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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/67985858:_____/18:00491890

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

116

Číslo periodika v rámci svazku

15-16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

2061-2069

Kód UT WoS článku

000437722400015

EID výsledku v databázi Scopus

2-s2.0-85046903325