What You Will Learn:

Molecular Modeling Techniques for Polymer Design:
Gain insights into the power of model-building tools for constructing realistic models of complex systems like thermosets, micelles and lipids, semi-crystalline polymers, and reinforced polymer composites. We will showcase how molecular dynamics (MD) and Monte Carlo (MC) simulations, coupled with classical forcefields, enable the prediction of essential polymer properties such as mechanical behavior, solubility, gas transport, and swelling characteristics.
The Bicerano Methodology for Rapid Property Prediction:
Explore the Bicerano methodology, a Quantitative Structure-Property Relationship (QSPR) approach, which provides rapid and reliable property predictions based purely on polymer molecular structure. This method, introduced in the renowned work by Jozef Bicerano (Prediction of Polymer Properties, 3rd Edition), opens up new avenues for efficient polymer design [1].
Unlocking the Power of Data Science with a Comprehensive Polymer Database:
We will introduce the Polymer Expert database, a cutting-edge resource that houses over 1.1 million polymer entries, including biobased and synthetic variants. This extensive database allows researchers to quickly identify polymers with desired properties, speeding up the discovery of novel materials. Learn how data science and pre-computed databases can guide the design of polymers, even those derived from renewable, biobased starting points [2].
Bridging Prediction and Discovery:
The webinar will highlight how the integration of molecular modeling, QSPR methods, and big data tools can empower researchers to design polymers with tailored functionalities for specific applications, from sustainable materials to high-performance composites.

Who Should Attend:
This webinar is ideal for researchers, material scientists, engineers, and industry professionals involved in the design, development, and application of polymers in areas such as:

Polymer chemistry and engineering
Materials science and nanotechnology
Biobased and sustainable materials
Computational materials science and data-driven research

Why Attend:
This webinar will provide the tools and insights to enhance your polymer research and design using molecular modeling and data science, helping you create more efficient materials and explore new polymer applications.

References:
[1] Bicerano, J. (2002). Prediction of Polymer Properties, Third Edition (New York: Marcel Dekker, Inc.).
[2] Bicerano, J., Rigby, D., Freeman, C., Leblanc, B., & Aubry, J. (2024). Polymer Expert – A Software Tool for De Novo Polymer Design. Computational Materials Science, 235, p. 112810.

Selected Recent Publications in Computational Materials Science

Webinars