Published March 30, 2025 | Version v1
Poster Open

Characterizing dynamical heterogeneity in a supercooled glass-forming diatomic liquid

Description

We use molecular dynamics simulations to investigate a 3D supercooled liquid of diatomic molecules interacting via the Lennard-Jones potential. We simulate the system for temperatures approaching the glass transition and verify that the system does not crystallize by measuring local order parameters and correlation functions. We use the overlap to study the translational dynamics and introduce a rotational overlap measure to examine the orientational dynamics as the system slows down. We investigate the heterogeneous dynamics for both types of degrees of freedom.

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Additional details

Funding

U.S. National Science Foundation
Local relaxation rates and heterogeneity in glassy dynamics DMR-2452063
U.S. National Science Foundation
Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS) 2138259
U.S. National Science Foundation
Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI 2138286
U.S. National Science Foundation
Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT) 2138307
U.S. National Science Foundation
Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services 2137603
U.S. National Science Foundation
ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI) 2138296

References

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