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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.

Join our own Barbara Holtz and Gregor Stipicic in St. Andrews for the ScotCHEM 2013 Symposium. Barbara will be speaking in general terms about industrial applications of computational materials science on the evening of June 13th.

Also be sure to check out our poster highlighting recent work of particular interest to those in the oil & gas fields on the evening of June 14th.

For more information regarding ScotCHEM 2013, please visit the symposium's website

What’s New in MedeA®version 2.13?

MedeA 2.13 is of particular value if you are working with thermoset polymers, electron transport, or the latest features of VASP. This new version of MedeA®provides an efficient thermoset PolymerBuilder, new capabilities for the simulation of thermoelectric and electron transport properties, and VASP 5.3.3, which has significant extensions, underlining VASP's position as the world leading first-principles solid-state simulation code. In addition to these major enhancements, we have made broad updates to the MedeA®architecture providing a wide range of improvements to overall functionality, including extensions to docking, and metal simulation using Embedded Atom Methods (EAMs).

Join us in beautiful Langebaan, South Africa on November 11th at the 23rd annual meeting of the Catalysis Society of South Africa (CATSA).

We will be hosting a half-day training workshop will provide and overview of MedeA®methods and workflows for the computational prediction of materials properties and process parameters relevant to catalysis.

The workshop will be hosted by Alexander Mavromaras and Marianna Yiannourakou.

Application examples include:

News & Views

Don't miss this new webinar on Atomic-Scale Modeling with Materials Design® expert Dr. Volker Eyert! Click Here to Reserve Your Seat!

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.

organized by DECHEMA in Frankfurt, Germany, March 9-10, 2017

Materials Design® is proud to be a partner of the European Materials Modelling Council Coordination and Support Action