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Morteza Ghorbanzadeh Ahangari

Morteza Ghorbanzadeh Ahangari

Academic rank: Associate Professor
ORCID:
Education: PhD.
ScopusId:
Faculty: Faculty of Technology and Engineering
Address:
Phone: 35305107

Research

Title
Atomistic modeling of interfacial interaction between polyvinyl chloride and polypropylene with Boron-Nitride monolayer sheet: A density functional theory study
Type
JournalPaper
Keywords
Polypropylene; Polyvinyl chloride; Adsorption; Boron-Nitride graphene; DFT
Year
2017
Journal SUPERLATTICES AND MICROSTRUCTURES
DOI
Researchers Amin Hamed Mashhadzadeh ، Abdolhosein Fereidoon ، Morteza Ghorbanzadeh Ahangari

Abstract

In present work, we performed Density Functional Theory calculation (DFT) to prepare polypropylene (PP) and polyvinyl chloride (PVC) nanocomposite. For mentioned purpose, we chose Boron-Nitride graphene (BN-graphene) sheet as nano reinforcement. Next, we calculated adsorbed energy between these two polymeric matrixes with BN-monolayer sheet. Our DFT results demonstrated that interaction energy between PP/BN-graphene and PVC/BN-graphene are equal, approximately, because in mentioned two nanocomposite systems, polymer matrix approached to nano reinforcement from hydrogen atom in optimized structure. Then, the adsorbed energy and equilibrium distance between mentioned polymeric matrixes and BN-graphene sheet in nanocomposite with increasing the number of polymer monomers onto surface of BN-graphene were calculated. Finally, we modeled van der Waals interfacial interaction between polymer matrixes and nano reinforcement with linear classical spring by using lennard-jones parameters.