شماره ركورد كنفرانس :
5041
عنوان مقاله :
Effect of Alkyl-Functionalization on the Properties of Graphene/ Conjugated Polymer Nanocomposites
Author/Authors :
G. Pishehvarz Department of chemical and petroleum Engineering - University of Tabriz, Tabriz, Iran , H. Erfan-Niya Department of chemical and petroleum Engineering - University of Tabriz, Tabriz, Iran , E. Zaminpayma Department of Physics - Islamic Azad University Qazvin Branch, Qazvin, Iran
كليدواژه :
Adsorption , Alkylation , Graphene , conjugated polymer , Molecular dynamics
عنوان كنفرانس :
The 10th International Chemical Engineering Congress & Exhibition (IChEC 2018)
چكيده فارسي :
فاقد چكيده فارسي
چكيده لاتين :
The aim of this work is study on the effect of alkylated graphene (AG) sheet with aliphatic amines on the toughness of polymer nanocomposites using molecular dynamics simulation. The different alkyl-amines including ethyl-, butyl-, and hexyl-amines were attached to the surface of graphene to create the AG sheet. The studied polymers are poly(3-hexylthiophene) (P3HT) and poly(phenothiazine vinylene-polythiophene) (PTZV-PT) with conjugated side chain. The results revealed the amount of reinforcement of nanocomposites increased by using AG sheets with respect to pristine graphene. The effect of temperature on the interaction energy of graphene / polymer nanocomposites was evaluated in which the significant result was not observed for P3HT and PTZV-PT polymer. Location of reaction sites was determined using the radial distribution function (RDF) profiles. Also, the analysis on the structural property of polymers, based on their radius of gyration, demonstrate the uniform adsorption of P3HT on the G- and AG-sheets with respect to PTZV-PT.
