01 Sep Deployment of material modeling at SPECIFIC POLYMERS

Digital modeling as a driver for innovation in materials

To meet the environmental and societal expectations of future generations, and to always be one step ahead in innovation, SPECIFIC POLYMERS offers its expertise in the development of materials in different areas of activity: environment, energy, health and high-performance. To be able to develop these new materials, SP works in close collaboration with the Simatlab in Clermont-Ferrand, in order to numerically model the physical movements of molecules at an atomistic scale.

The Simatlab public-private research laboratory, created in 2017 by the Michelin Group and the Clermont-Ferrand Institute of Chemistry (ICCF) to work on the modeling the materials of the future. This collaboration has been renewed in 2021, its with the addition of the Clermont Ferrand University Hospital Centre. SPECIFIC POLYMERS is proud to participate in the second part of this successful consortium.

Due to the promising results in these first years, especially on high-performance materials (collaborative projects MARCHE, FOCEA, RECORT), new perspectives of modeling projects are thereby being considered.

Discover 2 scientific publications from 2022, of which Mathilde is an author, about her work in modeling:

– Molecular interactions at metal-liquid interfaces, The Journal of Chemical Physics, Volume 156, Issue 23 >

– Molecular simulations of the thermomechanical properties of epoxy-amine resins, ACS Omega, 7, 34, 30040–30050 >

Use of modeling in research for the materials of the future

Modeling has many benefits in the field of research.

The inclusion of molecular dynamics in the methods used in a research program has a significant advantage. Indeed, this method allows apprehending problems from a new angle. For instance, since analytical processes are sometimes very complex to set up, it is sometimes more advantageous to use modeling to pre-select adequate solutions. In the same way, technical constraints can slow down the implementationn of experiments (high temperature, toxicity, etc.). Modeling can then be a promising tool to represent a set of non-accessible parameters and thus allow to get a better understanding of the materials.

The permanent evolution of available technologies allows improving significantly the performances of innovative materials and to develop, in a customized way, specific technical solutions for each application.

The implementation of modeling in the framework of a research strategy is systematically done with, and in parallel with, experimental manipulations. Back and forth between modeling and experiments is usually done to improve the relevance between simulated and experimental data – feeding off each other.

Moreover, it is imperative today to shorten the development time of materials in order to meet the needs of the market using the best available materials and processes. Modeling has a real advantage in the industry sector because it enables saving time in research and accelerating the pre-selection of materials meeting the specifications targeted by the manufacturers.

This saving of experimental time allows us to be more competitive in terms of innovation by meeting the demands of tomorrow’s market, much more quickly.

In order to direct research towards the most promising solutions, the understanding of structure-property relationships through modeling is fundamental in materials development projects. The molecular modeling approach appears to be one of the most relevant solutions.

Molecular scale modeling allows, among other things, to deepen the understanding of the material and to predict the thermomechanical properties of future materials. Structure-properties links can also be put forward in a more accessible way than experimentally, thus helping to understand the final materials.

How is modeling used in SP projects?

These first years of collaboration with Simatlab were mainly focused on the sector of high-performance materials for aeronautics.

SPECIFIC POLYMERS is involved in many collaborative projects in the aerospace sector, in which materials are developed to meet a wide range of specification requirements

Molecular modeling is used in RAPID DGA projects, which aims to study the intensive use of numerical simulation to determine the relationships between the chemical structure of a coating or a material and its properties.

For instance, In the MARCHE project (Advanced Modeling of Conductive Coatings for Helicopters and Wind Turbines), modeling is used to formulate a conductive paint to protect structural composite parts from lightning strikes.

As a matter of fact,, many factors must be considered for the formulation of the conductive paint:

– Technical and mechanical constraints: weight, resistance to humidity, UV, erosion

– Environmental constraints: level of volatile organic compounds (VOC)

– Physico-chemical constraints: electrical resistivity.

Thanks to modeling, all these factors can be studied numerically by crossing data, which considerably reduces the number of analyses, and therefore the costs and development time.

Understanding the structure-property relationships through modeling will be fundamental to directing the experimental research towards the most promising solutions for the project.