Journal
SUPERLATTICES AND MICROSTRUCTURES
Volume 111, Issue -, Pages 23-31Publisher
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2017.04.038
Keywords
Polypropylene; Polyvinyl chloride; Adsorption; Boron-Nitride graphene; DFT
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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 nano composite 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. (C) 2017 Elsevier Ltd. All rights reserved.
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