Work

Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion

Year: 2025

Type: article

Abstract: The first experimental evidence of quantum Drude oscillator behavior in liquids is uncovered using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial distribution functions. Furthermore, classical force fields for noble gases are shown to be reduced to a single parameter through simple empirical relations linked to atomic dipole polarizability. These findings highlight how neutron scattering data can inspire innovative force field design and offer insight into interatomic forces to advance molecular simulations.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0260274

Authors: B. L. Shanks, H. W. Sullivan, P. Jungwirth, M. P. Hoepfner

Institutions: Czech Academy of Sciences, University of Utah, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, University of Minnesota

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, Office of Science, Basic Energy Sciences

Awards: MULTI-SCALE FLUID-SOLID INTERACTIONS IN ARCHITECTED AND NATURAL MATERIALS (MUSE), G2877323426, MULTI-SCALE FLUID-SOLID INTERACTIONS IN ARCHITECTED AND NATURAL MATERIALS (MUSE), G6727630746