Workshop Program
Wednesday -- November 12, 2003
- 19:00 -- 22:00
- Registration and reception at
Twin Palms Hotel.
Thursday -- November 13, 2003
- 08:00 -- 09:00
- Registration at
Twin Palms Hotel.
- 09:00 -- 09:30
- Introductury Remarks:
- Bruce Garrett: Workshop goals and schedule
- Anatoli Korkin: Nano & Giga Solutions: Journey starts from the
waterfall
- Jan Labanowski: Virtual home for computational chemists and
material designers: CCL and ASDN organization
- 09:30 -- 10:15
- Software presentation from Kintech:
Khimera (B. Potapkin
& D. Shirabaikin -- KINTECH)
Universal tool for chemical mechanism and process design. It is composed of computational modules for rate constants calculations from the first principles, a wide variety of reactor models, and kinetic and thermodynamic databases and provides a user friendly graphical user interface.
- 10:15 -- 10:30
- Coffee break
- 10:30 -- 11:15
- RMG (William H. Green --
Massachusetts
Institute of Technology)
Recent advances in the methodology for rapidly developing large-scale simulations for multi-component reacting mixtures, and predicting all the required microscopic rate parameters, will be reviewed. The immediate challenge in this field is the development of reliable, extensible, and usable software to make it feasible to construct and solve these large simulations rapidly, and for efficient estimation of the uncertainties in the resulting predictions from the simulations. A path forward will be briefly outlined.
- 11:15 -- 12:00
- Software presentation from Kintech:
Chemical Workbench
& Carat (B. Potapkin -- KINTECH)
- 12:00 -- 14:00
- Lunch & networking
- 14:00 -- 14:30
- Kinetics Studies of Radical Reactions
with Refractory Metal Centers (Shawn Kathmann -- Pacific Northwest
Laborotory)
- 14:30 -- 17:00
- Short presentations, hands-on software evaluation and
poster session
- 18:00 --
- Dinner & social program
Friday -- November 14, 2003
- 09:00 -- 09:45
- SageMD
(A. Selezenev, A. Aleynikov & M. Oseeva --
SarovLabs)
Atomic scale material design and process simulation environment: a software package which includes a large set of classical MM/MD models for metallic, covalent and ionic materials and their interfaces, advanced graphical and visualization tools for material properties and process simulation, large data bases of empirical force fields and inorganic material structures combined with a "plug-and-play" GUI for atomic scale structure design and a fast growing diversity of interfaces to the popular quantum mechanical, MD and other computer codes (built at customer request).
- 09:45 -- 10:30
- CMCS
(Theresa Windus -- Pacific Northwest National
Laboratory)
Collaboratory for Multi-scale Chemical Science (CMCS) is a DOE sponsored environment for enabling chemical information to be communicated, translated and annotated across several chemical scales. The ultimate goal of this project is to enable a dynamic environment in which new informatics based research may be performed.
- 10:30 -- 10:45
- Coffee break
- 10:45 -- 11:30
- FPCM
(Don Nicholson -- Oak Ridge National Laboratory).
The First Principles Continuum Model (FPCM) has been proposed for coupling order-N density functional methods, such as the locally self-consistent multiple scattering, directly to continuum models. The suggested multi-scale model is being developed to predict the behavior of nano-materials and molecular biological systems.
- 11:30 -- 12:00
- VAT Solutions (Vladi Travkin & Y.G.Gordienko -- HSPT)
Multiscale physical problems require new scaled software. We demonstrate the exact two scale VAT solutions and simulations of the diffusive, convective transport and electrodynamics problems, morphological characteristics including the digitized cross-surface images of the materials, superlattices, and 3D forms of heterogeneous structures at different scales. See http://travkin-hspt.com for addition information about HSPT.
- 12:00 -- 14:00
- Lunch & networking
- 14:00 -- 17:00
- Short presentations, hands-on software evaluation and
poster session
- 18:00 --
- Dinner & social program
Saturday -- November 15, 2003
- 9:00 -- 11:00
- General discussion & final remarks
- 13:00 --
- Depart for Sedona
Sunday -- November 16, 2003
- To be announced
- Informal networking sessions and executive meeting
in Sedona. Interested parties should contact Anatoli Korkin
(korkin@nanoandgiga.com;
phone: 480-539-4754) for details and reservation.
General Comment
We recommend that you bring your own laptop computers. If you plan a software presentation, please bring also demo/trial CDs for evaluation by other participants. A limited number of personal computers will also be available from organizers.
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