15197

13662

كارشناسي ارشد

مهندسي شيمي(صنايع پليمر)

اصفهان : دانشگاه صنعتي اصفهان

1398

دوازده، 72ص.: مصور(رنگي)، جدول، نمودار.

احمد اسدي نژاد

مرتضي صادقي، كيومرث اسكندري

1398/07/24

كتابنامه

مهندسي شيمي

مهندسي شيمي

1398/07/24

2567133

73 Study on Behavior of Poly 2 ethyl 2 oxazoline Chain near Pure Graphene Nanosheet and Functionalized Graphene Nanosheet using Molecular Dynamics Simulation Samira Foroutan foroutansamira@gmail com July 1 2019 Department of Chemical Engineering Isfahan University of Technology Isfahan 84156 83111 Iran Language Farsi Degree M Sc Dr Ahmad Asadinezhad asadinezhad@cc iut ac ir ABSTRACT Molecular scale study on polymer chains behavior in the vicinity of nano reinforcements has been drawn into focus by researchers due to its influence on macroscopic properties Such a study by experimental means requires much time and expensive equipment besides having instrumental and operator errors This has stimulated theoretical research using computational means based on simulation methods such as molecular dynamics MD In current work the aim is to simulate poly 2 ethyl 2 oxazoline which is an aliphatic semiflexible polyester using MD near graphene nanosheet Graphene nanosheet was of square geometry with 20 nm dimension while poly 2 ethyl 2 oxazoline was simulated in three different chain lengths number of monomers 10 20 30 All simulations were carried out for 10 ns under three different temperatures 300 350 400 K Graphene nanosheets were studied in pure and functionalized forms where functionalization was performed using hydroxyl and carboxyl groups Energy diagrams variation against time revealed equilibration of the simulated systems MD snapshots showed conformational change of polymer chain upon interacting with graphene nanosheets Van der Waals interactions were found to be the predominant interactions Polymer chain was adsorbed onto graphene as a result of interactions where folded polymer chain adopted a flat arrangement parallel with graphene plane so that the polymer chain end to end vector remained parallel with graphene plane An increase in temperature led to an increase in polymer chain mobility and conformational order Such an order is also enhanced for the system with functionalized graphene Gyration radius was also found to increase when the polymer chain approached the graphene nanosheet Mean square displacement of polymer chain decreased as the polymer chain became near to graphene Keywords poly 2 ethyl 2 oxazoline molecular dynamics simulation graphene nanosheet

احمد اسدي نژاد

مرتضي صادقي، كيومرث اسكندري