Computer simulation of the mechanical properties of metamaterials

5th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Gerasimov, R.A.^1 ; Eremeyev, V.A.^1 ; Petrova, T.O.^1 ; Egorov, V.I.^2 ; Maksimova, O.G.^2 ; Maksimov, A.V.^2

Southern Federal University, 105/42 Bolshaya Sadovaya Str., Rostov-on-Don

344006, Russia^1

Cherepovets State University, 5 Lunacharskii Av., Cherepovets

162600, Russia^2

关键词: Crystalline polymers;    Dipole interaction;    Discrete modeling;    Discrete-continual model;    Equilibrium state;    Material parameter;    Metropolis algorithms;    Polymeric coatings;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/738/1/012100/pdf
DOI  :  10.1088/1742-6596/738/1/012100

来源: IOP

【 摘 要 】

For a hybrid discrete-continual model describing a system which consists of a substrate and polymer coating, we provide computer simulation of its mechanical properties for various levels of deformations. For the substrate, we apply the elastic model with the Hooke law while for the polymeric coating, we use a discrete model. Here we use the Stockmayer potential which is a Lennard-Jones potential with additional term which describes the dipole interactions between neighbour segments of polymer chains, that is Keesom energy. Using Monte-Carlo method with Metropolis algorithm for a given temperature the equilibrium state is determined. We obtain dependencies of the energy, force, bending moment and Young's modulus for various levels of deformations and for different values of temperature. We show that for the increase of the deformations level the influence of surface coating on the considered material parameters is less pronounced. We provide comparison of obtained results with experimental data on deformations of crystalline polymers (gutta-percha, etc.)