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A High–Throughput Molecular Dynamics Study for the Modeling of Cryogenic Solid Formation

Authors :
Simone Giusepponi
Francesco Buonocore
Massimo Celino
Andrea Iaboni
Antonio Frattolillo
Silvio Migliori
Source :
Crystals, Vol 14, Iss 8, p 741 (2024)
Publication Year :
2024
Publisher :
MDPI AG, 2024.

Abstract

To predict the favorable thermodynamical conditions and characterize cryogenic pellet formations for applications in nuclear fusion reactors, a high–throughput molecular dynamics study based on a unified framework to simulate the growth process of cryogenic solids (molecular deuterium, neon, argon) under gas pressure have been designed. These elements are used in fusion nuclear plants as fuel materials and to reduce the damage risks for the plasma-facing components in case of a plasma disruption. The unified framework is based on the use of workflows that permit management in HPC facilities, the submission of a massive number of molecular dynamics simulations, and handle huge amounts of data. This simplifies a variety of operations for the user, allowing for significant time savings and efficient organization of the generated data. This approach permits the use of large-scale parallel simulations on supercomputers to reproduce the solid–gas equilibrium curves of cryogenic solids like molecular deuterium, neon, and argon, and to analyze and characterize the reconstructed solid phase in terms of the separation between initial and reconstructed solid slabs, the smoothness of the free surfaces and type of the crystal structure. These properties represent good indicators for the quality of the final materials and provide effective indications regarding the optimal thermodynamical conditions of the growing process.

Details

Language :
English
ISSN :
20734352
Volume :
14
Issue :
8
Database :
Directory of Open Access Journals
Journal :
Crystals
Publication Type :
Academic Journal
Accession number :
edsdoj.9142a8e42c14465b80fbb8c04d041564
Document Type :
article
Full Text :
https://doi.org/10.3390/cryst14080741