--------------------------------------------------------------------
           COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                              College of Science
                       (CDS Department CSI 898-Sec 001)
--------------------------------------------------------------------
      Informatics approach for classification of inorganic crystals 
               and computer experiments of molecular systems

                           Estela Blaisten-Barojas
                Department of Computational and Data Sciences
                    George Mason University, Fairfax, VA

A brief summary of the basic features of zeolite crystals will be presented in 
the first part of this talk. Zeolites display stunning microporous networks that 
are specific to each type of crystal and define their structural framework. An 
informatics-based model for classifying zeolite crystals according to their 
framework type will be described. This machine learning classifier is built on 
topological, physical, and chemical descriptors and is able to achieve accuracies 
of up to 100% when trained with sufficient data. 

The second part of the talk addresses the basic modeling features needed to develop 
a classical many-body potential model for a conducting polymer.  Monte Carlo 
simulations of the polymer condensed phases, as a function of temperature and 
density, will be discussed.

                              Monday, April 20, 2009
                                     4:30 pm
                       Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
----------------------------------------------------------------------
Find the schedule at www.cmasc.gmu.edu/seminar/schedule.html
--------------------------------------------------------------------