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

• Published in: Crystals (Basel) Vol. 14; no. 8; p. 741
• Main Authors: Giusepponi, Simone, Buonocore, Francesco, Celino, Massimo, Iaboni, Andrea, Frattolillo, Antonio, Migliori, Silvio
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.08.2024
• Subjects: Argon; Chemical research; Cryoforming; Cryogenic properties; cryogenic solid formation; Crystal growth; Crystal structure; Crystals; Deuterium; Dynamic structural analysis; Equilibrium; Free surfaces; Fusion; Fusion reactors; Gas pressure; Gases; high–throughput; HPC; Materials; Materials at low temperatures; Molecular dynamics; molecular dynamics simulations; Molecular structure; Neon; Nuclear fusion; Nuclear fusion reactors; Nuclear reactors; Phase transitions; Plasma; Simulation; Smoothness; Solid phases; Solids; Structure; Temperature; Thermodynamics; two-phase system; Italy
• ISSN: 2073-4352; 2073-4352
• DOI: 10.3390/cryst14080741

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.