Multiscale modeling

Modeling approaches and their scales

Multiscale modeling or multiscale mathematics is the field of solving problems that have important features at multiple scales of time and/or space. Important problems include multiscale modeling of fluids,[1][2][3] solids,[2][4] polymers,[5][6] proteins,[7][8][9][10] nucleic acids[11] as well as various physical and chemical phenomena (like adsorption, chemical reactions, diffusion).[9][12][13][14]

An example of such problems involve the Navier–Stokes equations for incompressible fluid flow.

In a wide variety of applications, the stress tensor is given as a linear function of the gradient . Such a choice for has been proven to be sufficient for describing the dynamics of a broad range of fluids. However, its use for more complex fluids such as polymers is dubious. In such a case, it may be necessary to use multiscale modeling to accurately model the system such that the stress tensor can be extracted without requiring the computational cost of a full microscale simulation.[15]

  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. ^ Martins, Ernane de Freitas; da Silva, Gabriela Dias; Salvador, Michele Aparecida; Baptista, Alvaro David Torrez; de Almeida, James Moraes; Miranda, Caetano Rodrigues (2019-10-28). "Uncovering the Mechanisms of Low-Salinity Water Injection EOR Processes: A Molecular Simulation Viewpoint". OTC-29885-MS. OTC. doi:10.4043/29885-MS.
  4. ^ 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.
  5. ^ 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.
  6. ^ 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. S2CID 117867762.
  7. ^ 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.
  8. ^ 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.
  9. ^ a b Cite error: The named reference :1 was invoked but never defined (see the help page).
  10. ^ Cite error: The named reference :2 was invoked but never defined (see the help page).
  11. ^ 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.
  12. ^ 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.
  13. ^ 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. S2CID 97819264.
  14. ^ da Silva, Gabriela Dias; de Freitas Martins, Ernane; Salvador, Michele Aparecida; Baptista, Alvaro David Torrez; de Almeida, James Moraes; Miranda, Caetano Rodrigues (2019). "From Atoms to Pre-salt Reservoirs: Multiscale Simulations of the Low-Salinity Enhanced Oil Recovery Mechanisms". Polytechnica. 2 (1–2): 30–50. doi:10.1007/s41050-019-00014-1. ISSN 2520-8497.
  15. ^ E, Weinan (2011). Principles of multiscale modeling. Cambridge: Cambridge University Press. ISBN 978-1-107-09654-7. OCLC 721888752.