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omMB ePloantBooeiynefslaonePin,A7laeHirrnrnkh7z-raoSakhS i-ddotgShi octengrmoahaocatloSonB1aarafonaBcoeDie8recgnheoc hunzhkhrly-lcnvt r,lida8vtl g hdoact oa -aayiiy caiocn,dB aiiyc c,adecS,oa1 hS,hsuo8i, hersu lgt ,vottlDndau no D n cciePn iiniyc,eP-snsn-cPSnsny,Pood nh hcsudS9,hh7.d0dS htoT dDtroc f roteP fornnec Donrs ePcD77oniMe u0oM ySlh,ylodlxt,, rlroorafo 1od6ar dcDeeta0eSon aSiyrllg,rg8u-nrlaunocn ,dcne 30eayac ayc 8c dc g dunie itnte t0nt- n yi csicSsd0oS o .e .tTTc c7inesneuou.x6,x,ono t t-ilil,la3lae e echanics of Carbon Nanotubess of Carbon Nanotubess of Nanotechnologyanotechnologyechanics of Carbon Nanotubeschanics of Carbon Nanotubesnics of Carbon NanotubesR of Nanotechnology of Nanotechnologyf Nanotechnology SSaaeeeNAeSSdSdaaAaeaeeePhneehe o eRdd RRsdaeeecaefihhsfeiheei nReRa iRiacareaffcii fhee&ie iiN iNoatenso toenc hnology ISna tbhuis Tihmopmoartsa, nPth vDo,l uSmaee,e dtheeh mRoadfieelii,n Sgh oimf ma eMchaagnhiscoaol dploroup, earntide sA orfe zCoN AT/fzpaolliymer nano-90000 a Sabu Thomas, PhD, Saeedeh Rafiei, Shima Maghsoodlou, and Arezo Afzali f composites is presented. The book begins with the structural and intrinsic mechanical properties i ISBN: 978-1-77188-076-3 e ISBN: 978-1-77188-076-3 of CNTs and then introduces some computational meItShoBdNs :th 9a7t h8a-1ve- 7b7e1en8 8a-p0p7lie6d-3 to p99o00ly00m00er00 i nanocomposites, covering from molecular scale (e.g., molecular dynamics, M9o0nt0e 0C0arlo), 9 781771 880282 microscale (e.g., Brownian dynamics, dissipative particle dynamics, lattice Boltzmann, time- dependent Ginzburg–Landau method, dynamic density functional theory method) to mesoscale Foundations of 9 781771 880282 and macroscale (e.g., micromechanics, equivalent-continuum and self-similar approaches, finite element method). 9 781771 880282 www.appleacademicpress.com 9 781771 880282 Knowledge and understanding of the nature and m9e7ch8a1n7ic7s1 of8 t8he0 2le8ng2th and orientation of nanotubes and load transfer between nanotubes and polymers are critical for the F Nanotechnology manufacturing of enhanced carbon nanotube-polymer composites and also enable the tailoring o of the interface for specific applications or superior mechanical properties. This book discusses u the state of these parameters in mechanics of carbon nanotube polymer composites and n presents some directions for future research in this field. Vd Volume 3 o The book’s aim is to enhance current knowledge in this area to support researchers in carbon lua Mechanics of Carbon Nanotubes nanotubes and help them choose the appropriate modeling tool for accomplishing their mt ei research. o 3 n M ABOUT THE AUTHOR s e Saeedeh Rafiei is a professional textile engineer and is currently a Research Scholar at Scuola c ho Internazionale Superiore di Studi Avanzati , Trieste, Italy. She earned a BSc and MSc in Textile a Engineering and has published several papers in journals and international conferences. nf i cN s Other Books in the AAP Research Notes on Nanoscience & Nanotechnology o a f Book Series: Cn Nanostructure, Nanosystems and Nanostructured Materials: Theory, Production, aro and Development b ot Editors: P. M. Sivakumar, PhD, Vladimir I. Kodolov, DSc, Gennady E. Zaikov, DSc, and ne A. K. Haghi, PhD Nc Saeedeh Rafiei Nanostructures, Nanomaterials, and Nanotechnologies to Nanoindustry ah Editors: Vladimir I. Kodolov, DSc, Gennady E. Zaikov, DSc, and A. K. Haghi, PhD non Foundations of Nanotechnology: Volume 1: Pore Size in Carbon-Based tuo b Nano-Adsorbents l eo A. K. Haghi, PhD, Sabu Thomas, PhD, and Moein MehdiPour MirMahaleh s g Foundations of Nanotechnology: Volume 2: Nanoelements Formation and Interaction y Sabu Thomas, PhD, Saeedeh Rafiei, Shima Maghsoodlou, and Arezo Afzali ISBN: 978-1-77188-076-3 90000 9 781771 880282 FOUNDATIONS OF NANOTECHNOLOGY VOLUME 3 MECHANICS OF CARBON NANOTUBES TThhiiss ppaaggee iinntteennttiioonnaallllyy lleefftt bbllaannkk FOUNDATIONS OF NANOTECHNOLOGY VOLUME 3 MECHANICS OF CARBON NANOTUBES Saeedeh Rafiei CRC Press Apple Academic Press, Inc Taylor & Francis Group 3333 Mistwell Crescent 6000 Broken Sound Parkway NW, Suite 300 Oakville, ON L6L 0A2 Boca Raton, FL 33487-2742 Canada © 2015 by Apple Academic Press, Inc. 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Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and are used only for identification and explanation without intent to infringe. Visit the Taylor & Francis Web site at http://www.taylorandfrancis.com and the CRC Press Web site at http://www.crcpress.com For information about Apple Academic Press product http://www.appleacademicpress.com ABOUT AAP RESEARCH NOTES ON NANOSCIENCE & NANOTECHNOLOGY AAP Research Notes on Nanoscience & Nanotechnology reports on research de- velopment in the field of nanoscience and nanotechnology for academic institutes and industrial sectors interested in advanced research. Editor-in-Chief: A. K. Haghi, PhD Associate Member of University of Ottawa, Canada; Member of Canadian Research and Development Center of Sciences and Cultures email: [email protected] Editorial Board: Georges Geuskens, PhD Professor Emeritus, Department of Chemistry and Polymers, Universite de Libre de Brussel, Belgium Vladimir I. Kodolov, DSc Professor and Head, Department of Chemistry and Chemical Technology, M. I. Kalashnikov Izhevsk State Technical University, Izhevsk, Russia Victor Manuel de Matos Lobo, PhD Professor, Coimbra University, Coimbra, Portugal Richard A. Pethrick, PhD, DSc Research Professor and Professor Emeritus, Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, Scotland, UK Eli M. Pearce, PhD Former President, American Chemical Society; Former Dean, Faculty of Science and Art, Brooklyn Polytechnic University, New York, USA Mathew Sebastian, MD Senior Consultant Surgeon, Elisabethinen Hospital, Klagenfurt, Austria; Austrian Association for Ayurveda Charles Wilkie, PhD Professor, Polymer and Organic Chemistry, Marquette University, Milwaukee, Wisconsin, USA BOOKS IN THE AAP RESEARCH NOTES ON NANOSCIENCE & NANOTECHNOLOGY BOOK SERIES Nanostructure, Nanosystems and Nanostructured Materials: Theory, Production, and Development Editors: P. M. Sivakumar, PhD, Vladimir I. Kodolov, DSc, Gennady E. Zaikov, DSc, and A. K. Haghi, PhD Nanostructures, Nanomaterials, and Nanotechnologies to Nanoindustry Editors: Vladimir I. Kodolov, DSc, Gennady E. Zaikov, DSc, and A. K. Haghi, PhD Foundations of Nanotechnology: Volume 1: Pore Size in Carbon-Based Nano-Adsorbents A. K. Haghi, PhD, Sabu Thomas, PhD, and Moein MehdiPour MirMahaleh Foundations of Nanotechnology: Volume 2: Nanoelements Formation and Interaction Sabu Thomas, PhD, Saeedeh Rafiei, Shima Maghsoodlou, and Arezo Afzali Foundations of Nanotechnology: Volume 3: Mechanics of Carbon Nanotubes Saeedeh Rafiei ABOUT THE AUTHOR Saeedeh Rafiei Saeedeh Rafiei is a professional textile engineer and is currently a Re- search Scholar at Scuola Internazionale Superiore di Studi Avanzati, Tri- este, Italy. She earned a BSc and MSc in Textile Engineering and has pub- lished several papers in journals and international conferences. TThhiiss ppaaggee iinntteennttiioonnaallllyy lleefftt bbllaannkk CONTENTS List of Abbreviations .................................................................................vii List of Symbols ...........................................................................................xi Preface ......................................................................................................xv 1. Introduction ....................................................................................1 2. Modeling and Simulation Techniques ........................................21 3. Inter-Atomic Relations in Carbon Nanotubes ..........................67 4. Computational Mechanics Modeling .......................................101 5. Numerical Simulation of the Mechanical Behavior ................151 Appendix A: Most Important Applications of Carbon Nanotubes ......203 Appendix B: Methods for Carbon Nanotubes Synthesis .................225 References ............................................................................................245