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Vibrational theory for monatomic liquids

Journal Article · · Physical Review B
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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The construction of the vibration-transit theory of liquid dynamics is being presented in three sequential research reports. The first is on the entire condensed-matter collection of N-atom potential energy valleys and identification of the random valleys as the liquid domain. The present (second) report defines the vibrational Hamiltonian and describes its application to statistical mechanics. The following is a brief list of the major topics treated here. The vibrational Hamiltonian is universal, in that its potential energy is a single 3N-dimensional harmonic valley. The anharmonic contribution is also treated. The Hamiltonian is calibrated from first-principles calculations of the structural potential and the vibrational frequencies and eigenvectors. Exact quantum-statistical-mechanical functions are expressed in universal equations and are evaluated exactly from vibrational data. Exact classical-statistical-mechanical functions are also expressed in universal equations and are evaluated exactly from a few moments of the vibrational frequency distribution. The complete condensed-matter distributions of these moments are graphically displayed, and their use in statistical mechanics is clarified. In conclusion, the third report will present transit theory, which treats the motion of atoms between the N-atom potential energy valleys.
Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
89233218CNA000001
OSTI ID:
1532717
Alternate ID(s):
OSTI ID: 1546355
Report Number(s):
LA-UR--19-20181
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 10 Vol. 99; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (25)

Non-perturbative treatment of strongly-interacting fields: Insights from liquid theory journal August 2014
Peng-Robinson equation of state: 40 years through cubics journal September 2017
From van der Waals to VTPR: The systematic improvement of the van der Waals equation of state journal December 2010
The phonon theory of liquid thermodynamics journal May 2012
A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa journal November 1996
A generic model for the ionic contribution to the equation of state journal December 1991
Collective modes and thermodynamics of the liquid state journal December 2015
Force Correlations and Collective Movement in Classical Liquids journal November 1962
Dynamics, thermodynamics and structure of liquids and supercritical fluids: crossover at the Frenkel line journal March 2018
High-temperature free-energy expansion for metal fluids journal November 1982
Heat capacity of liquids: An approach from the solid phase journal September 2008
Liquid-state properties from first-principles density functional theory calculations: Static properties journal October 2010
Liquid heat capacity in the approach from the solid state: Anharmonic theory journal August 2011
Application of density functional theory calculations to the statistical mechanics of normal and anomalous melting journal November 2014
Multiphase aluminum equations of state via density functional theory journal October 2016
Potential energy surface of monatomic liquids journal August 2018
Liquid dynamics theory of high-temperature specific heat journal February 1998
Nature of the many-particle potential in the monatomic liquid state: Energetics, kinetics, and stability journal March 1999
Improved model for the transit entropy of monatomic liquids journal May 2009
Statistical mechanics model for the transit free energy of monatomic liquids journal April 2010
Two liquid states of matter: A dynamic line on a phase diagram journal March 2012
Quantum molecular dynamics of warm dense iron and a five-phase equation of state journal May 2018
Emergence and Evolution of the k Gap in Spectra of Liquid and Supercritical States journal May 2017
Short-Wavelength Collective Excitations in Liquid Rubidium Observed by Coherent Neutron Scattering journal January 1974
Thermodynamic Fluid Equations-of-State journal January 2018

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY