Design and Applications of Nanomaterials for Sensors (Challenges and Advances in Computational Chemistry and Physics Book 16)

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 volume also features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary. Contents 6 Contributors 8 Chapter-1 12 A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials 12 1.1 Introduction 12 1.2 Theory of Electron Transport Through a Molecule 14 1.2.1 Standard Ab-Initio Methods 15 1.2.2 Electron Transport Through Single Molecule 18 1.3 Methodology 22 1.4 Results and Discussion 23 1.4.1 Molecular Electrostatic Potential 24 1.4.2 I-V Characteristics 29 1.5 Summary and Conclusions 35 References 37 Chapter 2 41 Distinct Diameter Dependence of Redox Property for Armchair, Zigzag Single-walled, and Double-walled Carbon Nanotubes 41 2.1 Introduction 42 2.2 Models and Methods 43 2.3 Results and Discussions 45 2.3.1 IP and EA of Armchair SWNT 45 2.3.2 IPs and EAs of Zigzag SWNTs 50 2.3.3 IP, EA, and electronic states for H-passivated (n,0) zigzag SWNT 55 2.3.4 DOS Difference Between Armchair and Zigzag SWNTs 55 2.3.5 Mulliken Electronegativity of SWNTs 58 2.3.6 Correlation between IP/EA and Fermi level 59 2.3.7 IPs and EAs for DWNT 61 2.3.8 Biomedical Implication of the Interaction of DNA Bases with SWNT, and C60 Derivatives 63 2.4 Conclusions 67 References 67 Chapter-3 71 Design and Applications of Nanomaterial-Based and Biomolecule-Based Nanodevices and Nanosensors 71 3.1 Introduction 71 3.2 Design of Aptamer-Based Sensors with Graphene and Carbon Nanotube Substrates 72 3.2.1 Considerations Underlying the Design of Optical Aptamer-Based Biosensor 72 3.2.2 Electrochemical Aptamer-Based Biosensor 73 3.2.3 Graphene and Graphene-Based FET Structure 74 3.2.4 Aptamer-Based Sensors with Graphene and CNT Substrates 76 3.3 Design Concepts of Nanoscale Piezoelectric Structures 79 3.3.1 Fundamentals of Piezoelectricity 80 3.3.2 Piezoelectricity Effect in 1D Piezoelectric Semiconductor Nanostructures 81 3.4 Design Considerations for Systems with Quantum Dots on Semiconductor Surfaces: Influence, Characterization and Applications 84 3.4.1 Core Shell Quantum Dots 85 3.4.2 Quantum Dots on Semiconductor Surfaces 86 3.4.3 Biological Applications of Quantum Dots as Mode for Designing Devices 88 3.5 Nanodevices for DNA Cleaving 90 3.6 SERS Nanosensors 92 3.7 Design of Nanowire Polarizers 93 3.7.1 Theoretical Model 93 3.7.2 Implementation of Design Concepts 95 3.7.3 Sensing Elements on Graphene-Based and Carbon-Nanotube-Based Substrates 96 3.7.4 Peptides that Bind to Graphene 96 3.7.5 Peptides that Bind to Carbon Nanotubes 97 3.8 Design Considerations for SERS-based Nanosensors for Biomolecules 99 References 102 Chapter-4 108 Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices 108 4.1 Introduction 109 4.2 Carbon Nanotube-Based Gas Sensor 112 4.2.1 Methods 112 4.2.1.1 Experimental Setup 113 4.2.1.2 Theoretical Modeling 113 4.2.1.3 Ab initio Calculations 114 4.2.1.4 Ballistic Model 116 4.2.2 Results and Discussion 118 4.2.2.1 Measurements of CO, H2S, H2 and O2 122 4.2.2.2 Measurements of NH3 122 4.2.2.3 Measurements of NO 123 4.2.2.4 Measurements with Sequential NO and NH3 Pulses 123 4.2.2.5 Simulation Results 124 4.2.2.6 Fermi Energy Shifts 126 4.3 Thermal Transport in Carbon Nanotubes 127 4.3.1 Computational Details 128 4.3.1.1 Air/CNT System 128 4.3.1.2 Water/CNT System 130 4.3.1.3 CNT with Defects 132 4.3.2 Results and Discussion 133 4.3.2.1 The CNT/Air Interface 133 4.3.2.2 Dynamical Properties of the CNT/Air System 133 4.3.2.3 Non-Equilibrium Molecular Dynamics Simulations of the CNT/Air System 134 4.3.2.4 Non-Equilibrium Molecular Dynamics Simulations of the CNT/Water System 136 4.3.2.5 Impact of CNT Defects on Thermal Transport 137 4.4 Concluding remarks 139 References 143 Chapter-5 146 Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applications 146 5.1 Introduction 146 5.1.1 Types of Catalysts for Fuel Cell Applications 149 5.1.1.1 Chemical Catalysts 149 5.1.1.2 Biological Catalysts 150 5.1.2 Need for Modeling Work 151 5.2 Multi-Scale Approach to Understand Catalysis 152 5.3 Challenges Modeling Chemical Catalysts 155 5.3.1 Case Study of Ethanol Oxidation Across Pt/Ru/Sn Catalyst 156 5.3.1.1 Ethanol Oxidation Across Pt/Ru/Sn: Challenge #1—Modeling Catalyst Structure 157 5.3.2 Ethanol Oxidation Across Pt/Ru/Sn: Challenge #2: Ethanol Mechanism 159 5.3.3 Ethanol Oxidation Across Pt/Ru/Sn: Challenge #3: Kinetic Monte Carlo Model 162 5.4 Challenges Modeling Biological Catalysts 167 5.4.1 Case Study of Methanol Oxidation by Methanol Dehydrogenase Enzyme 167 5.4.1.1 Challenge 1: Active Site Model Size 167 5.4.1.2 Challenge 2: Methanol Oxidation Mechanism—Macroscopic Reaction Rates 169 5.4.1.3 Challenge 3: Kinetic Monte Carlo Modeling 171 5.5 Conclusions 174 References 175 Chapter-6 179 Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2 179 6.1 Introduction 179 6.2 Computational Details 182 6.2.1 MD Simulations in the NVT Ensemble 182 6.2.2 MD Simulations in the NPT Ensemble 183 6.3 Results and Discussion 184 6.3.1 Diffusion Coefficients from NVT Simulations 184 6.3.2 Results from NPT Simulations 185 6.4 Conclusions 188 References 190 Chapter-7 192 Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction 192 7.1 Introduction 193 7.2 Computational and Theoretical Aspects 194 7.3 Results and Discussion 201 7.3.1 Carboxylate Functionalization 201 7.3.2 Epoxide, Hydroxyl and Carboxyl Functionalization 210 7.4 Conclusions 216 References 217 Chapter-8 223 Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A 223 8.1 Introduction 223 8.2 Theory and Computational Details 224 8.3 Results and Discussion 227 8.3.1 Molecular Structures 227 8.3.2 IR and UV–Vis Spectra 228 8.3.3 Dipole Moments and Polarizabilities 233 8.3.4 HOMO and LUMO Orbitals 235 8.3.5 Chemical Reactivity 235 8.4 Conclusions 246 References 251 Chapter-9 254 The Local Ionization Energy as a Guide to Site Reactivities on Graphenes 254 9.1 Graphene 254 9.2 Average Local Ionization Energy 257 9.3 Pristine and Defect-Containing Model Graphene Systems 259 9.4 Reactive Sites and Initial Interactions on Pristine and Defect-Containing Model Graphene Systems 262 9.4.1 Locations of IS,min 262 9.4.2 Relationships of IS,min and Interaction Energies 265 9.5 Reactive Sites on Monohydrogenated Model Graphene Systems 267 9.6 Summary 272 References 272 Chapter-10 275 Moiré Patterns Observed in Bi Layer Graphene Irradiated with High Energetic Protons 275 10.1 Introduction 276 10.2 Experimental Methods 276 10.3 Theoretical Calculations 277 10.4 Results and Discussion 278 10.5 Conclusions 282 References 282 Chapter-11 284 Theoretical Study of bi Layer Grapheneused as Gas Detector 284 11.1 Introduction 284 11.2 Molecular Model of Bi Layer Graphene Sheet 285 11.3 Results and Discussion 285 11.4 Conclusions 290 References 290 Index 291 Front Matter....Pages i-x A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials....Pages 1-29 Distinct Diameter Dependence of Redox Property for Armchair, Zigzag Single-walled, and Double-walled Carbon Nanotubes....Pages 31-60 Design and Applications of Nanomaterial-Based and Biomolecule-Based Nanodevices and Nanosensors....Pages 61-97 Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices....Pages 99-136 Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applications....Pages 137-169 Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO 2 ....Pages 171-183 Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction....Pages 185-215 Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity of Pheophorbide A....Pages 217-247 The Local Ionization Energy as a Guide to Site Reactivities on Graphenes....Pages 249-269 Moiré Patterns Observed in Bi Layer Graphene Irradiated with High Energetic Protons....Pages 271-279 Theoretical Study of bi Layer Graphene used as Gas Detector....Pages 281-287 Back Matter....Pages 289-290