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NUMERICAL
SIMULATIONS AND THEORETICAL MODELING OF COMPLEX SYSTEMS.
Coordinator:
Dr. Eduardo E. Mola
The
fundamental aim of the present project is to model systems with strong
non-linear behaviour or systems that show fractal characteristics. This
type of systems obeys a common description within the framework of the
chaos theory that can be used as a starting point to build up more realistic
models in different fields such as chemistry, physics, biology, etc. In
this project we propose to characterize the non-linear dynamics of complex
systems as well as to develop specific models to describe the properties
of these systems.
The main project activities under way cover processes such as: microscopic origins of the spatiotemporal
oscillatory CO oxidation reaction on Pt{100}; non-linear effects on adsorption and reaction dynamics at
surfaces; pros and cons of the Monte Carlo approach to model heterogeneous oscillating reactions;
adsorption of H2O on the (001) plane of V2O5; chemisorption site identification; interaction of H2O with
transition and noble metal surfaces; adsorption of small molecules (NO, O2, CO2, N2, H2, CO, NH3) on
transition metal surfaces; diatomic molecules interacting on a two-dimensional lattice; statistical
mechanic approach; dielectric breakdown in solids modelled by DBM and DLA; fractal analysis of anomalous
low-frequency dispersion in X2BaCuO5 compounds and non-linear properties of R-R distributions as a measure
of cardiac heart rate variability; spatiotemporal patterns and turbulent behaviour.
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Research
Staff
Víctor A. Ranea, Isabel M. Irurzun
Paula Bergero, Alejandro E. Bea
Daniela Andrés, Pablo L. Dammig-Quiña
Luis E. Palacio, Emmanuel Purlis
Verónica Pastor, Regina De Battista
Lucas Salvatierra, Christian Byrne
Oscar L. Cortes Bracho, Mariana Trevisan
Dario Scolari
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Selected
publications in the frame of this project (2007 - 2008)
* “Theoretical study of pattern formation during the catalytic oxidation of CO on Pt{100} at low pressures”.
A.T. Anghel, R.B. Hoyle, I.M. Irurzun, M.R.E. Proctor y D.A. King
Journal of Chemical Physics 127, 164711, 2007.
* “The Heterogeneous Catalytic Reaction 2A+B2 ---- 2AB exactly solved on a Small Lattice”.
P. Bergero, V. Pastor, I.M. Irurzun y E.E. Mola
Chemical Physics Letters 449, 115-119 (2007).
* “Spatiotemporal patterns in the Bär Model induced by concentration-dependent diffusivities”.
P.E. Bergero, I.M. Irurzun y E.E. Mola
Chemical Physics Letters 445, 157-161 (2007).
* “Front waves propagation in the NO+NH3 reaction on Pt{100}”.
I.M. Irurzun, E.E. Mola y R. Imbihl
Journal of Physics Chemistry A 111, 3313-3320 (2007)
* “A Capacitive Model for Dielectric Breakdown in Polymer Materials”.
P.L. Dammig Quiña, L. Herrera, I.M. Irurzun y E.E. Mola
Computational Materials Science 44, 330-338 (2008).
* “Detecting Subclinical Alterations in Early Stages Of Chagas's Disease Through Holter”.
D.S. Andres, I.M. Irurzun, M.M. Defeo, E.E. Mola, J. Mitelman, L. Gimenez, G. Ranchilio, P. Velazco y J. Armentano
Circulation 118, 12, e258 (2008).
* “A Non-Linear HRV Index Used As An Indirect Measure Of Left Ventricular Function”.
D.S. Andres, I.M. Irurzun, M.M. Defeo, E.E. Mola, J. Mitelman, L. Gimenez, C De Luca, M. Marcia y P. Velazco
Circulation 118, 12, e264 (2008).
* “Turbulent States In a Reaction-Diffusion System With Period-Doubling Bifurcations”.
E. Purlis, I.M. Irurzun, E.E. Mola
Chemical Physics Letters 462, 64-68 (2008).
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