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Materials Studio 4.4 Webinar Abstracts

What's new in Materials Studio 4.4 webinar
Presented by: Dr Steven Todd, Accelrys

This webinar will present an overview of some of the new functionality available in Materials Studio 4.4. This will include new Materials Visualizer functionality such as the coarse-graining tools, details on the new Mesocite module, and some examples of results from the core-level spectroscopy tools in CASTEP. A short demo of some of the new tools is included.

Mesoscale Modeling in Materials Studio
Presented by: Dr Steven Todd, Accelrys

Mesoscale modeling enables the simulation of polymers, composites, coatings, cosmetics, and controlled release at time and length scales up to micrometers and microseconds. Over recent releases, there have been many improvements to the mesoscale modeling tools in Materials Studio. These have been a mixture of usability improvements, such as the capability to easily build mesoscale models, and new modules, such as Mesotek and Mesocite, enabling mesoscale calculations on a wider range of systems. This webinar will give an overview of the building tools, introduce the new modules, and demonstrate their different applications.

Prediction of Core-Level Spectra from First Principles
Presented by: Dr. George Fitzgerald, Accelrys

New developments in electronic structure theory have made it possible to compute core-level spectra with greater accuracy than ever before. Calculations can be used to simulate, for example experimental EELS, ELNES, XANES, or XES spectra. Work with experimental techniques, the new tool provides a means to assign spectral peaks, identify crystal polymorphs, and provide information about the local enviroment of atoms in a lattice. The new method has been implemented in MS CASTEP 4.4 and uses a core-hole in the inner electron shells to create a more accurate model of the experimental process, yet does not substatially increase the cost of a simulation. Results for structures such as MgO, nickel silicides, and cubic BN demonstrate the importance of core-hole relaxation. Simulations of hydroxyapatite and β -tricalcium phosphate demonstrate its use in discriminating the two structures.

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