Materials Modeling and Simulations Webinar - 22-02-2017
Topic: Modeling Packaging Materials using MAPS
This is part of Scienomics' monthly web seminar series which covers all aspects of Materials Science modeling and simulations with MAPS software platform including strategic application of M&S tools to solve business critical scientific challenges. If you are interested in previously recorded webinars, please email firstname.lastname@example.org.
Packaging Materials are an important class of complex materials, often involving polymers. Properties of interest are the mechanical stability and often the permeability of small molecules through the packaging. The permeability of small penetrant molecules in polymer materials is also important for other applications, e.g., fuel cells and gas separation. Polyethylene (PE) is widely used for packaging materials and its barrier properties towards penetrants such as oxygen and water is a factor that determines the shelf-life of the packaged product. It is therefore important to identify the polymer properties that affect the permeation of penetrants. This will assist in developing new polymers and polymer composites that have desired barrier properties.
In this webinar we will demonstrate how to build complex polymers in MAPS, for example a copolymer of a Cyclic Olefin Copolymer with Polyethylene. Molecular Dynamics simulations will be performed to study the elastic properties of the polymer, including the Young's Modulus and the Yield point. Furthermore the absorption and diffusion of gas molecules in the polymer will be studied, using a combination of Monte Carlo and Molecular Dynamics simulations.
These examples will outline the typical workflow of BUILD > SIMULATE > ANALYZE within Scienomics' MAPS multiscale platform.
We will be pleased to have you with us!