Polymer deformation: computer simulation and theory of compression of a polymer crystal

Alexander I. Melker; Alexandre A. Ivanov; Sergei N. Romanov

doi:10.1117/12.299599

1 January 1998 Polymer deformation: computer simulation and theory of compression of a polymer crystal

Alexander I. Melker, Alexandre A. Ivanov, Sergei N. Romanov

Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299599
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

Abstract

In this contribution, we report on a study of the compression of a crystalline polymer. This process is computer simulated by the method of molecular dynamics using the bead model. The initial crystalline structure is obtained by the self-organization procedure. The structure contains 500 beads and consists of two crystalline globules. Macroscopic characteristics like the stress-strain relation, temperature change during deformation, and mesoscopic characteristics like displacements, velocities, and paths of layer-averaged beads as well as microscopic changes are investigated. It is found that the stress-strain diagrams consist of three parts. The first part is due to elastic deformation, the second part is associated with laminar and turbulent flow of the layer-averaged beads, and the third one is related to periodic turbulent flow. These modes of motion correlate with the movement of polymer chain segments leading to the transformation of the initially perfect crystalline structure into a highly orientated one. On the basis of the observed structure changes, a constitutive equation is suggested. The equation describes work-hardening of polymer crystals under compression.

Citation Download Citation

Alexander I. Melker, Alexandre A. Ivanov, and Sergei N. Romanov "Polymer deformation: computer simulation and theory of compression of a polymer crystal", Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); https://doi.org/10.1117/12.299599

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KEYWORDS

Polymers

Crystals

Computer simulations

Particles

Crystallography

Solar concentrators

Astatine

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