Cel Timely problems ranging from the design of fuel cells to macromolecular dynamics, to the spread of epidemics and climate modelling, are characterized by a vast disparity of scales, ranging from the microscopic to the macroscopic. While microscopic simulation methods (Molecular Dynamics (MD) and Monte Carlo (MC) algorithms) can describe aspects of such complex systems, they are limited to short scales relative to device sizes and morphologies observed in experiments. In addition to this disparity in scales within the same model, additional challenges arise from "disparity in modelling": in phenomena with fluid/surface interactions (e.g. deposition processes, tropical and open ocean convection, etc.) it is necessary to couple microscopic, possibly stochastic models describing an active at small scales boundary layer to continuum PDE, modelling an adjacent bulk fluid phase. Thus, features of the microscopic model will enter as an under resolved sub-grid effect in the coupling with the coarse computational grid of the macroscopic PDE.The proposed projects focus on key aspects of the aforementioned issues, roughly divided in two categories: (I) Mathematical strategies for the coarse-graining of microscopic MD/MC models; loss of information and adaptivity in coarse-graining (II) Sub-grid modelling, analysis and simulation for hybrid deterministic/stochastic systems describing phenomena with fluid/surface interactions. An array of novel multi-scale mathematics and simulations is proposed to tackle these problems, drawing ideas from statistical mechanics, non-linear PDE, information theory and finite elements. A key feature of our approach already illustrated in some of our recent work, is to microscopically derive a hierarchy of coarse-grained stochastic models permitting dramatic speed-ups in simulations since they involve a reduced set of observables but still incorporate microscopic interactions and noise. Dziedzina nauki natural scienceschemical sciencespolymer sciencesnatural sciencescomputer and information sciencescomputational sciencenatural sciencesphysical sciencesclassical mechanicsstatistical mechanicsnatural scienceschemical sciencescatalysisnatural sciencesmathematicspure mathematicsmathematical analysisdifferential equationspartial differential equations Słowa kluczowe Coarse-grained dynamics Monte Carlo simulation a posteriori estimates adaptivity information theory large deviations Program(-y) FP6-MOBILITY - Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006 Temat(-y) MOBILITY-4.2 - Marie Curie International Reintegration Grants (IRG) Zaproszenie do składania wniosków FP6-2002-MOBILITY-12 Zobacz inne projekty w ramach tego zaproszenia System finansowania IRG - Marie Curie actions-International re-integration grants Koordynator FOUNDATION FOR RESEARCH AND TECHNOLOGY-HELLAS Wkład UE Brak danych Adres VASSILIKA VOUTON HERAKLION Grecja Zobacz na mapie Linki Strona internetowa Opens in new window Koszt całkowity Brak danych
