Structure and polymerization of liquid sulfur across the λ-transition
Manyi Yang, Enrico Trizio, Michele Parrinello
Abstract
-quality molecular dynamics simulations thanks to a combination of machine learning potentials and state-of-the-art enhanced sampling techniques. With our approach, we obtain structural results that are in good agreement with the experiments and we report precious dynamical insights into the mechanisms involved in the process.
Topics & Concepts
PolymerizationMolecular dynamicsAb initioSulfurLiquid liquidSampling (signal processing)Chemical physicsQuality (philosophy)ChemistryMaterials scienceTransition (genetics)Computational chemistryOrganic chemistryPhysicsPolymerChromatographyOpticsQuantum mechanicsDetectorBiochemistryGeneMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical StudiesMaterial Dynamics and Properties