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News & Views

Theory, Modelling and Computational Methods for Semiconductors, European Session Granada (SPAIN), 28th - 30th January 2015

MaterialsDesign will hold training sessions to showcase the capabilities and tools available for semiconductor modeling in the MedeA® software platform:

What’s New in MedeA Version 2.16

MedeA 2.16 brings substantial new capabilities and features to the MedeA® environment: A new server: UNiversal CLuster Expansion (UNCLE), allows users to employ the cluster expansion technique for large-scale modeling of composition dependent materials properties including order-disorder phenomena based on the accuracy and predictive power of VASP first-principles methods, MedeA-LAMMPS can now compute the surface tension of liquids, and enhanced layer building capabilities can be used to create multilayer models to simulate interface properties such as adhesion. In addition the new InfoMaticA/COD interface provides access to more than 250,000 molecular crystal structures.

Extensive enhancements to the MedeA® environment include support for direct SMILES import, molecular path analysis to create individual molecules from composite structures, forcefield enhancements to PCFF+ for amines, enhanced thermochemistry capabilities for the MedeA-MOPAC interface, and a slew of additional enhancements and improvements.

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

Materials and molecular properties from atomistic simulations: Overview and application examples using the MedeA® software platform for research and teaching

Venue: University of Bordeaux

When: 14 November 2014



John H. Schemel Best Paper Award for Research on the Effect of Hydrogen on Zr Alloy Performance

Walter Wolf's contribution to the 17th International Symposium on Zirconium in the Nuclear Industry in Hyderabad, India has been selected as the recipient of the John H. Schemel Best Paper Award.

Recently, the Electric Power and Research Institute (EPRI) publicly released the report, “Understanding Breakaway Irradiation Growth Through Atomistic Simulations”, which may be freely downloaded from the EPRI web site:

Breakaway Irradiation Growth needs to be understood to manage dimensional stability of fuel assembly components in Light Water Reactors and channel distortion in Boiling Water Reactors. In the context of radiation-induced dimensional changes of alpha-zirconium and its alloys, Materials Design, Inc., in a project funded by EPRI’s Fuel Reliability Program, used atomistic simulations to gain a deeper understanding of the underlying mechanisms.

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

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