MD:Archive Press Releases

MedeA 2.2 released

ANGEL FIRE, New Mexico, USA and LE MANS, FRANCE - Oct 15, 2006

MedeA 2.2 released -- Materials Design has released its latest version of the MedeA platform. Main features of the new release are improved support for large-scale calculations, integrated parallel message parsing and 64/32-bit support for parallel and serial VASP under Windows and Linux.

See release notes for details

Interface builder capability available

ANGEL FIRE, New Mexico, USA and LE MANS, FRANCE - April 06, 2006

MedeA Interface Search released -- Materials Design, Inc. has released a new MedeA module providing structure building capabilities for interfaces and grain boundaries. The software employs a novel automated structure matching algorithm to identify grain boundaries and candidates for interfaces. The output of the Interface builder can be used directly as input for MedeA's computational modules or as a building block in MedeA's additional structure editing and analysis routines.

MedeA 2.0 Release

TAOS, New Mexico, USA and LE MANS, FRANCE - MedeA 2.0 Release

Materials Design, Inc. has released version 2.0 of its MedeA technology platform - The new version offers new functionality, it consolidates the benefits of its highly flexible and expandable software architecture, and it allows Materials Design's customers to take full advantage of the progress in parallel 64-bit computer hardware.

"With MedeA 2.0, we have reached another major milestone with our software, upgrading its functionality, adding new capabilities, as well as continuing to make installing and maintaining the software easier.
We are also expanding our support of different platforms and operating systems," said Dr. Paul Saxe,
Chief Technology Officer and head of software development at Materials Design.

Among the highlights of the new release are the latest version of the ICSD database with over 82,000 entries, the integration of VASP 4.6 with its new capabilities for treating heavier elements and highly correlated systems, and a range of tools, which enhance productivity, such as automated substitutional alloy builders and an automated convergence module. The installation of MedeA has been made simpler and a new updating mechanism provides the users with a convenient way to add newly developed capabilities as soon as they become available. After seven years of the first generation of MedeA, version 2.0 sets the stage for exciting future developments in the field of computational materials science.

Materials Design's Technology Partner wins "Best in Show"
at Industrial Fluid Properties Simulation Challenge

ORSAY and LE MANS, FRANCE - January 18, 2005

Technology partner of Materials Design wins overall best performance in Industrial Fluid Properties Simulation Challenge - Under the leadership of Prof. Philippe Ungerer from the French Petroleum Institute (IFP), a team of researchers -- including the group of Prof. Alain Fuchs at the University of Paris and the CNRS in Orsay, France, and the University of Tarragona, Spain -- has gained the first prize for overall best performance of the Industrial Fluid Properties Simulation Challenge.

This international competition is organized biannually by the American Institute of Chemical Engineers (AIChE) and the American Chemical Society (ACS) with a panel of scientists and engineers from 3M, BP, Dow Chemical, DuPont, ExxonMobil, Mitsubishi Chemical, Case Scientific and the National Institute of Standards an Technology (NIST).

The challenge consisted in the prediction of three different types of industrially important properties by computer simulations. These properties were the vapor pressure and heat of vaporization of two pure organic liquids (acetone and butyramide), the solubility of gases in liquids (N2, O2, CH4, and CO2 in ethanol at two different temperatures), and the heat of mixing of an organic compound with a non-polar liquid and with water (butylamine with n-heptane and water).

Using their simulation code "GIBBS", the team lead by Prof. Ungerer demonstrated the best overall performance for all problems, thus winning the prize for "best in show".

"It is important that we didn't tune our force-fields and algorithms specifically for this Simulation Challenge. This demonstrates the overall reliability of our simulation technology, which is needed for industrial applications," says Prof. Alain Fuchs who heads the laboratory for physical chemistry at the University of Paris in Orsay.

A large part of the work was carried out by Yoann Boutard, a young researcher from the Institut Supérieur des Matériaux du Mans (ISMANS). "This success is very gratifying, because the international competition in this contest is tough," says Prof. Ungerer who supervised the work at the IFP.

Several years ago, Materials Design launched a technology partnership with the IFP and the University of Paris/CNRS to make GIBBS a part of the technology platform MedeA. "It is very pleasing to see this success of a technology partner as we strive to link outstanding fundamental research and practical industrial applications," explains Dr. Erich Wimmer, President of Materials Design, a worldwide leading software and technology company in the field of computational materials science.

"By the integration of GIBBS in the MedeA platform, the award-winning capabilities of GIBBS will enhance the productivity of industrial researchers and engineers, as they work on the many challenging problems faced in today's world of shrinking resources, growing global demand, and higher expectations for environmentally sustainable technologies."

MedeA-Phonon Capability is Highly Successful

Since its introduction, Materials Design's MedeA-Phonon module has become highly successful, especially in the prediction of temperature-dependent thermochemical data such as heats of formation.

In the area of hydrogen storage materials, MedeA-Phonon allows the prediction of vibrational contributions (including zero-point energy) to the enthalpy of formation and the entropy, which are particularly important for this class of materials.

MedeA-Phonon was developed in collaboration with Prof. Krzysztof Parlinski and represents a powerful capability in the computation of vibrational and thermodynamic materials properties. The MedeA-Phonon module is seamlessly integrated with the highly efficient VASP program and its convenient MedeA user interface. By leveraging on Materials Design's powerful JobServer/TaskServer concept, MedeA-Phonon takes full advantage of distributed network computing. Together with the comprehensive structural databases, which are also an integral part of the MedeA technology platform, the new MedeA-Phonon capability sets a new standard in the development of productivity tools for the computation of materials properties as needed in today's materials research efforts.