Advances in multiscale modeling for novel and emerging technologies
Open Access
- 20 July 2021
- journal article
- review article
- Published by Springer Nature in The European Physical Journal D
- Vol. 75 (7) , 1-18
Abstract
Computational multiscale modeling encompasses a wide range of end-products and a great number of technological applications. This paper provides an overview of the computational multiscale modeling approach based on utilization of MBN Explorer and MBN Studio software packages, the universal and powerful tools for computational modeling in different areas of challenging research arising in connection with the development of novel and emerging technologies. Three illustrative case studies of multiscale modeling are reviewed in relation to: (i) the development of novel sources of monochromatic high-energy radiation based on the crystalline undulators, (ii) controlled fabrication of nanostructures using the focused electron-beam induced deposition, and (iii) ion-beam cancer therapy. These examples illustrate the key algorithms and unique methodologies implemented in the software. Graphic draftpsKeywords
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Funding Information
- European Cooperation in Science and Technology (CA17126 “Towards understanding and modelling intense electronic excitation” (TUMIEE))
- Deutsche Forschungsgemeinschaft (415716638, 413220201)
- Deutsche Forschungsgemeinschaft (SFB1372, GRK1885)
- Volkswagen Foundation (Lichtenberg professorship)
- H2020 Marie Sklodowska-Curie Actions (“Radio-NP” project (GA 794733), “RADON” project (GA 872494))
- H2020 Marie Skłodowska-Curie Actions (“N-LIGHT” project (GA 872196))
This publication has 87 references indexed in Scilit:
- Simulation of ultra-relativistic electrons and positrons channeling in crystals with MBN ExplorerJournal of Computational Physics, 2013
- Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamicsNature, 2013
- Biodamage via shock waves initiated by irradiation with ionsScientific Reports, 2013
- Focused electron beam induced deposition: A perspectiveBeilstein Journal of Nanotechnology, 2012
- Spontaneous dissociation of Co2(CO)8and autocatalytic growth of Co on SiO2: A combined experimental and theoretical investigationBeilstein Journal of Nanotechnology, 2012
- Thermomechanical damage of nucleosome by the shock wave initiated by ion passing through liquid waterNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2012
- Ion-induced electron production in tissue-like media and DNA damage mechanismsThe European Physical Journal D, 2008
- High performance computing in biology: Multimillion atom simulations of nanoscale systemsJournal of Structural Biology, 2007
- Low-Energy Electron Penetration Range in Liquid WaterRadiation Research, 2002
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998