The 76th KARC Colloquium
The 76th KARC Colloquium was canceled.
| Date&Time | Wednesday April 5, 2006 13：30〜15：00 |
| Place | Conference Room, 3F, Research Building 2,Advanced ICT Research Center |
| Lecturer | "Design patterns for the modelling of complex chemical reaction systems" |
| Speaker | Prof. Hugues Bersini （Universite Libre de Bruxelles / Director of the IRIDIA laboratory） |
| Abstracts | Many complex chemical reaction systems such as interstellar or prebiotic chemistry are hard to reproduce in laboratory situations. Consequently, it is difficult to obtain a clear picture of possible molecules, reactions and overall system dynamics. Computational frameworks provide complementary mechanisms to perform this task. Here a framework is proposed that is based on OO programming principles and on the formal techniques for reaction network generation proposed by Kvasnick and Koca (the Synthon model). Several authors have shown that these formal techniques suffer from limitations in their scaling i.e. the number of generated molecules scale exponentially with the number of atoms of the reactants. Moreover, since reactions can produce any molecular structure, isomers need to be identified (the so-called canonization problem). I will present different computational ways to face these severe issues. Yet, these consequent drawbacks are in competition with the benefit that formal techniques are capable of generating new reaction mechanisms and, consequently, clarifying unresolved chemical processes. This benefit is highly relevant both in Interstellar and prebiotic chemistry since, in these contexts, not all reactions are known and associated rate coefficients are often merely estimates. Because these computer platforms allow the generation and exploration of many chemical scenarii, as a secondary benefit, this approach provides an initial framework to resolve more complex chemical engineering problems. To render the parametrization and the interface of this simulation tool with the chemist possible, I will additionnaly show why OO type of computation (like the use of UML and design patterns) appears to be the most natural computational approach to follow. Simulation results showing the emergence of chemical reaction networks, mainy in Interstellar chemistry, will be presented. |
| Language | English |
| Admission | Free |
| Organizer | Hideaki Suzuki, Advanced ICT Research Center,National Institute of Information and Communications Technology |