Using simulation to predict migration and permeation through polymeric packaging

Predicting molecular migration through polymeric packaging material assists in the rational design of materials and additives significantly. Simcenter Culgi software, part of the Siemens Xcelerator portfolio, provides understanding of the migration mechanism on a molecular level.

Various properties of substances within packaging materials can be calculated using Simcenter Culgi software. These are essential for approving the packaging material according to European Union (EU) regulations and are important input parameters for macroscopic permeation models.

Simcenter Culgi offers an extensive suite of algorithms and a variety of applications

Simcenter Culgi includes permeation-relevant chemical modeling for all scales (quantum, molecular, mesoscopic and macroscopic), with an extensive suite of algorithms for chemical informatics and data-driven modeling. The software can be used for a variety of applications:

• Understanding the diffusion mechanism on a molecular level
• Calculating material and migrant-specific parameters required in macroscopic transport models
• Extending validated experiments to comply with EU and American regulations
• Optimizing materials for specific permeation challenges
• Cost-effectively modeling claimed compositions in patent literature based only on a provided chemical composition

Download the white paper to learn more on how to comply with packaging standards via simulation.