Molecular dynamics simulation of structure formation of comb-shaped polymer liquid crystals

Alexander N. Efleev; Alexander I. Melker

doi:10.1117/12.299598

1 January 1998 Molecular dynamics simulation of structure formation of comb-shaped polymer liquid crystals

Alexander N. Efleev, Alexander I. Melker

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/10.1117/12.299598
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 self-organization of comb-shaped polymer liquid crystal (PLC) chains into condensed globules and their disintegration using molecular dynamics method. We have found that a globule structure is formed in several stages: at first, a primary structure (stripe domains) comes into being as a result of sided chains attachment to the main chain, the second stage is associated with dimensional transformation of the stripe domains into 2D liquid-crystal-rich sandwich domains, during the third or aggregation stage a condensed globule forms from the domains, in the fourth stage this globule transforms to a loose globule which is disintegrated in the fifth stage, and during the sixth stage the disintegrated globule exhibits Brownian motion of its constituents. As in the case of longitudinal PLC chains, the self-organization stages of comb-shaped PLCs can be identified with the help of a temperature, pair correlation functions, and an anisotropy factor. By analogy with the longitudinal PLCs self-organization, it is found that two types of LC domains are formed during the self-organizations of comb-shaped PLC chains, namely, stripe and sandwich domains.

Citation Download Citation

Alexander N. Efleev and Alexander I. Melker "Molecular dynamics simulation of structure formation of comb-shaped polymer liquid crystals", 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/10.1117/12.299598

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KEYWORDS

Photonic integrated circuits

Macromolecules

Polymers

Liquid crystals

Correlation function

Chemical elements

Computer simulations

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