Nanoscience and Computational Chemistry: Research Progress PDF
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Nanoscience and Computational Chemistry NANOSCIENCE and Research Progress This book provides innovative chapters covering new methodologies and NanoimspcoriteNanat canpeop lasiccnatidoen nsC cinoe tmh ae pfnieudldt saC otfoi onmanpoasulc ietCnahctei aomnd aicsoltm Crpyuh taetimonaisl try COMPUTATIONAL chemistry. Contributions range from new methods to novel applications NANNOASNCOIESNCCIEN aCnEd a nd Research RPersoegarrecshs Progress of existing methods to help readers gain an understanding of the iTmhipso brtombfaioeonaklotd t kpea, rpieiosaTipxv mlphali ida ilcpsahenao isbdtngr itoi/hoinano ngnqnrks t ou ts pivhantarlep iout tpivbhycvli eaetidtcu soefcarioschatel i lal oiu dfnpbnonsntesrd eo ho rerivfanesra vs l ntytcieiohaivoanrenevr g eocfc rsihftheihc enalniedrgepesos nwt,nr e coyp ereaf wsra no an tcdvm naoai dnave m ieodtnchrsvoegiaconma indagenconp ninenl ucoedgtegvwa f esiuat eryimlnosv sld inteae avtwcnmhelod lo,ms d f.a op Tntluhodteig as it eios nanld COMCPCOUHMTEAPMUTISTOATNRTIYAO LN AL chemisgtirvyi.n Cg oncnhutemrimbeuirsottiuorsyn. scC oromannptgraiebr ifusrtoiomnns sno erfaw dn imgffee rtfrehonomtd sm n teotw hn omodveset.lh aopdpsl itcoa tniovnesl applications of existing moetfh eoxdist tinog h melpet rheoaddse tros hgaelipn arena udnerdse rgsatiann adnin ugn odfe trhseta nding of the Research Progress material and/mora tsetriuacl taunradl/ bore hsatrvuiocrt uorfa ln beweh anvido ra dovfa necwe da nsyds atedmvasn. cTehdi s ystems. This CHECMHISETMRIYS TRY book isA ab ohuigt hbth oqeou kEa dliisti tyao t rhosioglh f oqru raelsiteya trochole rfos,r preroseviadricnhge rasn, opvreorvvidieiwng o afn t hoev erview of the field, eAxpnldarienwifni egGl dt. h,M ee exbrpaclsaidcne iunr,ng Pd tehhrDely, biinsag sc ituch ruereonnrdytel yral tya iafnf igmli atehtaeendoi rnwyg itfauhtl atlhe mev eeRl,ae naseinnadgr fcuhl level, and giving nInusmtiteurtogeui vsoin fc goT mhneupomarreitrsiocouansls aconofdm d Apifpafeprrilseieondnt smP ohefyt shdioicfdafesl-r.Cenhte mmiestthryo d(IsN. IFTA), ResearRcehs eParrocghr ePsrso gress Argentina. He has worked at Shell Argentina as Luboil, Asphalts and About Dthiest iElldaAittiboronsu Pt rtohcee Essd iTteocrhsnologist and Safeguarding and Project Technologist, from 2001–2006. Andrew G. MAerncdardeewr, GP.h MD,e risc acduerr,e nPthlyD ,a fisfi lciautrerde nwtliyth a tfhfieli aRtesde waritchh the Research InstitutEed oufa rTdhIone soAtri.et uCtitacesa otl rfao nT, dhP ehAoDpr,pe twliecadasl Paaphnpydso iAicnpatpel-ldCie hades m Pahi smytsreiycm a(IblN-eCIrhF oeTfmA )ti,hs etr yS c(IieNnIFtiTfiAc) , ArgentiRneas.e HaerAc hrgaeesr n Gwtironorauk.pe Hd o eaf htt ahSseh ewAlorl grAekrnegdtei naatti nNSaha eatilsol nLAaurglb eRoneilts,i enAasr pcahsa LCltuosbu aonnicld,i l A, aspnhda hltes and Distillactoionnt iPnurDoeicse tcisluslar Ttrieoncnht lnPy oraolsoc geais sSst uTapenecdrh iSnorao flRoeegsuiseatar ardcnihndeg rS .a aPnfderig oPurr aotrojde ticnhtga ta, nhde Pbreocjaemcte a Technorleosgeisatr,cT hfer coshmcnie o2nl0oti0gs1its –at2,t 0ftr0hoe6m .T 2h0eo0r1e–t2ic0a0l 6a.nd Applied Research Institute located at La Plata National University where he founded the Group for EduardToh eAo. rCeEtaidsctuarlao rC,d hPoeh mAD.,i sCwtarayss t irnaop ,1p P9o7hin4Dt.,e wd aass aap mpoeimntbeder a osf at hme eSmcbieenrt iofifc the Scientific Researcher GRroeuspea orfc hthere GAroguenpt oinfa t hNea tAiorgneanl tRineas eNaarctiho nCaolu Rnecsile,a arnchd Cheo uncil, and he continuAe.s K c. uHrcraoegnhtil,ny uPaehssD ac, uSisru rtpehenert ilaoyu ra tRhse oasr e Saaunrpcdhe erediro.i rtP oRrie osrfe ta6or5 ct hbeaorto., kPhsre ia obsre twcoae mtllh aea sta, 1 h0e0 b0e came a researcphu bscliisehrnetdsise tpa arctp heth rssec iTnehn vetaiosrrtieo atuitcs at hjlo eau nTrndha eAlospr peatnliedcda cl Roanensfdee raAerpnccphel iI enpdsr otRicteueseteda irncghs .I nDsrt.i tute locatedH atg hLia hlPoaclsaa trtae cdNe aivtei oLdna sa Pel lvUaetnraaiv lNe grarstaitonynt swa,lh cUeornneis vhueerlt sefiotdyu fnwodrhe eadr net uhhmee Gbfoerour unopdf e fmdo rat hjoer Group for Theorectiocraplo CraThtheimoeonirse,t traiycn aidnl iC1sh9 ae7 mf4r.ei sqturye nint s1p9e7a4k.e r to national and international audiences. Since 1983, he served as a professor at several universities. A. K. HHaeg hisi, cPAuh.r rDKe,.n itHsl yat hgEehd iia,t uoPtrh-iDon,r- C iashn itdehf e odafiut sother vooerf ra a6nl 5djo beuodronitkaoslrs a,o saf nw6de5 lh lb eao sios k1 as0l s0aos0 aw efallc auslt y1 000 publishmedem pbaepreu robsfl i isUnh neviadvre iprosauiptsye j rosuf i rnGn uavaillsra inaon u(dIsr acjonou)n rfanenardelsn a ca emn dpe rmcoocbnefer droeifnn gcthse.e p DCrroa. cneaeddiainng s. Dr. Editors Haghi hRaes eraercHcehaiv gaehndid sh eDavsee vrealclo egpirmvaenednt st, e Ccveonrnatselu rgl troeafdn S tfsco,ir e cano cnesusum latbneedr fCoufrl tamu nraeujosmr ( bCeRrD oCfS mC)a,j or Andrew G. Mercader, PhD corporMatoionntsre,c aaoln,r pdQo uirsea bati eofcrne,s qC, uaennadtd isasp. ae afkreqr utoe nnta stpioenaakle ar ntdo innatteironnaatli oannadl international Eduardo A. Castro, PhD audiences. Sianucde ie1n9c8e3s,. hSein sceer v1e9d8 a3s, ha ep sroefrevsesdo ar sa ta spervoefreasls uonr iavet rsseitvieersa.l universities. He is currentlHy eE idsi tcourr-irne-nCthlyie Efd oitfo sr-eivne-Crahli ejofu orfn aslesv, earnadl johue rinsa alsls, oa nad f ahceu litsy a lso a faculty A. K. Haghi, PhD member of Umnievmerbsietry of UGnuivlaenrs (itIrya onf) Ganudil aan m (Ieramnb) earn odf at hme eCmabneard ioafn t he Canadian Editors Editors Research andR Deseevealrocphm aenndt DCeevnetleorp omfe Snct iCenecnetesr a onfd S Ccuieltnucres a(CndR DCCuSltCu)r,e s (CRDCSC), Andrew G.A Mnderecwad Ger., MPheDrcader, PhD Montreal, QueMboenct,r Cealn, aQduae.bec, Canada. Eduardo AE. dCuaasrtdroo, APh.D Castro, PhD ISBN: 978-1-926895-59-8 A. K. HaghAi,. PKh.D H aghi, PhD 9 0 0 0 0 N10897 ISBN: 997788-1-9922668IS95B55-N59:98 9-878-1-926895-59-8 9 0 0 0 0 9 0 0 0 0 9 781926 895598 9 781926 895598 www.appleacademicpress.com Mercader Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY Haghi Research Progress Mercader Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY Haghi Research Progress Mercader Castro NANOSCIENCE and COMPUTATIONAL CHEMISTRY Haghi Research Progress NANOSCIENCE AND COMPUTATIONAL CHEMISTRY Research Progress NANOSCIENCE AND COMPUTATIONAL CHEMISTRY Research Progress Edited by Andrew G. Mercader, PhD, Eduardo A. Castro, PhD and A. K. Haghi, PhD Apple Academic Press TORONTO NEW JERSEY 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 © 2013 by Apple Academic Press, Inc. Exclusive worldwide distribution by CRC Press an imprint of Taylor & Francis Group, an Informa business No claim to original U.S. Government works Version Date: 20131210 International Standard Book Number-13: 978-1-4822-1426-0 (eBook - PDF) This book contains information obtained from authentic and highly regarded sources. Reason- able efforts have been made to publish reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the consequences of their use. The authors and publishers have attempted to trace the copyright holders of all material reproduced in this publication and apologize to copyright holders if permission to publish in this form has not been obtained. If any copyright material has not been acknowledged please write and let us know so we may rectify in any future reprint. 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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 THE EDITORS Andrew G. Mercader, PhD Dr. Andrew G. Mercader studied physical chemistry at the Faculty of Chemistry of La Plata National University (UNLP), Buenos Aires, Argentina, from 1995– 2001. Afterwards he joined Shell Argentina to work as Luboil, Asphalts and Dis- tillation Process Technologist as well as Safeguarding and Project Technologist, from 2001–2006. His PhD work on the development and applications of QSAR/ QSPR theory was performed at the Theoretical and Applied Research Institute located at La Plata National University (INIFTA) from 2006–2009. After that he obtained a post-doctoral scholarship to work on theoretical-experimental studies of biflavonoids at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry, University of Buenos Aires (UBA) from 2009–2012. He is currently a member of the Scientific Researcher Career in the Argentina National Research Council at INIFTA. Eduardo A. Castro, PhD Dr. Eduardo A. Castro’s career was launched by studying physical chemistry at the Faculty of Chemistry of the La Plata National University of La Plata, Buenos Aires, Argentina, during 1963–1970. His diploma work to get his PhD degree was on calculation of HMO and related semi empirical methods of beta-carotene for analyze chemical reactivity and electronic spectrum. Incidentally, his only avail- able computational resource on that time was a diagonalization subroutine for symmetric matrices and his only disposable instruction book was Andrew Stre- itwieser’s on Theoretical Organic Chemistry. From 1971–1972 he performed his PhD work at the Physics Department of the National La Plata University, working under supervision of Manuel Sorarrain. After that he worked as a research scien- tist at the Theoretical and Applied Research Institute located at La Plata National University, where he founded the Group for Theoretical Chemistry in 1974. He was appointed as a member of the Scientific Researcher Career in the Argentina National Research Council, and he continues up to the present time as a Superior Researcher. A. K. Haghi, PhD Dr. A. K. Haghi holds a BSc in urban and environmental engineering from the University of North Carolina (USA), a MSc in mechanical engineering from North vi About the Editors Carolina A&T State University (USA), a DEA in applied mechanics, acoustics, and materials from the Université de Technologie de Compiègne (France), and a PhD in engineering sciences from the Université de Franche-Comté (France). He has written about 1500 original articles, 250 monographs, and 170 chapters in 40 volumes, and more than 50 academic books. It is apparent from this work that he has made valuable contributions to the theory and practice of chemical engineer- ing, heat and mass transfer, porous media, industrial drying, polymers, nanofibers and nanocomposites. Dr. Haghi is Editor-in-Chief of International Journal of Chemoinformatics and Chemical Engineering and Editor-in-Chief of Polymers Research Journal. He is member of many editorial boards of journals published in U.S.A. He is Senior Editor of Apple Academic Press (Canada). He served as associate member of University of Ottawa and was a member of Canadian Society of Mechanical Engineering. He serves as dean of faculty of Engineering at University of Guilan (Iran). CONTENTS List of Abbreviations .................................................................................. ix List of Symbols ......................................................................................... xiii Preface .......................................................................................................xv Acknowledgment ...................................................................................... xix 1. Advances in Applications of Nanotechnology to Drug Delivery: A Biopharmaceutical Perspective .............................................................. 1 Carolina L. Bellera, Andrea V. Enrique, Alan Talevi and Luis E. Bruno-Blanch 2. Radiolabeled Nanoparticles Using β+ Radionuclides as Diagnostic Agents: An Overview and a Chemotopological Approach .................... 25 Nancy Y. Quintero, Isaac M. Cohen and Guillermo Restrepo 3. Carbon-Based High Aspect Ratio Polymer Nanocomposites ................ 85 Thomas Gkourmpis 4. Ultrafast Laser Dynamics on Molecular Nanomagnets ....................... 125 Georgios Lefkidis 5. Alternant Conjugated Organic Oligomers as Templates for Sustainable Carbon Nanotube-Based Molecular Nanowire Technologies ............................................................................................. 165 Sergio Manzetti 6. Designing of Some Novel Molecular Templates Suitable for Hydrogen Storage Applications: A Theoretical Approach .................. 195 Sukanta Mondal, Arindam Chakraborty, Sudip Pan and Pratim K. Chattaraj 7. Computational Insights of Adsorption and Catalysis Within Nanoporous Zeolites ............................................................................... 249 Gang Yang 8. Cluster Bundlet Model of Single-Wall C, BC2N and BN Nanotubes, Cones and Horns .......................................................... 271 Francisco Torrens and Gloria Castellano 9. Computational Strategies for Nonlinear Optical Properties of Carbon Nano-Systems ........................................................................ 309 Shabbir Muhammad and Masayoshi Nakano viii Contents 10. Modern Density Functional Theory a Useful Tool for the Computational Study of Nanotechnology ............................................. 333 Reinaldo Pis Diez 11. Molecular Dynamics Simulations: Applicability and Scopes in Computational Biochemistry ................................................................. 371 Kshatresh Dutta Dubey and Rajendra Prasad Ojha 12. Structural Information From Molecular Descriptors Based on the Monte Carlo Method: Applications to Nanoscale Structures ....... 401 Dan Ciubotariu, Valentin Gogonea and Ciprian Ciubotariu Index ......................................................................................................... 451
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