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Materials Design, Inc. announces the release of MedeA® version 2.17. MedeA® enables researchers and engineers to work efficiently with atomistic and electronic simulation methods, solving materials research and development problems with accurate computed properties.

MedeA 2.17 offers a range of enhancements and new capabilities in MedeA® environment.

Annual list showcases the 20 Most Promising Chemical Technology Solution Providers and Materials Design® makes it to CIO Review’s top Chemical Technology Solution Providers list for its expertise in providing predictive software and powerful computational tools to contract research and development services.

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

»Registration

»Agenda

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:
http://www.epri.com/abstracts/Pages/ProductAbstract.aspx?ProductId=00000...

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.

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