Users Group Meeting 2016

October 4-6, Seattle

The Materials Design® 2016 Annual User Group Meeting was held on October 4, 5, and 6 in the city's Crowne Plaza hotel in downtown Seattle. Participants traveled to Seattle from all corners of the world for the training and scientific sessions, and discussed computational materials science, and atomistic and electronic simulation methods with friends and colleagues.

Hannes Schweiger and Ray Shan led the training workshop at the meeting. The training sessions employed a new format with extended hands-on sessions and fewer presentations. This allowed in-depth analysis of a variety of calculation scenarios and an opportunity to apply these methods to any desired system. The new format and training materials were well received by participants and the focused hands-on sessions generated a number of interesting leads for future studies.

The technical sessions provided many updates on the use of atomistic and electronic simulation in an industrial setting. Examples ranged from the exploration of battery materials, to the scale up of catalytic ammoxidation, to the analysis of crystallization behavior as a function of process scale, to the development of practical alloys to meet exacting corrosion and strength specifications, and the development of a bio-based asphalt binder, and a wide ranging update on alloy simulation. Benoit Minisini provided a delightful overview of the use of MedeA® in teaching at an engineering school in France. Methodological talks included the latest developments from the VASP team by Martijn Marsmann, the simulation of electronic excitations by Dmitri Kilin, Philippe Sautet on structure activity relationships in heterogeneous catalysis, an update on forcefield simulation by Ray Shan, including discussion of the reactive forcefields ReaxFF and COMB3. Dave Rigby presented impressive results on property variation in crosslinked models as a function of dilution. An overview of new capabilities of MedeA® by the development team and discussions about future directions rounded off this successful meeting.

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MedeA® 2016 User Group Meeting Hands-On Training Workshop Materials

Fundamental Insight into Ammoxidation Catalysis Using Modeling & Simulations
Joseph T. Golab - Environmental Standards, Inc.

New Developments of VASP
Martijn Marsman - University of Vienna, Austria

Experiences with MedeA® in Materials Science Courses
Benoît Minisini - ISMANS, Le Mans, France

Designing and Deploying Novel High Performance Alloys using Integrated Computational Materials Engineering
Nicholas Hatcher - QuesTek Innovations, LLC, USA

Rejuvenation of Asphalt Binder by Use of Bio-based Additives
Mehdi Zadshir - North Carolina A&T State University

Dynamics of Electronic Excitations at Interfaces
Dmitri Kilin - North Dakota State University, Fargo, ND

Modeling of alloys employing the full range of MedeA’s capabilities
Walter Wolf - Materials Design

Classical Forcefield Methods in MedeA
Ray Shan - Materials Design,

Properties of Densely Cross-Linked Epoxies from Realistic Structural Models
Dave Rigby, Benoit Leblanc, Paul Saxe - Materials Design

Structure-Energy-Activity relationships in Heterogeneous Catalysis - A view from theory
Philippe Sautet - University of California, Los Angeles

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