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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,[1][2] solids,[2][3] polymers,[4][5] proteins,[6][7][8][9] nucleic acids[10] as well as various physical and chemical phenomena (like adsorption, chemical reactions, diffusion).[8][11][12] Common types of multiscale modelling include QM/MM

History

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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.[7][8][9]

Areas of research

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In physics and chemistry, multiscale modeling is aimed at the 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 the 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.[citation needed]

In operations research, multiscale modeling addresses challenges for decision-makers that 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.[citation needed]

In meteorology, multiscale modeling is the modeling of the 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 ~ 500 m) which can see each possible cloud structure for the whole globe is computationally very expensive. On the other hand, a computationally feasible Global climate model (GCM), with grid size ~ 100 km, 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.[citation needed]

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:

See also

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References

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  1. ^ Chen, Shiyi; Doolen, Gary D. (1998-01-01). "Lattice Boltzmann Method for Fluid Flows". Annual Review of Fluid Mechanics. 30 (1): 329–364. Bibcode:1998AnRFM..30..329C. doi:10.1146/annurev.fluid.30.1.329.
  2. ^ a b Steinhauser, M. O. (2017). Multiscale Modeling of Fluids and Solids - Theory and Applications. ISBN 978-3662532225.
  3. ^ Oden, J. Tinsley; Vemaganti, Kumar; Moës, Nicolas (1999-04-16). "Hierarchical modeling of heterogeneous solids". Computer Methods in Applied Mechanics and Engineering. 172 (1): 3–25. Bibcode:1999CMAME.172....3O. doi:10.1016/S0045-7825(98)00224-2.
  4. ^ Zeng, Q. H.; Yu, A. B.; Lu, G. Q. (2008-02-01). "Multiscale modeling and simulation of polymer nanocomposites". Progress in Polymer Science. 33 (2): 191–269. doi:10.1016/j.progpolymsci.2007.09.002.
  5. ^ Baeurle, S. A. (2008). "Multiscale modeling of polymer materials using field-theoretic methodologies: A survey about recent developments". Journal of Mathematical Chemistry. 46 (2): 363–426. doi:10.1007/s10910-008-9467-3.
  6. ^ 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. 116 (14): 7898–936. doi:10.1021/acs.chemrev.6b00163. ISSN 0009-2665. PMID 27333362.
  7. ^ a b 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. PMID 25100216.
  8. ^ a b c 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. PMID 25066036.
  9. ^ a b 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. PMC 4948593. PMID 25060243.
  10. ^ De Pablo, Juan J. (2011). "Coarse-Grained Simulations of Macromolecules: From DNA to Nanocomposites". Annual Review of Physical Chemistry. 62: 555–74. Bibcode:2011ARPC...62..555D. doi:10.1146/annurev-physchem-032210-103458. PMID 21219152.
  11. ^ Knizhnik, A.A.; Bagaturyants, A.A.; Belov, I.V.; Potapkin, B.V.; Korkin, A.A. (2002). "An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si surface". Computational Materials Science. 24 (1–2): 128–132. doi:10.1016/S0927-0256(02)00174-X.
  12. ^ Adamson, S.; Astapenko, V.; Chernysheva, I.; Chorkov, V.; Deminsky, M.; Demchenko, G.; Demura, A.; Demyanov, A.; et al. (2007). "Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: Application to Ar GaI3 system". Journal of Physics D: Applied Physics. 40 (13): 3857–3881. Bibcode:2007JPhD...40.3857A. doi:10.1088/0022-3727/40/13/S06.

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Further reading

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  • 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.
  • Tao, Wei-Kuo; Chern, Jiun-Dar; Atlas, Robert; Randall, David; Khairoutdinov, Marat; Li, Jui-Lin; Waliser, Duane E.; Hou, Arthur; et al. (2009). "A Multiscale Modeling System: Developments, Applications, and Critical Issues". Bulletin of the American Meteorological Society. 90 (4): 515–534. Bibcode:2009BAMS...90..515T. doi:10.1175/2008BAMS2542.1. hdl:2060/20080039624.

Category:Computational physics Category:Mathematical modeling

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