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News & Views

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.

The MedeA® Users Group Meeting was held at the Park Hotel Schönbrunn in Vienna this year. The meeting was well attended and was a great scientific and technical success.

Join Paul Saxe, Clive Freeman and Dave Rigby, as well as over a hundred LAMMPS users, at the 2013 LAMMPS Users Workshop. The workshop takes place in Albuquerque, New Mexico, from August 6-8, 2013.

Join us at the International Symposium on Recent Electronic-Structure Theories and Related Experiments, held June 12-15, 2013 at the Max Planck Institute for Solid State Research in Stuttgart, Germany.

Join our CEO, Erich Wimmer, in London on July 2nd for a workshop on "Adding Value to your Business through Materials Modelling". The workshop will take place in the Wilkins Building at University College London.

Join us in PPEPPD 2013 conference, held in Iguazu Falls, Argentina-Brazil, at May 26-30, 2013.

We will be participating in the "Molecular Simulation for Industrial Applications" Workshop, held on the afternoon of May 27th. In her talk, Marianna will be addressing the use of molecular modelling for studying adsorption and diffusivity in coal models, calculating properties of oxygen-bearing molecules from ligno-cellulosic biomass and mechanical properties of polymer materials.

News & Views

Did you miss the webinar? Watch the recording here.

Dr. David Rigby will be speaking at the Golden Gate Polymer Forum on July 26th. Register here to attend!

Applications in Chemical Engineering and the Oil & Gas Industry. Watch it here!

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