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News & Views

Presented by Dr. Marianna Yiannourakou

Using three examples of heavy petroleum fractions, Dr. Marianna Yiannourakou demonstrates the reliability and predictive power of molecular simulations for thermophysical property calculations.

Atomistic simulations provide materials properties and understanding that accelerate materials design and optimization. High throughput computations open unprecedented opportunities to explore the many dimensions of a design space, well beyond the traditional sequential investigations of one system at a time. This webinar focuses on high value from such high throughput calculations, which are readily performed in the MedeA Environment.

Materials Design attended Petrophase (The International Conference on Petroleum Phase Behavior and Fouling) July 8th – 12th, 2018, Park City, Utah. 

The International Conference on Petroleum Phase Behavior and Fouling (PetroPhase) was started in 1999 and is the premiere international meeting where industrial and academic researchers meet to discuss the latest findings in 

  • Petroleum properties and chemistry
  • Upstream, midstream and downstream fouling
  • Processing and refining petroleum
  • Asphaltene and wax deposition
  • Emulsions
  • Multiphase flow
  • Application of the latest scientific techniques to petroleum systems
  • And all other aspects related to flow assurance

We invite you to join the 2018 MedeA User Group Meeting September 18th through 20th in Pittsburgh, Pennsylvania.

The 2018 Materials Design User Group Meeting will be held in Pittsburgh, Pennsylvania, from the 18th to the 20th of September.  The meeting includes hands-on training session, a technical program dedicated to recent developments in computational materials science, and interactive sessions with MedeA users and Materials Design personnel. This year’s speakers include:

Materials Design scientist, Xavier Rozanska, will present a poster entitled "Multiscale Simulations with MedeA" at the International Conference on Theoretical Aspects of Catalysis on the UCLA campus in Los Angeles, CA. The conference will run from June 24-28, 2018.  

Here is the abstract:

Presented by Dr. Volker Eyert

From communication and information processing, to transport and medicine, to energy conversion and storage, materials provide the critical properties that govern applications and efficiency. Hence, the optimization and development of materials opens extraordinary opportunities. Many factors must be optimized: cost, long-term reliability, safety, sustainability and environmental impact. Atomistic simulation is increasingly employed as a component of the systematic development of optimal materials.

Benoît Minisini and Alexander Mavromaras will give an invited talk at the 2018 Surfair Congress 'Technologies for Environmental Compliance and Sustainability' held in Biarritz, France May 20-22, 2018. Surfair congress is the world’s leading biennial congress on Surface Finishing in the Aeronautics and Aerospace Industries since 1970. The International Congress is held every other year and brings together an international audience of decision-makers and experts from over 20 countries. 

Our SurFair presentation summarizes recent R&D work by the Materials Design team under the guidance of our polymer materials expert, Dave Rigby. The talk is entitled 'Computational Studies of Adhesion Between Crosslinked Epoxy and Hydroxylated Substrates'.

Here is the abstract:

Presented by Dr. David Rigby and Dr. Walter Wolf

Watch this webinar to:

  • Learn how to set up, execute, and analyze simulations of elastic and thermodynamic properties for a wide range of materials
  • See how to employ such ab initio and forcefield based simulations in a high-throughput materials screening
  • Gain insight into the underlying concepts, such as symmetry-general stress-strain relationships, polycrystalline and ensemble averaging, descriptors for hardness and ductility, Debye-Grüneisen approach to thermodynamics, thermal expansion and melting, and Hill-Walpole averaging
  • Assess validity and accuracy from a wide range of application examples, including intermetallics, semiconductors, oxides, polymer blends, thermosets and reinforced composites

Presented by Dr. René Windiks 

Attend this free webinar to learn how to:

  • Explore structural databases for candidate materials with high-energy densities and novel properties
  • Calculate and analyze properties, including open circuit voltages and charge carrier capacities
  • Create new materials based on doping strategies using calculated phase diagrams and calculate relevant properties prior to experimentation
  • Predict voltage ranges in which materials are electrochemically stable

Presented by Clive Freeman, Ph.D.

Attend this free webinar to:

  • Learn how to construct, simulate, and analyze a range of systems in MedeA
  • See how MedeA materials databases can be employed in screening materials properties
  • Interact with scientists who develop the MedeA environment

A number of illustrations will be included in the webinar, including the calculation of the properties of molecular and inorganic systems, and the screening of structural databases.