Open AccessЭлектронные и теплофизические свойства газовых гидратов: результаты моделирования из первых принципов
Author(s) -
М.Б. Юнусов,
Р.М. Хуснутдинов,
А.В. Мокшин
Publication year - 2021
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2021.02.50485.203
Subject(s) - clathrate hydrate , hydrate , methane , band gap , ab initio , fermi energy , fermi level , heat capacity , electronic structure , materials science , chemistry , condensed matter physics , thermodynamics , electron , computational chemistry , physics , organic chemistry , quantum mechanics
The results of an ab-initio molecular dynamics study of the electronic and thermophysical properties of methane hydrate with a cubic sI structure are presented. Good agreement of the simulation results for heat capacity at constant volume and density with experimental data is found. Based on the analysis of the density of electronic states, the temperature dependences of the electronic properties of methane hydrate, including the Fermi energy level, width and boundaries of the band gap are determined. For the empty framework of the hydrate (water clathrate framework), the electron energy spectra E(k) were calculated along the directions M-X, X-G, G-M, and G-R. It was found that the presence of CH4 molecules in an aqueous clathrate leads to an increase in the Fermi energy of the hydrate from 2.4 to 3.0 eV.