Open AccessTheory and Calculation of Nontraditional Stable Isotope Fractionation
Author(s) -
Zhenyu Han,
Guilin Han
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2083/2/022111
Subject(s) - anharmonicity , monte carlo method , simple (philosophy) , statistical physics , fractionation , path (computing) , volume (thermodynamics) , computer science , chemistry , physics , thermodynamics , mathematics , quantum mechanics , philosophy , statistics , epistemology , programming language , organic chemistry
This paper conducts processing on isotope anharmonic effect with molecular dynamics method and Monte Carlo method based on path integration. It introduces the theoretical calculation method of pressure effect, and finally the nuclear volume effect and its theoretical calculation method, stressing that the nuclear volume effect is an important part of isotopic studies of heavy metals in the future. This paper makes an analysis on the equilibrium fractionation theory based on simple harmonic approximation.