Advanced materials & chemicals

Accelerate discovery by computationally pre-screening materials before synthesis.

Improve materials and processes - understand and control performance limitations with atomic-level insight.

Predict fluid thermophysical and transport properties across wide temperature and pressure ranges.

Access advanced simulation via an intuitive platform — no programming required.

Water droplet on a polypropylene (PP) slab

Leading industrial innovators — from TotalEnergies and Saudi Aramco to Michelin and their leading academic partners — apply Materials Design simulation software to solve complex challenges in chemical processes, sustainable materials, and energy applications.

By combining first-principles quantum chemistry, atomistic simulations, and advanced force field modeling, they solve problems such as designing next-generation CO₂ capture solvents, unraveling the behavior of sulfur oxide impurities in supercritical environments, and predicting thermo-mechanical properties of bio-based polymers derived from renewable feedstocks.

These approaches enable accurate prediction of molecular interactions, reaction pathways, and structure–property relationships that would be difficult, costly, or impractical to obtain through experiment alone.

Why Materials Design?

Energy storage: Low-strain cathode materials, solid-state electrolytes and high-energy-density batteries.

Oil & Gas refining: HDS catalysts, CO₂ capture solvents, and process optimization.

Advanced alloys: Copper embrittlement & hydrogen diffusion analysis for failure prevention.

Polymer materials: De novo polymer design to accelerate materials discovery.

Electronics: Schottky barriers & thermoelectric properties.

Example applications

Case studies

TotalEnergies

TotalEnergies leverages Materials Design’s modeling technology to engineer next generation CO₂ capture solvents, as presented in a Materials Design webinar:

Saudi Aramco

From molecules to megaprojects: predicting risk before it happens.
Using quantum chemical and atomistic modeling, Saudi Aramco researchers unravel how sulfur oxide (SOₓ) impurities behave inside supercritical CO2 environments.

Reference:
Lujain Almuhaish, Hussam Attar, Faisal Abbas, Ricardo Costa, Muntathir Jumaah, Xavier Rozanska, Christian Canto Maya; March 15–19, 2026. "Molecular Modeling of SOX in Supercritical CO2 Environments." Proceedings of the CONFERENCE 2026. Houston, Texas. (pp. 1-15). AMPP.

Michelin

Michelin and CNRS researchers from the University of Clermont Ferrand combine experimental methods and molecular simulations to investigate the thermo-mechanical properties of various bio-based epoxy resins. The triglycidyl ether of phloroglucinol (TGEP) and diglycidyl ether of vanillyl alcohol (DGEVA), derived from renewable sources like wood dust and vanillin, were crosslinked with various amines, including aliphatic, cycloaliphatic, and cycloaromatic types. The PCFF+ force field was used to model molecular interactions, and the MedeA materials simulation environment and LAMMPS were employed in the simulations, combined with Differential Scanning Calorimetry (DSC). The molecular simulations were shown to reproduce experimentally observed variations in system properties as a function of the nature of the epoxy polymer and hardener, facilitating focused future research.

Reference: S. Laget et al. “Thermo-mechanical properties of sustainable resins through a combined experimental and molecular simulation approach” Polymer, 325, 128240

Product highlights

Predict accurately alloy stability, surface reactivity, and bonding in lightweight metals, ceramics, and protective coatings. Understand materials behavior at the electronic level with MedeA VASP.

Compute rapidly and reliably elastic moduli, thermal conductivity, and related properties — directly supporting aerospace materials qualification and certification requirements with MedeA MT (Mechanical & Thermal Properties).

Simulate mechanical behavior, diffusion processes, and failure mechanisms including hydrogen embrittlement and stress corrosion cracking — critical for materials safety and longevity, with MedeA LAMMPS.

Compute thermophysical properties of fuels, lubricants, and process fluids under extreme conditions. Predict performance and optimize formulations with MedeA LAMMPS and MedeA GIBBS.

Automate reproducible high-throughput screening workflows to accelerate materials discovery and candidate evaluation without coding, using graphical MedeA Flowcharts.

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