Simulation of conductivity of polymer films on metal surface

4th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Maksimova, O.G.^1 ; Maksimov, A.V.^1 ; Baidganov, A.R.^1

Cherepovets State University, Pr. Lunacharskii 5, Cherepovets

162600, Russia^1

关键词: Direction of movements;    Electric double layer;    Interaction energies;    Intermolecular interactions;    Metropolis algorithms;    Orientational interactions;    Protective properties;    Three dimensional lattice models;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/633/1/012049/pdf
DOI  :  10.1088/1742-6596/633/1/012049

来源: IOP

【 摘 要 】

In this paper, protective properties of polymer films are analyzed. The simulation is performed by means of the Monte-Carlo method on the basis of three-dimensional lattice model of polymer system with orientational interactions [1]. Initially, configuration of polymer system is calculated by the Metropolis algorithm taking into account the characteristics of the internal structure (constants of intermolecular interactions etc.), temperature regime and metal quality. Further, for the study of conductivity, the motion of charged particles within the proposed lattice model is investigated on the basis of the calculated configuration. The interaction energy of the oxygen atom with eight neighboring links of polymer chains and electric double layer on the metallic surface is accounted. The direction of movement of charged particles is calculated by the Monte-Carlo method according to the energy advantage of its position. This method allows to calculate the number of charged particles passing through the polymer film and reaching the metal sheet surface. The dependences of conductivity on temperature, film thickness, and distance between molecular layers are obtained. It is shown that there is an optimum density for the given film thickness at which it possesses protective properties. The adequacy of the developed mathematical models and calculated dependences are verified by comparison with laboratory data and production testing.