Polymers are at the heart of modern materials science, driving innovation across industries ranging from packaging and electronics to medicine and energy. These versatile materials come with a wide range of properties that can be tailored for specific applications. However, designing new polymers with desired functionalities can be a complex and time-consuming process. This webinar explores how molecular modeling and data science are revolutionizing the way we predict and design polymers, significantly accelerating material discovery and optimization.
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 3,055,140 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.
Webinar Sessions
Tuesday, January 28th:
Live Q&A
10:00 AM PST (USA)
1:00 PM EST (USA)
19:00 CET (EUROPE)
Wednesday, January 29th:
Live Q&A
07:00 AM PST (USA)
10:00 AM EST (USA)
16:00 CET (EUROPE)
20:30 IST (INDIA)
Thursday, January 30th:
08:00 CET (EUROPE)
12:30 IST (INDIA)
15:00 CST (CHINA)
16:00 JST (JAPAN)
*Recording and Slides
Registrations will also include a link to the recording and slides after the sessions end.
Speaker
Dr. Marianna Yiannourakou
Dr. Marianna Yiannourakou leads product management at Materials Design, Sarl, leveraging her expertise in fluid and soft matter simulations to develop innovative, high-performance software for property prediction. Marianna holds a Chemical Engineering PhD from the National Technical University of Athens and is widely published in fluid and condensed matter simulation
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