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News & Views

What’s New in MedeA Version 2.15

MedeA 2.15 brings substantial new capabilities and features to the MedeA® environment: P3C (Polymer Property Prediction using Correlation) now provides interactive property reporting which can be used during the construction of repeat units, InfoMaticA structural databases have been enhanced to reflect the latest updates to vendor databases, and the LAMMPS version employed by MedeA-LAMMPS has been updated to enable the use of a range of the latest LAMMPS developments and forcefield capabilities.

Extensive enhancements to the MedeA® environment include support for IntelMPI 4.1 for improved compute server performance, a new Flowchart library, and improved support for fixed atoms in Clean and Simple Dynamics.

MedeA® is the leading environment for Materials Design®, modeling, and simulation for Windows and Linux environments.

Meet two of our key scientists in the field of atomistic fluid simulations at Petrophase XV in Galveston. They will present new and exciting results from applying atomistic modeling to petroleum resins and shale gas; highlighting huge cost efficiency in a field where experiments difficult.

As Philippe Ungerer, Director of the fluid group, explains: "Understanding the properties of kerogen is necessary for a better assessment of shale gas, shale oil prospects, and in situ oil shale retorting. Thanks to the availability of well-tested methods, molecular modeling can investigate kerogen properties and optimize the value of costly experimentation."

Both talks will illustrate the capabilities of molecular modeling for real world problems.

Meet Materials Design® scientists at the APPLY™-Insights-Meeting Simulation to Develop Materials and Produts.

The exploration and research for materials with specific properties for products that are reliable, save, and efficient and have a high performance make computer simulations indispensable. Increasing compute power and modern simulation techniques even on the atomic scale assist to reduce development times and costs in the manufacturing and processing in nanotechnology. Materials Design® scientists will present and discuss relevant case examples of modeling applications on the atomic scale that provide deep insight into systems, materials, and processes with high resolution.

Register Now!

We invite, no, encourage you to join us in Philadelphia from October 21st to 23rd for our Annual MedeA Users' Group Meeting.

Join us in Lodz, Poland

Venue: Lodz University of Technology, Faculty of Electrical, Electronic, Computer and Control Engineering

When: 10-11 April 2014

»Registration and exact location

Atomistic Simulations for Designing and Testing Materials for Micro/Nano Electronics Systems

Meet us in session 12 Multi-Physics and Thermal Issues in Microelectronics on Tuesday April 08 2014

We'll illustrate the ease of use and state-of-the-art science behind MedeA® in two application areas:

  • Thermal conductivity of amorphous-crystalline Si superlattices and Si-Ge alloys.

  • Mechanical and thermal properties of epoxy resin based thermosets, including adhesion to alumina and water and oxygen diffusion.

Extending the Reach of First-Principles Methods to Model the Effect of Alloying Elements on Zirconium

In 1929 Paul Dirac, recognizing the difficulties of the deceptively simple equations of quantum mechanics, wrote '...It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation.' P.A.M. Dirac, Proc. R. Soc. Lond. A6, 714-733, (1929)

Nanostructuring a surface is a key and mandatory engineering step toward advances in nanotechnology. A team of French and Italian scientists and of a Franco-American company (Materials Design) has just shown that hydrogen/deuterium (H/D) induces the opening of nanotunnels below the surface of an advanced semiconductor, silicon carbide (SiC) such as resistance of high temperature, high thermal conductivity, biocompatibility, and radiation resistance.

Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, Xavier Rozanska, Paul Saxe, S Vidal-Gilbert, F Gouth, F Montel. (2013). Molecular Simulation of Adsorption in Microporous Materials. Oil & Gas Science and Technology – Revue d’IFP Energies Nouvelles, 68(6), 977–994.

This recent paper[^1] illustrates the unique capabilities of molecular simulations to treat realistic systems, either with zeolites, carbon nanotubes or naturally occurring materials like coal or kerogen.

Materials Design, Inc. announces the release of MedeA® 2.14, the leading environment for atomistic materials simulation for the Windows and Linux environments.

MedeA 2.14 provides a broad range of enhancements. MedeA®-VASP now offers prediction of NMR chemical shifts, MedeA-Phonon provides spectral IR and Raman simulation, and P3C (Polymer Property Prediction using Correlations) allows for the rapid estimation of polymer properties.

News & Views

Our scientists are traveling in June to give presentations on many materials and programs...

Click here to watch the recording!

Click here to see the new capabilities of 2.21

Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

Chief Scientific Officer Dr. Erich Wimmer joins Senior Scientist Dr. Volker Eyert at the EMMC International Workshop in Vienna on ...

Sales Executive, Eastern USA - Materials Design, Inc. is leading the way in developing software to simulate materials at the atomistic-level, and proud to provide top-notch scientific support to our customers who are applying these capabilities.