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Accelrys Seminar and Training Workshop

by pul7 — last modified October 01, 2008 12:03 PM

Introduction and training of Materials Studio 4.3 with example applications in materials science research

What
When September 30, 2008
from 09:00 am to 05:00 pm
Where Penn Stater
Contact Name Ping Lin
Contact Email
Contact Phone 814-865-1195
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Accelrys Seminar and Training Workshop

Presented by:  Dr. Shyam Vyas (Accelrys Inc.)

·         Recent advances in hardware capabilities and improvements in software have lead to an increased interest in the application of molecular modelling in the materials science arena. Traditionally the preserve of the life sciences, molecular modelling has been successfully applied to a range of different materials science applications; including fuel cells, catalysts, glasses and polymers.

 

·         The development of integrated modelling packages, which combine a graphical user interface with an arsenal of computational techniques, allows the non-theorist to use these approaches in their research. However, it is not always clear which tool is applicable and how to tackle complex experimental problems with computation.

 

·         The present seminar and training tries to help with such issues. The morning will consist of an overview of some recent modelling applications in the areas of amorphous materials (polymers and glasses) and solid state materials (crystals, surfaces and catalysis) followed by an open session. The afternoon is devoted to ‘hands on’ where users can cover the basic aspects of the Materials Studio software environment. There will also be ample time for attendees to discuss approaches for tackling materials problems with molecular modelling.


Agenda

·         9.00 - Welcome

·         9.15– Molecular simulations of soft materials; classical simulations of polymers and glasses

·         10.15 – Break

·         10.30 – Computational chemistry studies of hard materials; DFT, Monte-Carlo and classical Simulation studies of crystals, surfaces and zeolites.

·         11.30 – Open Session: Q&A and software demonstration

·         12.00 - Lunch

·         13.15 – Using the Materials Studio Environment– ‘Hands on session’

·         14.30 – Simple simulations using Molecular Mechanics – Talks and ‘Hands on session’

·         15.45 – QM methods in Materials Studio – Talk and ‘Hands on session’.

·         17.00 – Closing remarks

Hosted by  “Materials Simulation Center”