Relaxation and transport properties of liquid n-triacontane

30th International Conference on Interaction of Intense Energy Fluxes with Matter

Kondratyuk, N.D.^1 ; Lankin, A.V.^1 ; Norman, G.E.^1 ; Stegailov, V.V.^1

Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Moscow

125412, Russia^1

关键词: All-atom model;    Directional orientation;    Disordered state;    Experimental values;    Green-Kubo formula;    n-Triacontane;    Required time;    United-atom models;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/653/1/012107/pdf
DOI  :  10.1088/1742-6596/653/1/012107

来源: IOP

【 摘 要 】

Molecular modelling is used to calculate transport properties and to study relaxation of liquid n-triacontane (C30H62). The problem is important in connection with the behavior of liquid isolators in a pre-breakdown state. Two all-atom models and a united-atom model are used. Shear viscosity is calculated using the Green-Kubo formula. The force fields are compared with each other using the following criteria: the required time for one molecular dynamics step, the compliance of the main physical and transport properties with experimental values. The problem of the system equilibration is considered. The united-atom potential is used to model the n-triacontane liquid with an initial directional orientation. The time of relaxation to the disordered state, when all molecules orientations are randomized, are obtained. The influence of the molecules orientations on the shear viscosity value and the shear viscosity relaxation are treated.