Challenges and Advances in Computational Chemistry and Physics

Transcription

1 Challenges and Advances in Computational Chemistry and Physics Volume 16 Editor Jerzy Leszczynski Jackson State University, Jackson, Mississippi, USA

2 This book series provides reviews on the most recent developments in computational chemistry and physics. It covers both the method developments and their applications. Each volume consists of chapters devoted to the one research area. The series highlights the most notable advances in applications of the computational methods. The volumes include nanotechnology, material sciences, molecular biology, structures and bonding in molecular complexes, and atmospheric chemistry. The authors are recruited from among the most prominent researchers in their research areas. As computational chemistry and physics is one of the most rapidly advancing scientific areas such timely overviews are desired by chemists, physicists, molecular biologists and material scientists. The books are intended for graduate students and researchers. More information about this series at

3 Jorge M. Seminario Editor Design and Applications of Nanomaterials for Sensors 1 3

4 Editor Jorge M. Seminario Department of Chemical Engineering 3122 TAMU Texas A&M University College Station Texas USA ISBN ISBN (e-book) DOI / Springer Dordrecht Heidelberg London New York Library of Congress Control Number: Springer Science+Business Media Dordrecht 2014 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (

5 Contents 1 A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials... 1 Narendra Kumar and Jorge M. Seminario 2 Distinct Diameter Dependence of Redox Property for Armchair, Zigzag Single-walled, and Double-walled Carbon Nanotubes Wenming Sun, Yuxiang Bu and Yixuan Wang 3 Design and Applications of Nanomaterial-Based and Biomolecule-Based Nanodevices and Nanosensors Ke Xu, Mohsen Purahmad, Kimber Brenneman, Xenia Meshik, Sidra Farid, Shripriya Poduri, Preeti Pratap, Justin Abell, Yiping Zhao, Barbara Nichols, Eugene Zakar, Michael Stroscio and Mitra Dutta 4 Gas Sensing and Thermal Transport Through Carbon- Nanotube-Based Nanodevices Y. Pouillon, A. Pérez Paz, J. Mäklin, N. Halonen, Y. Leroy, D. Mowbray, J.M. García Lastra, G. Tóth, K. Kordás, Z. Kónya, Á. Kukovecz and A. Rubio 5 Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applications King-Ki Fung, Purnima Kharidehal and Daniela S. Mainardi 6 Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO Jose L. Gomez-Ballesteros, Alejandro Callejas-Tovar, Luiz A. F. Coelho and Perla B. Balbuena v

6 vi Contents 7 Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction Gloria I. Cárdenas-Jirón, Paola León-Plata and Jorge M. Seminario 8 Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A Daniel Glossman-Mitnik 9 The Local Ionization Energy as a Guide to Site Reactivities on Graphenes Jane S. Murray, Zenaida Peralta-Inga Shields and Peter Politzer 10 Moiré Patterns Observed in Bi Layer Graphene Irradiated with High Energetic Protons D. H. Galvan, A. Posada Amarillas, S. Mejía, C. Wing and M. José-Yacamán 11 Theoretical Study of bi Layer Graphene used as Gas Detector Diana Barraza-Jimenez, M. A. Flores-Hidalgo and D. H. Galvan Index

7 Contributors Justin Abell Nanoscale Science and Engineering Center, Department of Biological and Agricultural Engineering, The University of Georgia, Athens, GA, USA A. Posada Amarillas Departamento de Investigación en Física, Universidad de Sonora, Hermosillo, SON, México Perla B. Balbuena Department of Chemical Engineering, Texas A&M University, College Station, USA Diana Barraza-Jimenez Centro de Investigación en Alimentación y Desarrollo, A. C. Unidad Delicias, Delicias, Chih, México Kimber Brenneman Bioengineering Department, University of Illinois at Chicago, Chicago, IL, USA Alejandro Callejas-Tovar Department of Chemical Engineering, Texas A&M University, College Station, USA Gloria I. Cárdenas-Jirón Laboratorio de Química Teórica, Facultad de Química y Biología,, Universidad de Santiago de Chile, Santiago, Chile Luiz A. F. Coelho Materials Science and Engineering Department, Santa Catarina State University, Florianópolis, Brazil Mitra Dutta Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA Physics Department, University of Illinois at Chicago, Chicago, 851 S. Morgan Street IL, USA Sidra Farid Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA M. A. Flores-Hidalgo Centro de Investigación en Materiales Avanzados, Chihuahua, Chih, México King-Ki Fung Chemical Engineering Program, Institute for Micromanufacturing, Louisiana Tech University, Ruston, LA, USA vii

8 viii Contributors D. H. Galvan Centro de Nanociencias y Nanotecnología Universidad Nacional Autónoma de México, Ensenada, BC, México Department of Chemical Engineering and International Center for Nanotechnology & Advanced Materials, University of Texas at Austin, Austin, TX, USA San Ysidro, CA, USA J. M. Garcaí Lastra Nano-Bio Spectroscopy group and ETSF Scientific Development, Universidad del Paíis Vasco, Centro de Física de Materiales CSIC- UPV/EHU-MPC and DIPC, San Sebastián, Spain Daniel Glossman-Mitnik Departamento de Simulación Computacional y Modelado Molecular, Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales AvanzadosCIMAV, Chihuahua, Mexico Jose L. Gomez-Ballesteros Department of Chemical Engineering, Texas A&M University, College Station, USA N. Halonen Microelectronics and Materials Physics Laboratories, and EMPART Research Group of Infotech Oulu, University of Oulu, Oulu, Finland M. José-Yacamán Department of Chemical Engineering and International Center for Nanotechnology & Advanced Materials, University of Texas at Austin, Austin, TX, USA Purnima Kharidehal Chemical Engineering Program, Institute for Micromanufacturing, Louisiana Tech University, Ruston, LA, USA Z. Kònya MTA-SZTE Lendulet Porous Nanocomposites Research Group, Department of Applied andenvironmental Chemistry, University of Szeged, Szeged, Hungary K. Kordás Microelectronics and Materials Physics Laboratories, and EMPART Research Group of Infotech Oulu, University of Oulu, Oulu, Finland Á Kukovecz MTA-SZTE Lendulet Porous Nanocomposites Research Group, Department of Applied andenvironmental Chemistry, University of Szeged, Szeged, Hungary Narendra Kumar Department of Chemical Engineering, Texas A&M University, College Station, USA Paola León-Plata Department of Chemical Engineering, Texas A&M University, Texas, USA Y. Leroy MTA-SZTE Lendulet Porous Nanocomposites Research Group, Department of Applied andenvironmental Chemistry, University of Szeged, Szeged, Hungary Daniela S. Mainardi Chemical Engineering Program, Institute for Micromanufacturing, Louisiana Tech University, Ruston, LA, USA

9 Contributors ix S. Mejía Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolas de los Garza, México Xenia Meshik Bioengineering Department, University of Illinois at Chicago, Chicago, IL, USA D. Mowbray Nano-Bio Spectroscopy group and ETSF Scientific Development, Universidad del Paíis Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, San Sebastián, Spain Jane S. Murray CleveTheoComp, Cleveland, OH, USA Department of Chemistry, University of New Orleans, New Orleans, LA, USA J. Mѐklin Microelectronics and Materials Physics Laboratories, and EMPART Research Group of Infotech Oulu, University of Oulu, Oulu, Finland Barbara Nichols SEDD Directorate, US Army Research Laboratory, Adelphi, MD, USA Shripriya Poduri Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA Peter Politzer CleveTheoComp, Cleveland, OH, USA Department of Chemistry, University of New Orleans, New Orleans, LA, USA Y. Pouillon Nano-Bio Spectroscopy group and ETSF Scientific Development, Universidad del Paíis Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, San Sebastián, Spain Preeti Pratap Bioengineering Department, University of Illinois at Chicago, Chicago, IL, USA A. Pʹrez Paz Nano-Bio Spectroscopy group and ETSF Scientific Development, Universidad del Paíis Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, San Sebastián, Spain Mohsen Purahmad Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA A. Rubio Nano-Bio Spectroscopy group and ETSF Scientific Development, Universidad del Paíis Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, San Sebastián, Spain Jorge M. Seminario Department of Chemical Engineering, Texas A&M University, College Station, USA Department of Materials Science and Engineering, Texas A&M University, College Station, USA Department of Electrical and Computer Engineering, Texas A&M University, College Station, USA

10 x Contributors Zenaida Peralta-Inga Shields CleveTheoComp, Cleveland, OH, USA Michael Stroscio Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA Bioengineering Department, University of Illinois at Chicago, Chicago, IL, USA Physics Department, University of Illinois at Chicago, Chicago, 851 S. Morgan Street IL, USA Wenming Sun The Center for Modeling & Simulation Chemistry, Institute of Theoretical Chemistry, Shandong University, Jinan, P.R. China G. Tòth Microelectronics and Materials Physics Laboratories, and EMPART Research Group of Infotech Oulu, University of Oulu, Oulu, Finland Yixuan Wang Department of Natural Science, Albany State University, Albany, GA, USA C. Wing Instituto Nacional de Energía Nuclear, Ocoyoacac, Estado de México, México Ke Xu Electrical and Computer Engineering Department, University of Illinois at Chicago (UIC), Chicago, IL, USA Eugene Zakar SEDD Directorate, US Army Research Laboratory, Adelphi, MD, USA Yiping Zhao Nanoscale Science and Engineering Center, Department of Physics and Astronomy, The University of Georgia, Athens, GA, USA