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A model for transits in dynamic response theory.

Giulia De Lorenzi-Venneri¹, Duane C Wallace

¹Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA. gvenneri@lanl.gov

The Journal of Chemical Physics

|January 7, 2006

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Vibration-transit (V-T) theory now describes nonequilibrium properties of liquids, accurately modeling the dynamic structure factor. This approach unifies equilibrium and nonequilibrium properties using vibrations and transits.

Area of Science:

Condensed matter physics
Statistical mechanics
Physical chemistry

Background:

Vibration-transit (V-T) theory accurately calculates equilibrium thermodynamic properties of monatomic liquids using an approximate Hamiltonian.
The theory models vibrations in harmonic random valleys, providing a first-principles account of liquid properties at melting point.

Purpose of the Study:

Extend V-T theory to nonequilibrium properties, specifically the dynamic structure factor S(q,omega).
Investigate the role of transits in disrupting vibrational correlations and contributing to inelastic scattering.

Main Methods:

Applied V-T theory to the dynamic structure factor S(q,omega) for liquid sodium.
Developed a parametrized model for transit effects on vibrational motion.

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Compared model predictions with molecular-dynamics (MD) calculations and inelastic x-ray scattering data.

Main Results:

The vibrational component of V-T theory accurately predicted the Brillouin peak dispersion curve for liquid sodium.
The parametrized V-T model successfully fitted MD results for S(q,omega) in liquid sodium.
Discrepancies at large q were attributed to multimode vibrational scattering.

Conclusions:

V-T theory provides a universal framework for describing both equilibrium and nonequilibrium properties of liquids.
The theory unifies thermodynamic functions and time correlation functions based on vibrations and transits.
V-T theory offers a robust alternative to mode coupling theory for modeling S(q,omega).