Mathematical modelling of pore formation in polymers using supercritical fluid media in the Ornstein-Zernike approximation

International Workshop "Advanced Technologies in Material Science, Mechanical and Automation Engineering – MIP: Engineering – 2019"

材料科学;机械制造;原子能学

Gil'Mutdinov, I.M.^1 ; Kuznetsova, I.V.^1 ; Gil'Mutdinov, I.I.^1 ; Sabirzyanov, A.N.^1

Kazan National Research Technological University, Kazan, Russia^1

关键词: Attraction energies;    Intermolecular interaction potentials;    Lennard-Jones pair interactions;    Ornstein-Zernike approximation;    Potential profiles;    Pure carbon dioxide;    Supercritical carbon dioxides;    Thermodynamic conditions;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/537/6/062015/pdf
DOI  :  10.1088/1757-899X/537/6/062015

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The paper studies the process of pore formation using supercritical fluid media. A mathematical model of pore formation in polymers in the process of supercritical carbon dioxide decompression has been developed, taking into account fluctuations in the Ornstein-Zernike approximation based on Patel-Teja cubic equation. Calculations and comparison with experimental data are given on the example of pore formation in polystyrene, which showed satisfactory agreement of the theory with experiment. Parameters of the Lennard-Jones pair interaction potential for carbon dioxide in the carbon dioxide-polystyrene system were obtained. The diffusion coefficient of supercritical carbon dioxide in a polymer takes on a different value than the coefficient of self-diffusion of pure carbon dioxide under the same thermodynamic conditions due to a change in the Lenard-Jones potential profile in a polymeric medium. The obtained values of the parameters of the Lennard-Jones equation, namely, the parameters of the intermolecular interaction potential and the maximum value of the attraction energy, make it possible to adequately estimate the value of the diffusion coefficient under given thermodynamic conditions.