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 Recent Webinar: 

Development of New Solvents for CO2 Capture Using Molecular Simulations

MedeA Environment

The Most Comprehensive Atomistic Modeling and Simulation Software for Materials Science

MedeA is the leading environment for the atomistic simulation of materials. MedeA enables professional, day-to-day deployment of atomic-scale and nano-scale computations for materials engineering, materials optimization and materials discovery. In MedeA, world-class simulation engines are integrated with elaborate property prediction modules, experimental databases, structure builders and analysis tools, all in one user-friendly environment.

Trusted by thousands of users in over 600 commercial, government, and academic institutions.

Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS.
-Michael L. Zerkle, Ph.D., Senior Advisor,
Reactor Physics Methods Development,
Naval Nuclear Laboratory
“I like MedeA, it gives me more time to think.”

-Ryoji Asahi 

Toyota Central Research and Development Laboratories, Nagoya, Japan

We are currently working with industrial partners to improve materials used in photodetectors. MedeA is ideal for what we need, as it allows me to study a wide range of material properties. The interface allows me to simulate what I want to, and the software comes with lots of built in materials which is really helpful. The MedeA support team is also excellent, in case of any problems. I highly recommend MedeA! 

-Dr Jamie Williams, Post Doctoral Research Associate, Department of Physics and Astronomy, 
University of Leicester, United Kingdom

What's New

Recent Webinar: Development of New Solvents for CO2 Capture Using Molecular Simulations


Frédérick de Meyer from Total S.E., who has worked with Materials Design Inc. on developing a computational approach based on molecular modeling to predict the CO2 absorption rates in aqueous tertiary amines. The predictions are validated using experimental data. The key to the new model’s excellent accuracy is to include the solvation effects in the computation of the free energy barrier for...


Recent Training: Orbital Level Understanding of Adsorbate-Surface Interactions in Catalysis

Learn to use the versatile MedeA Building tools and the comprehensive information of the various MedeA databases to create realistic models for atomistic simulations.

Training topics...


Recent Webinar and Training: Materials Constitution Data in MSI Eureka – Fundamentals for Efficient R&D

Join Dr. Svitlana Iljenko, of MSI – Materials Science International Services in this webinar as she explains the necessity for critical evaluation of the often-conflicting individual constitutional data and presents the data categories of MSI Eureka available in the MedeA Environment. 


New Module: MSI Phase-Diagrams

MSI Eureka is the world’s leading and most comprehensive database for phase diagramsand related materials property data for metals, alloys, non-metals, and composites. The integration with MedeA makes MSI Phase Diagrams an indispensable resource for materials science and engineering.


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