Highly scalable discrete-particle simulations with novel coarse-graining: Accessing the microscale

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F18%3A43893953" target="_blank" >RIV/44555601:13440/18:43893953 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/18:00491890
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2018.1471532" target="_blank" >http://dx.doi.org/10.1080/00268976.2018.1471532</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2018.1471532" target="_blank" >10.1080/00268976.2018.1471532</a>

Result language
angličtina
Original language name
Highly scalable discrete-particle simulations with novel coarse-graining: Accessing the microscale
Original language description
Simulating energetic materials with complex microstructure is a grand challenge, where until recently, an inherent gap in computational capabilities had existed in modelling grain-scale effects at the microscale. We have enabled a critical capability in modelling the multiscale nature of the energy release and propagation mechanisms in advanced energetic materials by implementing, in the widely used LAMMPS molecular dynamics (MD) package, several novel coarse-graining techniques that also treat chemical reactivity. Our innovative algorithmic developments rooted within the dissipative particle dynamics framework, along with performance optimisations and application of acceleration technologies, have enabled extensions in both the length and time scales far beyond those ever realised by atomistic reactive MD simulations. In this paper, we demonstrate these advances by modelling a shockwave propagating through a microstructured material and comparing performance with the state-of-the-art in atomistic reactive MD techniques. As a result of this work, unparalleled explorations in energetic materials research are now possible.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchical approach to the study of solid-fluid equilibria in complex system: theory, simulation and experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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