Understanding the impact of atomic-scale structure on viscosity in complex liquids using atomic-level shear stress correlations
Ferreira Grizzi, Vitor
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https://hdl.handle.net/2142/127402
Description
Title
Understanding the impact of atomic-scale structure on viscosity in complex liquids using atomic-level shear stress correlations
Author(s)
Ferreira Grizzi, Vitor
Issue Date
2024-12-06
Director of Research (if dissertation) or Advisor (if thesis)
Zhang, Yang
Doctoral Committee Chair(s)
Xi, Jianqi
Committee Member(s)
Heuser, Brent J
Meidani, Hadi
Department of Study
Nuclear, Plasma, & Rad Engr
Discipline
Nuclear, Plasma, Radiolgc Engr
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
viscosity
liquid
molten salts
Abstract
Understanding the role of medium-range structural ordering in liquids, particularly molten salts, is critical for grasping how atomic arrangements influence transport properties like viscosity. Medium-range ordering, characterized by spatial persistent spatial correlations of a few units, often manifests as a pre-peak in the structure factor and indicates an arrangement of atoms beyond immediate neighbors. Despite the known impacts of the structure on properties such as viscosity, the specific mechanisms and connections to such ordering have remained unclear, especially in complex fluids like molten salts. Leveraging the Green-Kubo relations, which is an important application of the fundamental Fluctuation-Dissipation theorem, this study aims to elucidate the underlying principles connecting structure and viscosity. Investigations focused on decomposing the Green-Kubo relation for viscosity in terms of individual atomic stresses and examining how enhanced stress correlations within clusters compare to those in the bulk liquid. This idea was tested through Molecular Dynamics simulations, and its confirmation could pioneer a novel understanding of viscosity's relationship to atomic structure. Beyond theoretical implications, these insights could impact engineering applications such as Molten Salt Reactors, where clusters are observed when nuclear fuel is mixed into pure salt. Accurate computer simulations of these systems depend on precise viscosity parameters, which can be affected by the evolving structure of the molten salt over time.
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