How Molecular Dynamics Is Broadening Our Perspectives In Material Chemistry?


June 2021

A new methodology for a constantly more demanding world

The conception of new high-performance materials is undeniably at the forefront of nowadays environmental and societal expectations and this, in a large variety of applications. Driven by the need for new industrial development solutions for a constantly more demanding and challenging world, alternative innovations need to be brought to the table.

Molecular Dynamics (MD) simulations have every reason to be a part of this transition. This computer simulation method deals with the investigation of the physical movements of molecules at the atomistic scale. Modeling at the molecular scale makes it, inter alia, possible to enhance the in-depth understanding of the material as well as to predict the thermomechanical properties of future materials.

The benefits of a dual approach: experimental versus modeling

Taking into account the need to shorten development times, MD simulations could help cut down on cost and time by reducing the number of experiments. Implementing modeling as part of a research strategy is consistently done together with and alongside experimental manipulations. Back and forth between modeling and experiments are typically done to improve the relevance between simulated and experimental data – feeding off one another. While experimental data is needed to validate the models, computer methods could then help foresee new opportunities for innovation. This dynamic is at the core of a complete and peculiar methodology.

Insights from a molecular viewpoint 

Close collaboration with the Simatlab laboratory

Simatlab is a joint laboratory composed of both academic partners from the Chemical Institute of Clermont-Ferrand and industrial ones from Michelin. The laboratory is dedicated to the modeling of polymers at various scales of space and time. This multi-scale approach is used to better explain material properties from their molecular structure and their behavior at the atomistic scale.

Building on their scientific expertise, Simatlab has proven to be a key partner to SPECIFIC POLYMERS for the development of this modeling activity. With the first version of Simatlab coming to an end, SPECIFIC POLYMERS is proud to participate in the second installment of this fruitful collaboration.

Be a part of this new adventure!

SPECIFIC POLYMERS has thus recently introduced materials modeling to its research activities to facilitate the accelerated development of innovative high-performance materials This new activity was initiated by the RAPID project MARCHE > , in 2019, dedicated to the development of ultra-conductive coatings and followed by the RAPID project FOCEA > ; in 2020 on thermally stable resins for composites.
As of today, a broad variety of epoxies and cyanate esters resins have subsequently been modeled. Simulated bulk properties, in particular glass transition temperature and elastic moduli of such materials, are in good compliance with the awaited experimental ones. As research progresses in that respect, more complex simulations are being carried out. For instance, results regarding the modeling of hybrid materials are counted upon in the foreseeable future.


As one would expect, this modeling tool applies to a large range of applications and domains. This is why we are always looking forward to collaborating with partners anytime on this matter – reach out!

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