Conformational Analysis of Polysiloxanes Substituted with Azobenzene
Journal Title: BULETINUL INSTITUTULUI POLITEHNIC DIN IASI, CHIMIE SI INGINERIE CHIMICA - Year 2017, Vol 63, Issue 2
Abstract
This work presents a molecular modeling study with regard to the conformational behaviour of azo-polysiloxane in function of the content in cis azobenzene (CA). Molecular dynamics was used to carry a NVT simulation of azobenzene substituted polysiloxane in bulk. Conformational analysis was performed to determine how the CA concentration affects the polymeric chain’s three-dimensional structure. The radius of gyration was found not to change with the variation of CA content, while the potential energy increased with the increasing of CA percentage. The low change in free volume from one structure to another supports the constant radius of gyration. The correlated results suggest that the CA brings conformational tension on the structure. The macromolecular chain is unable to position itself in a less structural conflictive arrangement and determines a growth in potential energy. More studies are needed for further investigation and to link these findings with simulations in layer and solution.
Authors and Affiliations
SIMONA CIOBOTĂRESCU, ELENA LUIZA EPURE, NICOLAE HURDUC
Keywords
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