New method of increased accuracy for the calculation of intermolecular interactions in thermotropic polymers

• Main Author: Ebtisam A. Aldaais
• Format: Article
• Language: English
• Published: Elsevier 2019-08-01
• Series: Results in Materials
• Subjects: Thermotropic polymers; Decoupled SCF theory; Polymer physics
• Online Access: http://www.sciencedirect.com/science/article/pii/S2590048X19300135

Thermotropic polymeric tissues have attracted considerable scientific interest for their useful biomedical applications. The complex coupling of van der Waals and steric interactions influences the thermal response of polymers’ molecular structure. Comprehensive theories that govern the molecular reorganization define the intramolecular interactions as the interactions between segments of the same polymer, and intermolecular interactions as the interactions between different polymers' segments of differ. The attractive interactions between polymer segments are determined via exact calculations of the intramolecular interactions, while the intermolecular interactions are treated with a self-consistent approximation, which leads to the double counting of the intermolecular interactions. Our decoupled self-consistent field theory (SCF) corrects for that double counting. The results show that the decoupled SCF theory considers less attractive energy than the standard one. These results improve the calculations of several parameters, such as the polymers end-to-end distance, and distinguish the critical parameters that lead to the formation of micelles.