In engineering, mathematics, physics, chemistry, bioinformatics, computational biology, meteorology and computer science, multiscale modeling or multiscale mathematics is the field of solving problems which have important features at multiple scales of time and/or space. Important problems include multiscale modeling of fluids, solids, polymers, proteins, nucleic acids as well as various physical and chemical phenomena (like adsorption, chemical reactions, diffusion).
Horstemeyer 2009, 2012 presented a historical review of the different disciplines (solid mechanics, numerical methods, mathematics, physics, and materials science) for solid materials related to multiscale materials modeling.
The aforementioned DOE multiscale modeling efforts were hierarchical in nature. The first concurrent multiscale model occurred when Michael Ortiz (Cal Tech) took the molecular dynamics code, Dynamo, (developed by Mike Baskes at Sandia National Labs) and with his students embedded it into a finite element code for the first time. Martin Karplus, Michael Levitt, Arieh Warshel 2013 were awarded a Nobel Prize in Chemistry for the development of a multiscale model method using both classical and quantum mechanical theory which were used to model large complex chemical systems and reactions.
Areas of research
In physics and chemistry, multiscale modeling is aimed to calculation of material properties or system behavior on one level using information or models from different levels. On each level particular approaches are used for description of a system. The following levels are usually distinguished: level of quantum mechanical models (information about electrons is included), level of molecular dynamics models (information about individual atoms is included), coarse-grained models (information about atoms and/or groups of atoms is included), mesoscale or nano level (information about large groups of atoms and/or molecule positions is included), level of continuum models, level of device models. Each level addresses a phenomenon over a specific window of length and time. Multiscale modeling is particularly important in integrated computational materials engineering since it allows the prediction of material properties or system behavior based on knowledge of the process-structure-property relationships.
In operations research, multiscale modeling addresses challenges for decision makers which come from multiscale phenomena across organizational, temporal and spatial scales. This theory fuses decision theory and multiscale mathematics and is referred to as multiscale decision-making. Multiscale decision-making draws upon the analogies between physical systems and complex man-made systems.
In meteorology, multiscale modeling is the modeling of interaction between weather systems of different spatial and temporal scales that produces the weather that we experience. The most challenging task is to model the way through which the weather systems interact as models cannot see beyond the limit of the model grid size. In other words, to run an atmospheric model that is having a grid size (very small ~ ) which can see each possible cloud structure for the whole globe is computationally very expensive. On the other hand, a computationally feasible 500 mGlobal climate model (GCM, with grid size ~ , cannot see the smaller cloud systems. So we need to come to a balance point so that the model becomes computationally feasible and at the same time we do not lose much information, with the help of making some rational guesses, a process called Parametrization. 100 km
Besides the many specific applications, one area of research is methods for the accurate and efficient solution of multiscale modeling problems. The primary areas of mathematical and algorithmic development include:
- Analytical modeling
- Center manifold and slow manifold theory
- Continuum modeling
- Discrete modeling
- Network-based modeling
- Statistical modeling
- Computational mechanics
- Equation-free modeling
- Integrated computational materials engineering
- Multiresolution analysis
- Space mapping
- Mississippi State University ICME Cyberinfrastructure
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- Steinhauser, M. O. (2008). Multiscale Modeling of Fluids and Solids - Theory and Applications. ISBN 978-3540751168.
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- Kmiecik, Sebastian; Gront, Dominik; Kolinski, Michal; Wieteska, Lukasz; Dawid, Aleksandra Elzbieta; Kolinski, Andrzej (2016-06-22). "Coarse-Grained Protein Models and Their Applications". Chemical Reviews. doi:10.1021/acs.chemrev.6b00163. ISSN 0009-2665.
- Levitt, Michael (2014-09-15). "Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)". Angewandte Chemie International Edition 53 (38): 10006–10018. doi:10.1002/anie.201403691. ISSN 1521-3773.
- Karplus, Martin (2014-09-15). "Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture)". Angewandte Chemie International Edition 53 (38): 9992–10005. doi:10.1002/anie.201403924. ISSN 1521-3773.
- Warshel, Arieh (2014-09-15). "Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)". Angewandte Chemie International Edition 53 (38): 10020–10031. doi:10.1002/anie.201403689. ISSN 1521-3773.
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- Horstemeyer, M. F. (2009). "Multiscale Modeling: A Review". In Leszczyński, Jerzy; Shukla, Manoj K. Practical Aspects of Computational Chemistry: Methods, Concepts and Applications. pp. 87–135. ISBN 978-90-481-2687-3.
- Horstemeyer, M. F. (2012). Integrated Computational Materials Engineering (ICME) for Metals. ISBN 978-1-118-02252-8.
- Rawson, Shelley D.; Margetts, Lee; Wong, Jason K. F.; Cartmell, Sarah H. (2014-05-20). "Sutured tendon repair; a multi-scale finite element model". Biomechanics and Modeling in Mechanobiology 14 (1): 123–133. doi:10.1007/s10237-014-0593-5. ISSN 1617-7959. PMC 4282689. PMID 24840732.
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- Multiscale Modeling of Materials (MMM-Tools) Project at Dr. Martin Steinhauser's group at the Fraunhofer-Institute for High-Speed Dynamics, Ernst-Mach-Institut, EMI, at Freiburg, Germany. Since 2013, M.O. Steinhauser is associated at the University of Basel, Switzerland.
- Multiscale Modeling Group: Institute of Physical & Theoretical Chemistry, University of Regensburg, Regensburg, Germany
- Hosseini, SA; Shah, N (2009). "Multiscale modelling of hydrothermal biomass pretreatment for chip size optimization". Bioresource technology 100 (9): 2621–8. doi:10.1016/j.biortech.2008.11.030. PMID 19136256.
- Multiscale Materials Modeling: Fourth International Conference, Tallahassee, FL, USA
- Multiscale Modeling Tools for Protein Structure Prediction and Protein Folding Simulations, Warsaw, Poland
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- Multiscale modeling for Materials Engineering: Set-up of quantitative micromechanical models
- Multiscale Material Modelling on High Performance Computer Architectures, MMM@HPC project
- Modeling Materials: Continuum, Atomistic and Multiscale Techniques (E. B. Tadmor and R. E. Miller, Cambridge University Press, 2011)
- Kremers, Enrique; De Durana, Jose Maria Gonzalez; Barambones, Oscar; Viejo, Pablo; Lewal, Norbert (2011). "Agent-Based Simulation of Wind Farm Generation at Multiple Time Scales". In Suvire, Gastón Orlando. Wind Farm: Impact in Power System and Alternatives to Improve the Integration. pp. 313–30. doi:10.5772/16531. ISBN 978-953-307-467-2.
- An Introduction to Computational Multiphysics II: Theoretical Background Part I Harvard University video series
- SIAM Journal of Multiscale Modeling and Simulation
- International Journal for Multiscale Computational Engineering
- Department of Energy Summer School on Multiscale Mathematics and High Performance Computing