Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line
- Departamento de Ciencias y Técnicas Fisicoquímicas, Universidad Nacional de Educación a Distancia, Paseo Senda del Rey 9, 28040 Madrid (Spain)
Liquid neon, liquid para-hydrogen, and the quantum hard-sphere fluid are studied with path integral Monte Carlo simulations and the Ornstein-Zernike pair equation on their respective crystallization lines. The results cover the whole sets of structures in the r-space and the k-space and, for completeness, the internal energies, pressures and isothermal compressibilities. Comparison with experiment is made wherever possible, and the possibilities of establishing k-space criteria for quantum crystallization based on the path-integral centroids are discussed. In this regard, the results show that the centroid structure factor contains two significant parameters related to its main peak features (amplitude and shape) that can be useful to characterize freezing.
- OSTI ID:
- 22660886
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 9; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theory of freezing: The inhomogeneous Ornstein-Zernike equation
A pressure consistent bridge correction of Kovalenko-Hirata closure in Ornstein-Zernike theory for Lennard-Jones fluids by apparently adjusting sigma parameter