Dr. Marianna Yiannourakou is a senior research scientist and developer at Materials Design. Her focus is on property prediction of fluids (soft matter in general) using classical molecular simulations
Senior Software Engineer in Contract Research & Development
In 2019 Jorg joined Materials Design, where he is involved in the development of the MedeA software particularly with user interface design, mesoscale simulations and machine-learned potentials.