High-Throughput Molecular Simulations for Gas Sorption in Polymers: Automated Workflows for Industrial Materials Design
Gas sorption in polymer matrices plays a critical role in many industrial applications, from gas separation membranes to food and pharmaceutical packaging. Understanding and predicting these phenomena requires molecular-level insights that account for polymer-gas interactions and potential matrix swelling effects.
In this webinar, we will present advanced, automated simulation workflows that combine Molecular Dynamics (MD) and Monte Carlo (MC) methods to predict gas sorption behavior accurately and efficiently in polymeric systems. By leveraging high-throughput automation, these workflows deliver statistically robust results while dramatically reducing user effort and time-to-results.
2083996100947731295
Tuesday, February 24, 2026 10 AM PST (US)/ 1 PM EST (US) / 19:00 CET (EU)
6306440709601617237
Wednesday, February 25, 2026 7 AM PST (US)/ 10 AM EST (US) / 16:00 CET (EU)
1886675545314165334
Thursday, February 26, 2026 08:00 CET (EU) / 12:30 IST (India) / 15:00 CST (China)/ 16:00 JST (Japan)
What you will learn:
How automated MD–MC workflows enable reliable prediction of gas sorption in polymers
Strategies for achieving robust statistical sampling through multiple independent configurations
How large-scale simulation campaigns are automatically generated, managed, and analyzed
Prediction of sorption isotherms and polymer swelling behavior
How molecular simulations can guide material selection, process optimization, and new materials design
How computational approaches can complement extensive experimental screening
Who should attend:
Materials scientists and polymer scientists
R&D professionals working on membranes, packaging, or gas separation materials
Industrial researchers seeking faster, more predictive material design workflows
Anyone interested in high-throughput molecular simulation and materials design modeling
Computational chemists and simulation specialists
Presented by Dr. Marianna Yiannourakou