Advances in multiscale modeling for novel and emerging technologies
arXiv:2107.03808 · doi:10.1140/epjd/s10053-021-00213-5
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 the 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.
arXiv comment18 pages, 16 figures. Review paper to be published in Eur. Phys. J. D
References in corpus (31)
- Focused electron beam induced deposition meets materials science
- Physics of ion beam cancer therapy: a multi-scale approach
- Coherent radiation of an ultra-relativistic charged particle channeled in a periodically bent crystal
- Photon emission by an ultra-relativistic particle channeling in a periodically bent crystal
- Channeling of Positrons through Periodically Bent Crystals: on Feasibility of Crystalline Undulator and Gamma-Laser
- Ion-induced electron production in tissue-like media and DNA damage mechanisms
- Simulation of Ultra-Relativistic Electrons and Positrons Channeling in Crystals with MBN Explorer
- Transient electrical conductivity of W-based electron beam induced deposits during growth, irradiation and exposure to air
- Spontaneous Dissociation of Co2(CO)8 and Autocatalytic growth of Co on SiO2 : A Combined Experimental and Theoretical Investigation
- Studying chemical reactions in biological systems with MBN Explorer: implementation of molecular mechanics with dynamical topology
- The influence of the dechanneling process on the photon emission by an ultra-relativistc positron channeling in a periodically bent crystal
- Secondary electron emission and yield spectra of metals from Monte Carlo simulations and experiments
- Fragmentation pathways of nanofractal structures on surface
- Transport of secondary electrons and reactive species in ion tracks
- Crystal-based intensive gamma-ray light sources
- Total energy losses due to the radiation in an acoustically based undulator: the undulator and the channeling radiation included
- All-atom relativistic molecular dynamics simulations of channeling and radiation processes in oriented crystals
- Multiscale simulation of the focused electron beam induced deposition process
- Molecular dynamics study of accelerated ion-induced shock waves in biological media
- Calculation of complex DNA damage induced by ions
- Radial doses around energetic ion tracks and the onset of shock waves on the nanoscale
- The effect of ion-induced shock waves on the transport of reacting species around energetic ion tracks
- Radiation from multi-GeV electrons and positrons in periodically bent silicon crystal
- Simulation of Channeling and Radiation of 855 MeV Electrons and Positrons in a Small-Amplitude Short-Period Bent Crystal
- Double strand breaks in DNA resulting from double-electron-emission events
- Reactive molecular dynamics simulations of organometallic compound W(CO)6 fragmentation
- Phenomenon-based prediction of relative biological effectiveness of ion beams by means of the MultiScale Approach
- Modeling the effect of ion-induced shock waves and DNA breakage with the reactive CHARMM force field
- Channeling of electrons and positrons in straight and periodically bent diamond(110) crystals
- Dynamics and fragmentation mechanism of (CH3-C5H4)Pt(CH3)3 on SiO2 Surfaces
- Interplay and specific features of radiation mechanisms of electrons and positrons in crystalline undulators