Cooperativity in Molecular Dynamics Structural Models and the Dielectric Spectra of 1,2-Ethanediol
- Авторлар: Usacheva T.1
-
Мекемелер:
- Department of Chemistry
- Шығарылым: Том 92, № 5 (2018)
- Беттер: 933-942
- Бөлім: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170001
- DOI: https://doi.org/10.1134/S0036024418050333
- ID: 170001
Дәйексөз келтіру
Аннотация
Linear relationships are established between the experimental equilibrium correlation factor and the molecular dynamics (MD) mean 〈cos ϕ〉 value of the О–Н···О bond angle and the longitudinal component of the unit vector of the mean statistical dipole moment of the cluster in liquid 1,2-ethanediol (12ED). The achievements of modern MD models in describing the experimental dispersion of the permittivity of 12ED by both continuous and discrete relaxation time spectra are analyzed. The advantage computer MD experiments have over dielectric spectroscopy for calculating relaxation time and determining the molecular diffusion mechanisms of the rearrangement of the network 12ED structure, which is more complex than water, is demonstrated.
Негізгі сөздер
Авторлар туралы
T. Usacheva
Department of Chemistry
Хат алмасуға жауапты Автор.
Email: tmu-2015@yandex.ru
Ресей, Moscow, 119991