Design and Applications of Nanomaterials for Sensors

1. Front Matter

   Pages i-x

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2. A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials

   • Narendra Kumar, Jorge M. Seminario

   Pages 1-29

3. Distinct Diameter Dependence of Redox Property for Armchair, Zigzag Single-walled, and Double-walled Carbon Nanotubes

   • Wenming Sun, Yuxiang Bu, Yixuan Wang

   Pages 31-60

4. Design and Applications of Nanomaterial-Based and Biomolecule-Based Nanodevices and Nanosensors

   • Ke Xu, Mohsen Purahmad, Kimber Brenneman, Xenia Meshik, Sidra Farid, Shripriya Poduri et al.

   Pages 61-97

5. Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

   • Y. Pouillon, A. Pérez Paz, J. Mäklin, N. Halonen, Y. Leroy, D. Mowbray et al.

   Pages 99-136

6. Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applications

   • King-Ki Fung, Purnima Kharidehal, Daniela S. Mainardi

   Pages 137-169

7. Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2

   • Jose L. Gomez-Ballesteros, Alejandro Callejas-Tovar, Luiz A. F. Coelho, Perla B. Balbuena

   Pages 171-183

8. Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction

   • Gloria I. Cárdenas-Jirón, Paola León-Plata, Jorge M. Seminario

   Pages 185-215

9. Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A

   • Daniel Glossman-Mitnik

   Pages 217-247

10. The Local Ionization Energy as a Guide to Site Reactivities on Graphenes

    • Jane S. Murray, Zenaida Peralta-Inga Shields, Peter Politzer

    Pages 249-269

11. Moiré Patterns Observed in Bi Layer Graphene Irradiated with High Energetic Protons

    • D. H. Galvan, A. Posada Amarillas, S. Mejía, C. Wing, M. José-Yacamán

    Pages 271-279

12. Theoretical Study of bi Layer Graphene used as Gas Detector

    • Diana Barraza-Jimenez, M. A. Flores-Hidalgo, D. H. Galvan

    Pages 281-287

13. Back Matter

    Pages 289-290

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Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology; outlines hot topics in this field and points to expected developments in the near future. This general introduction is followed by 15-30 review chapters by invited experts who have substantially contributed to the recent developments of nano materials for sensors.

Guided by molecular and quantum theories, this contributed volume gives a broad picture of the current and past advances that were necessary to develop nano sensors using nano materials. To illustrate the important and relevant applications of nano materials, Design and Applications of Nano materials for Sensors focuses on recent advances that extend the scope of possible applications of the theory, improve the accuracy with respect to experimentation and reduce the cost of these calculations. This volumealso features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary.

• Ab-initio Methods
• DFT
• Semi-Empirical Methods

• Department of Chemical Engineering 3122 TAMU, Texas A&M University, College Station, USA

  Jorge M. Seminario

J. Seminario is Professor of Chemical Engineering, Professor of Electrical and Computer Engineering and Professor of Materials Science and Engineering; Also he is a Lannater and Herb Fox Professor (professorship) at Texas A&M University, USA and Honorary Professor at Universidad Nacional de Ingeniería, Lima-Perú.

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