Webinar Series: Materials Studio 5.0

Fundamental advances in materials for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This webinar will discuss the valuable role that modern computational techniques play in providing deeper fundamental insight into materials for fuel cells and rechargeable batteries. Examples will be provided on topical materials and key fundamental properties will be examined, including mechanisms of ion migration, dopant defect association, and surface structures and crystal morphologies.

Our speaker, Professor Saiful Islam, is a Professor of Computational Materials Chemistry at the University of Bath. In 2008 he was awarded the Francis Bacon Medal – Fuel Cell Science award from the Royal Society of Chemistry. Learn more about Professor Islam at: http://people.bath.ac.uk/msi20/

The use of virtual structure libraries for computational screening to identify lead systems for further investigation has become a standard approach in drug discovery. Transferring this paradigm to challenges in material science is a recent possibility due to advances in the speed of computational resources and the efficiency and stability of materials modeling packages. This makes it possible for individual calculation steps to be executed in sequence comprising a high-throughput quantum chemistry workflow, in which material systems of varying structure and composition are analyzed in an automated fashion with the results collected in a growing data record. This record can then be sorted and mined to identify lead candidates and establish critical structure-property limits within a given chemical design space. To-date, only a small number of studies have been reported in which quantum chemical calculations are used in a high-throughput fashion to compute properties and screen for optimal materials solutions. However, with time, high-throughput computational screening will become central to advanced materials research.

In this presentation, the use of high-throughput quantum chemistry to analyze and screen a materials structure library is demonstrated for Li-Ion battery additives based on ethylene carbonate (EC).

MaterialsScript is the automation language for Materials Studio, Accelrys’ comprehensive materials modeling and simulation suite of applications. You can use MaterialsScript to run many of the operations of Materials Visualizer and control several Materials Studio modules. Using MaterialsScript you can automate repetitive and complex tasks, and build up workflows to predict properties that were previously inaccessible.

Following a brief introduction to MaterialsScript, we will give an overview of some of the scripts posted on the Accelrys Community forum, including an in-depth examination of a MaterialsScript designed to automate mesoscale calculations.

Polymorphic form selection and form characterization are key activities in pharmaceutical development. They play a vital role in supporting regulatory approval, IP protection, as well as scale-up aspects such as manufacturability, shelf life, bioavailability and solubility. For example, recently co-crystal design has received an enormous amount of attention as a potential route to overcome solubilities issues present in many modern APIs. This webinar will review how modeling and simulations can supplement experimental research in pharmaceutical development by means of virtual polymorph screening techniques, prediction of crystal habits, and computational analysis of PXRD data.

 

With a focus on performance and property prediction, Materials Studio 5.0 gives a unique opportunity to shorten your time to solution. This webinar will highlight the new functionality in the following areas:

• Quantum mechanics – new CASTEP property prediction and new ONETEP performance improvements.
• Classical simulations – performance improvements with new parallel Forcite and Mesocite and brand new Amorphous Cell with improved functionality and flexibility
• Advances in Nanotechnology Consortium tools
• Materials Studio on Pipeline Pilot

Materials Studio 5.0 includes several modules with enhancements of interest to Polymer Scientists. The Amorphous Cell tool has new functionality such as the “Packing” task and increased flexibility. Also, exposure through MaterialsScript enables full automation of polymer workflows. Equally, the new DPD functionality in Mesocite extends the mesoscale modeling functionality to a new series of properties. This webinar will give an overview of the new tools and show example applications.

 

The integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of new possibilities for the discovery of new materials. Using Pipeline Pilot, it is possible to automate routine calculations; create web-based services to perform calculations; and integrate CASTEP calculations into large, complex workflows, where DFT is just one part of the solution. This approach will be discussed in detail and illustrated with an application of improved fuel cell oxidation catalysts.