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Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit
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.
Cheering Crowd

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

Software Release: MedeA 3.3 - Material Intelligence!

With the integrated and intuitive MedeA Environment, researchers build quantum mechanical descriptions of systems using VASP 6, create Machine Learning based potentials to capture the resulting energy surface, employ these descriptions in large length and time scale simulations using the LAMMPS package, and analyse results interactively...


WEBINAR: Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit

Research and Development Position for Microstructure ModelGas absorption by organic solvents is of critical importance for many industrial applications such as native and anthropogenic acid gas sweetening. In this work, we assess the maturity of several molecular simulation techniques for applications in gas absorption. In particular, we examine the absorption of H2S, CO2, and CH4 in three solvents: pure water, pure MDEA, and an aqueous MDEA solution.


WEBINAR: The Innovative Force of High-Performance Computing in Materials Science

Our society is facing unprecedented global challenges including the need for affordable and environmentally responsible primary energy, carbon-neutral processes for key materials such as steel, clean and safe transportation, and a myriad of products including food and healthcare. Meeting these challenges requires the most powerful tools ever created by human ingenuity: high-performance computing combined with advanced simulation software built on solid theoretical physical and chemical foundations...


Publication: Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents,

The April issue of the ACS Journal of Chemical Information and Modeling features a cover story from Xavier Rozanska, Erich Wimmer of Materials Design, and Frédérick de Meyer of Total S.E. The paper, “Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents,” presents an accurate computational approach identifying tertiary amines for CO2 capture. The paper describes...


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