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News & Views

Monday, May 11, 2015: 4:00 PM

Room 201B (Long Beach Convention and Entertainment Center)
Dr. Clive Freeman , Materials Design, Inc., Angel Fire, NM
Dr. Erich Wimmer , Materials Design, SARL, Montrouge, France
Dr. Paul Saxe , Materials Design, Inc., Angel Fire, NM

Meet us on May 12th at Symposium N at EMRS2015 Spring meeting in Strasbourg and talk to us.

We report on recent investigations of the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory as implemented in MedeA-VASP. In contrast to previous studies, which relied on semilocal functionals or the GGA+U method, we use a hybrid functional to determine the electronic structure.

This seminar is for industry specialists with its main focus on fluids, soft matter, porous materials and interfaces. We will share state-of-the-art studies in computational predictions of materials properties and process parameters for industrial applications such as oil & gas / refining, chemicals and biofuels.

May 22, 2015 - Maison de la Chimie

28 rue Saint-Dominique, 75007 Paris

Audience

Throughout the year Materials Design® scientists attend scientific meetings. Paul Saxe (the CEO of Materials Design, Inc.), Clive Freeman, and Phil Mages recently attended the 249th ACS National Meeting in Denver. The meeting ran from March 22 to March 27 and provided an opportunity to catch up with existing MedeA® users, to learn about the latest developments in computational methods employed in the simulation of chemical systems, and to spread the word about Materials Design®. Paul gave a talk on advances in thermoset and polymer-surface interaction modeling in the Polymer Modeling: Structure, Dynamics and Function session organized by Rebecca Locker and Gregory Rutledge (if you are interested in learning more about polymer modeling and/or Paul's presentation, please drop us a line at info@materialsdesign.com).

This seminar addresses the growing importance of atomistic simulations in materials-related industrial R&D. It will provide an overview and assessment of current capabilities in this field and it will offer the opportunity to hear about the practical implementation in an industrial R&D organization.

Agenda:

Prof. Dr. Stefan Müller - Technische Universität Hamburg-Harburg

Advances in computational materials science

Dr. Christoph Berndhäuser - Director Simulation, Schott AG

Practical experience with atomistic simulations as integral part of R&D

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.

News & Views

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

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