Conference Tools for 2024 TMS Annual Meeting & Exhibition

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About this Abstract
Meeting	2024 TMS Annual Meeting & Exhibition
Symposium	Materials Informatics to Accelerate Nuclear Materials Investigation
Presentation Title	Emergent Molecular Structure and Dynamics of Tetrahedral Liquids Revealed by Neural Network Forcefield Simulations and Neutron Spin Echo Experiments
Author(s)	Yang Zhang
On-Site Speaker (Planned)	Yang Zhang
Abstract Scope	Tetrahedral liquids are intriguing: they don’t pack the entire space, and they form networks of a variety of structures. As a result, tetrahedral liquids often exhibit fascinating phase behaviors like water. In this talk, I will discuss our recent neutron spin echo measurements of the collective dynamics as well as molecular dynamics (MD) simulations, using a neural network forcefield (NNFF), of another prototypical AX2-type tetrahedral network liquid, ZnCl2, which is a representative divalent chloride molten salt relevant to the design of molten salt reactors (MSR). We observed an unusual non-monotonic temperature-dependence of the stretching exponent β as the liquid is supercooled. Further simulations revealed that this unusual dynamic behavior is due to the competition between dynamic and chemical heterogeneity. This discovery may provide new insight into the unusual thermodynamic properties of tetrahedral liquids.
Proceedings Inclusion?	Planned:
Keywords	Nuclear Materials, Machine Learning, Modeling and Simulation

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Emergent Molecular Structure and Dynamics of Tetrahedral Liquids Revealed by Neural Network Forcefield Simulations and Neutron Spin Echo Experiments

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