Spectroscopy and Characterization of Nanomaterials and Novel Materials: Experiments, Modeling, Simulations, and Applications

Spectroscopy and Characterization of Nanomaterials and Novel Materials Comprehensive overview of nanomaterial characterization methods and applications from leading researchers in the field In Spectroscopy and Characterization of Nanomaterials and Novel Materials: Experiments, Modeling, Simulations, and Applications, the editor Prabhakar Misra and a team of renowned contributors deliver a practical and up-to-date exploration of the characterization and applications of nanomaterials and other novel materials, including quantum materials and metal clusters. The contributions cover spectroscopic characterization methods for obtaining accurate information on optical, electronic, magnetic, and transport properties of nanomaterials. The book reviews nanomaterial characterization methods with proven relevance to academic and industry research and development teams, and modern methods for the computation of nanomaterials’ structure and properties - including machine-learning approaches - are also explored. Readers will also find descriptions of nanomaterial applications in energy research, optoelectronics, and space science, as well as: A thorough introduction to spectroscopy and characterization of graphitic nanomaterials and metal oxides Comprehensive explorations of simulations of gas separation by adsorption and recent advances in Weyl semimetals and axion insulators Practical discussions of the chemical functionalization of carbon nanotubes and applications to sensors In-depth examinations of micro-Raman imaging of planetary analogs Perfect for physicists, materials scientists, analytical chemists, organic and polymer chemists, and electrical engineers, Spectroscopy and Characterization of Nanomaterials and Novel Materials: Experiments, Modeling, Simulations, and Applications will also earn a place in the libraries of sensor developers and computational physicists and modelers.

Table of Contents:
Preface  xix About the Editor  xxvii   Part I Spectroscopy and Characterization 1   1 Spectroscopic Characterization of Graphitic Nanomaterials and Metal Oxides for Gas Sensing 3 Olasunbo Farinre, Hawazin Alghamdi, and Prabhakar Misra 1.1 Introduction and Overview  3 1.1.1 Graphitic Nanomaterials  3 1.1.1.1 Synthesis of Graphitic Nanomaterials  5 1.1.2 Metal Oxides  8 1.2 Spectroscopic Characterization of Graphitic Nanomaterials and Metal Oxides 9 1.2.1 Graphitic Nanomaterials  9 1.2.1.1 Characterization of Carbon Nanotubes (CNTs)  10 1.2.1.2 Characterization of Graphene and Graphene Nanoplatelets (GnPs)  11 1.2.2 Characterization of Tin Dioxide (SnO2)  12 1.3 Graphitic Nanomaterials and Metal Oxide-Based Gas Sensors  19 1.3.1 Fabrication of Graphitic Nanomaterials-Based Gas Sensors  19 1.3.1.1 Carbon Nanotube (CNT)-Based Gas Sensors  19 1.3.1.2 Graphene and Graphene Nanoplatelet (GnP)-Based Gas Sensors  20 1.3.2 Fabrication of Metal Oxide-Based Gas Sensors  21 1.3.2.1 Tin Dioxide (SnO2)-Based Gas Sensors  23 1.4 Conclusions and Future Work 24 Acknowledgments 26 References 26   2 Low-dimensional Carbon Nanomaterials: Synthesis, Properties, and Applications Related to Heat Transfer, Energy Harvesting, and Energy Storage 33 Mahesh Vaka, Tejaswini Rama Bangalore Ramakrishna, Khalid Mohammad, and Rashmi Walvekar 2.1 Introduction  33 2.2 Synthesis and Properties of Low-dimensional Carbon Nanomaterials  35 2.2.1 Zero-dimensional Carbon Nanomaterials (0-DCNs)  35 2.2.1.1 Fullerene  35 2.2.1.2 Carbon-encapsulated Metal Nanoparticles  35 2.2.1.3 Nanodiamond  37 2.2.2 Onion-like Carbons  38 2.2.3 One-dimensional Carbon Nanomaterials  39 2.2.3.1 Carbon Nanotube  39 2.2.3.2 Carbon Fibers  39 2.2.4 Two-dimensional Carbon Nanomaterials  40 2.3 Applications  42 2.3.1 Hydrogen Storage  42 2.3.2 Solar Cells  43 2.3.3 Thermal Energy Storage  44 2.3.4 Energy Conversion  45 2.4 Conclusions  46 References  46   3 Mesoscale Spin Glass Dynamics  55 Samaresh Guchhait 3.1 Introduction  55 3.2 What Is a Spin Glass?  56 3.2.1 Spin Glass and Its Correlation Length  57 3.2.2 Mesoscale Spin Glass Dynamics  60 3.3 Summary 64 Acknowledgments 64 References 64   4 Raman Spectroscopy Characterization of Mechanical and Structural Properties of Epitaxial Graphene 67 Amira Ben Gouider Trabelsi, Feodor V. Kusmartsev, Anna Kusmartseva, and Fatemah Homoud Alkallas 4.1 Introduction  67 4.2 Epitaxial Graphene Mechanical Properties Investigation  68 4.2.1 Optical Location of Epitaxial Graphene Layers  68 4.2.2 Raman Location of Mechanical Properties Changes  71 4.2.2.1 Graphene 2D Mode  71 4.2.2.2 G Mode Investigation  74 4.2.2.3 Strain Percentage  76  4.3 Raman Polarization Study  77 4.3.1 Size Domain of Graphene Layer  77 4.3.2 Polarization Study  78 4.4 Conclusions 80 Acknowledgments 80 References 80   5 Raman Spectroscopy Studies of III–V Type II Superlattices  83 Henan Liu and Yong Zhang 5.1 Introduction  83 5.2 Raman Study on InAs/GaSb SL  84 5.2.1 Analysis on (001) Scattering Geometry  85 5.2.2 Analysis on (110) Scattering Geometry  86 5.3 Raman Study on InAs/InAs1−xSbx SL  90 5.3.1 Raman Results for the Constituent Bulks and InAs1−xSbx Alloys  90 5.3.2 Analysis on (001) Scattering Geometry for the SLs  93 5.3.3 Analysis on (110) Scattering for the SLs  95 5.4 A Comparison Among the InAs/InAs1−xSbx, InAs/GaSb, and GaAs/AlAs SLs 97 5.5 Conclusion  98 References  98   6 Dissecting the Molecular Properties of Nanoscale Materials Using Nuclear Magnetic Resonance Spectroscopy 101 Nipanshu Agarwal and Krishna Mohan Poluri 6.1 Introduction to Nanomaterials  101 6.2 Techniques Used for Characterization of Nanomaterials  104 6.3 Nuclear Magnetic Resonance (NMR) Spectroscopy  105 6.3.1 Principle of NMR Spectroscopy  106 6.3.2 Various NMR Techniques Used in Nanomaterial Characterization  106 6.3.2.1 One-dimensional NMR Spectroscopy  108 6.3.2.2 Relaxometry (T1 and T2)  108 6.3.2.3 Two-dimensional NMR Spectroscopy  110 6.3.3 Advantages and Disadvantages of Using NMR Spectroscopy  114 6.4 Applications of NMR in Nanotechnology  115 6.4.1 NMR for Characterization of Nanomaterials  115 6.4.1.1 Characterization of Gold Nanomaterials by NMR  115 6.4.1.2 Characterization of Organic Nanomaterials by NMR  119 6.4.1.3 Characterization of Quantum Dots and Nanodiamonds by NMR 120 6.4.2 Elucidating the Molecular Characteristics/Interactions of Nanomaterials Using NMR 120 6.4.2.1 Characterizing Nanodisks Using Paramagnetic NMR  120 6.4.2.2 Characterizing Nanomaterials Using Low Field NMR (LF-NMR) 123 6.4.2.3 Analyzing Nanomaterial Interactions Using 2D NMR Techniques  123 6.4.3 Characterization of Magnetic Contrast Agents (MR-CAs)  128 6.5 Conclusions 132 Acknowledgments 132 References 132   7 Charge Dynamical Properties of Photoresponsive and Novel Semiconductors Using Time-Resolved Millimeter-Wave Apparatus 149 Biswadev Roy, Branislav Vlahovic, M.H. Wu, and C.R. Jones 7.1 Introduction  149 7.1.1 Why Charge Dynamics for Novel Materials in the Millimeter-Wave Regime? 150 7.1.2 Underlying Theory of Operation and Time-Resolved Data: Treatment of Internal Fields in Samples 154 7.1.3 Apparatus Design and Instrumentation  156 7.1.4 Sensitivity Analysis and Dynamic Range  158 7.1.5 Calibration Factor  159 7.2 Studies on RF Responses of Materials  162 7.2.1 Transmission and Reflection Response for GaAs  162 7.2.2 Silicon Response by Resistivity  162 7.2.2.1 Charge Carrier Concentration  165 7.2.2.2 Millimeter-Wave Probe and Laser Data  166 7.2.2.3 TR-mmWC Charge Dynamical Parameter Correlation Table and Sample-Resistivity 168 7.2.2.4 Photoconductance (ΔG) Using Calculated Sensitivity  171 7.3 CdSxSe1−x Nanowires  174 7.3.1 Transmission and Reflection Response Spectra for CdX Nanowire  174 7.3.2 Millimeter-Wave Signal Coherence and Decay Response of CdSxSe1−x Nanowire 176 7.4 Conclusions  182 7.5 Data: CdSxSe1−x TR-mmWC Responses for Various Pump Fluences  182 Acknowledgments  183 References  183   8 Metal Nanoclusters  187 Sayani Mukherjee and Sukhendu Mandal 8.1 Introduction  187 8.2 Gold Nanoclusters  189 8.2.1 Phosphine-protected Au-NCs  190 8.2.2 Thiol-protected Nanoclusters 193 8.2.2.1 Brust–Schiffrin Synthesis  193 8.2.2.2 Modified Brust–Schiffrin Synthesis  194 8.2.2.3 Size-focusing Method  197 8.2.2.4 Ligand Exchange-induced Structural Transformation  200 8.2.3 Other Ligands as Protecting Agents  202 8.3 Mixed Metals Alloy Nanoclusters  202 8.4 Conclusion  203 8.5 Future Direction 203 Acknowledgment 204 References 204   Part II Modeling and Simulation  211   9 Simulations of Gas Separation by Adsorption  213 Hawazin Alghamdi, Hind Aljaddani, Sidi Maiga, and Silvina Gatica 9.1 Introduction  213 9.2 Simulation Methods  216 9.2.1 Molecular Dynamics Simulations  216 9.2.2 Monte Carlo Simulations  217 9.2.3 Ideal Adsorbed Solution Theory (IAST)  218 9.3 Models  220 9.3.1 Molecular Models  220 9.3.2 Substrate Models  221 9.3.3 Validation of the Methods and Force Fields  222 9.4 Examples  223 9.4.1 GCMC Simulation of CO2/CH4 Binary Mixtures on Nanoporous Carbons 223 9.4.2 MD Simulations of CO2/CH4 Binary Mixtures on Graphene Nanoribbons/Graphite 224 9.4.3 MD Simulations of H2O/N2 Binary Mixtures on Graphene  228 9.4.4 Calculation of the Selectivity of CO2 and CH4 on Graphene Using the IAST 231 9.5 Conclusion  236 References  236 10 Recent Advances in Weyl Semimetal (MnBi2Se4) and Axion Insulator (MnBi2Te4) 239 Sugata Chowdhury, Kevin F. Garrity, and Francesca Tavazza 10.1 Introduction  239 10.2 Discussion  241 10.2.1 MBS  242 10.2.2 MBT  243 10.3 Outlook  252 References  253   Part III  Applications  261   11 Chemical Functionalization of Carbon Nanotubes and Applications to Sensors 263 Khurshed Ahmad Shah and Muhammad Shunaid Parvaiz 11.1 Introduction  263 11.2 Properties of Carbon Nanotubes  267 11.2.1 Electrical Properties  267 11.2.2 Mechanical Properties  269 11.2.3 Optical Properties  269 11.2.4 Physical Properties  271 11.3 Properties of Functionalized Carbon Nanotubes  272 11.3.1 Mechanical Properties  272 11.3.2 Electrical Properties  272 11.4 Types of Chemical Functionalization  273 11.4.1 Thermally Activated Chemical Functionalization  273 11.4.2 Electrochemical Functionalization  273 11.4.3 Photochemical Functionalization  274 11.5 Chemical Functionalization Techniques  274 11.5.1 Chemical Techniques  274 11.5.2 Electrons/Ions Irradiation Techniques  275 11.5.3 Specialized Techniques  275 11.6 Sensing Applications of Carbon Nanotubes  276 11.6.1 Gas Sensors  276 11.6.2 Biosensors  277 11.6.3 Chemical Sensors  277 11.6.4 Electrochemical Sensors  278 11.6.5 Temperature Sensors  278 11.6.6 Pressure Sensors  278 11.7 Advantages and Disadvantages of Carbon Nanotube Sensors  278 11.8 Summary  279 References  280   12 Graphene for Breakthroughs in Designing Next-Generation Energy Storage Systems 287 Abhilash Ayyapan Nair, Manoj Muraleedharan Pillai, and Sankaran Jayalekshmi 12.1 Introduction  287 12.2 Li–Ion Cells  289 12.2.1 Basic Working Mechanism  289 12.2.2 Role of Graphene: Graphene Foam-Based Electrodes for Li–Ion Cells 291 12.3 Li–S Cells  294 12.3.1 Advantages of Li–S Cells  295 12.3.2 Working of Li–S Cells  295 12.3.3 Challenges of Li–S Cells  296 12.3.4 Graphene-Based Sulfur Cathodes for Li–S Cells  297 12.3.5 Graphene Oxide-Based Sulfur Cathodes for Li–S Cells  298 12.4 Supercapacitors  299 12.4.1 Basic Working Principle  299 12.4.2 Graphene-Based Supercapacitor Electrodes  300 12.4.3 Graphene/Polymer Composites as Electrodes  303 12.4.4 Graphene/Metal Oxide Composite Electrodes  305 12.5 Li–Ion Capacitors  306 12.5.1 Working Principle  306 12.5.2 Graphene/Graphene Composites as Cathode Materials  307 12.5.3 Graphene/Graphene Composites as Anode Materials  309 12.6 Looking Forward  310 References  311   13 Progress in Nanostructured Perovskite Photovoltaics 317 Sreekanth Jayachandra Varma and Ramakrishnan Jayakrishnan 13.1 Introduction  317 13.2 Nanostructured Perovskites as Efficient Photovoltaic Materials  318 13.3 Perovskite Quantum Dots  321 13.4 Perovskite Nanowires and Nanopillars  324 13.4.1 2D Perovskite Nanostructures  326 13.4.2 2D/3D Perovskite Heterostructures  330 13.5 Summary  336 References  336   14 Applications of Nanomaterials in Nanomedicine  345 Ayanna N. Woodberry and Francis E. Mensah 14.1 Introduction  345 14.2 Nanomaterials, Definition, and Historical Perspectives 345 14.2.1 What Are Nanomaterials?  345 14.2.2 Origin and Historical Perspectives  346 14.2.3 Synthesis of Nanomaterials  349 14.2.3.1 Inorganic Nanoparticles  349 14.3 Nanomaterials and Their Use in Nanomedicine  351 14.3.1 What Is Nanomedicine?  351 14.3.2 The Myth of Small Molecules  351 14.3.3 Nanomedicine Drug Delivery Has Implications that Go Beyond Medicine 351 14.3.4 Improvement in Function  351 14.3.5 Nanomaterials Use in Nanomedicine for Therapy  351 14.3.5.1 Progress in Polymer Therapeutics as Nanomedicine  351 14.3.5.2 Recent Progress in Polymer: Therapeutics as Nanomedicines  352 14.3.5.3 Use of Linkers  354 14.3.5.4 Targeting Moiety  354 14.3.6 Polymeric Drugs  355 14.3.7 Polymeric-Drug Conjugates  355 14.3.8 Polymer–Protein Conjugates  356 14.4 The Use of Nanomaterials in Global Health for the Treatment of Viral Infections Such As the DNA and the RNA Viruses, Retroviruses, Ebola, and COVID-19 356 14.4.1 Nanomaterials in Radiation Therapy  358 14.5 Conclusion  359 References  359   15 Application of Carbon Nanomaterials on the Performance of Li-Ion Batteries 361 Quinton L. Williams, Adewale A. Adepoju, Sharah Zaab, Mohamed Doumbia, Yahya Alqahtani, and Victoria Adebayo 15.1 Introduction  361 15.2 Battery Background  362 15.2.1 Genesis of the Rechargeable Battery  362 15.2.2 Battery Cell Classifications  363 15.2.2.1 Primary Batteries – Non-rechargeable Batteries  363 15.2.2.2 Secondary Batteries – Rechargeable Batteries  363 15.2.3 Comparison of Rechargeable Batteries  363 15.2.4 Internal Battery Cell Components  364 15.2.4.1 Cathode  365 15.2.4.2 Anode  366 15.2.4.3 Electrolyte  366 15.2.5 Crystal Structure of Active Materials  366 15.2.5.1 Layered LiCoO2  367 15.2.5.2 Spinel LiM2O4  367 15.2.5.3 Olivine LiFePO4  368 15.2.5.4 NCM  369 15.2.6 Principle of Operation of Li-Ion Batteries  370 15.2.7 Battery Terminology  371 15.2.7.1 Battery Safety  373 15.2.8 A Glimpse into the Future of Battery Technology  374 15.3 High C-Rate Performance of LiFePO4/Carbon Nanofibers Composite Cathode for Li-Ion Batteries 375 15.3.1 Introduction  375 15.3.2 Experimental  375 15.3.2.1 Preparation of Composite Cathode  375 15.3.2.2 Characterization  376 15.3.3 Results and Discussion  376 15.3.4 Summary  379 15.4 Graphene Nanoplatelet Additives for High C-Rate LiFePO4 Battery Cathodes 380 15.4.1 Introduction  380 15.4.2 Experimental  381 15.4.2.1 Composite Cathode Preparation and Battery Assembly  381 15.4.2.2 Characterizations and Electrochemical Measurements  382 15.4.3 Results and Discussion  382 15.4.4 Summary  386 15.5 LiFePO4 Battery Cathodes with PANI/CNF Additive  386 15.5.1 Introduction  386 15.5.2 Experimental  386 15.5.2.1 Preparation of the PANI/CNF Conducting Agent and Coin Cell  387 15.5.3 Results and Discussion  387 15.5.4 Conclusion  392 15.6 Reduced Graphene Oxide – LiFePO4 Composite Cathode for Li-Ion Batteries 393 15.6.1 Introduction  393 15.6.2 Experimental  394 15.6.3 Results and Discussion  394 15.6.4 Summary  398 15.7 Rate Performance of Carbon Nanofiber Anode for Lithium-Ion Batteries 398 15.7.1 Introduction  398 15.7.2 Experimental  398 15.7.3 Results and Discussion  399 15.7.4 Summary  401 15.8 NCM Batteries with the Addition of Carbon Nanofibers in the Cathode 402 15.8.1 Introduction  402 15.8.2 Experimental  403 15.8.3 Results and Discussion  403 15.8.4 Summary  405 15.9 Conclusion 407 Acknowledgments 407 References 408   Part IV Space Science  415   16 Micro-Raman Imaging of Planetary Analogs: Nanoscale Characterization of Past and Current Processes 417 Dina M. Bower, Ryan Jabukek, Marc D. Fries, and Andrew Steele 16.1 Introduction  417 16.2 Relationships Between Minerals  421 16.2.1 Minerals in the Solar System  421 16.2.2 Minerals as Indicators of Life and Habitability  425 16.3 Planetary Analogs  427 16.3.1 Modern Terrestrial Analogs  427 16.3.2 Ancient Terrestrial Analogs  429 16.4 Meteorites and Lunar Rocks  431 16.5 Carbon  434 16.5.1 Definition and Description of Macromolecular Carbon  434 16.5.2 Macromolecular Carbon on the Earth and in Astromaterials  435 16.5.3 Macromolecular Carbon in Petrographic Context  437 16.6 Conclusion  439 References  439   17 Machine Learning and Nanomaterials for Space Applications 453 Eric Lyness, Victoria Da Poian, and James Mackinnon 17.1 Introduction to Artificial Intelligence and Machine Learning  453 17.1.1 What Do We Mean by Artificial Intelligence and Machine Learning? 454 17.1.2 The Field of Data Analysis and Data Science  455 17.1.2.1 Data Analysis  455 17.1.2.2 Data Science  455 17.1.3 Applications in Nanoscience  456 17.2 Machine Learning Methods and Tools  457 17.2.1 Types of ML  457 17.2.1.1 Supervised  457 17.2.1.2 Unsupervised  459 17.2.1.3 Semi-supervised  460 17.2.1.4 Reinforcement Learning  460 17.2.2 The Basic Techniques and the Underlying Algorithms  460 17.2.2.1 Regression (Linear, Logistic)  460 17.2.2.2 Decision Tree  461 17.2.2.3 Neural Networks  461 17.2.2.4 Expert Systems  463 17.2.2.5 Dimensionality Reduction  463 17.2.3 Available Tools: Discussion of the Software Available, Both Free and Commercial, and How They Can Be Used by Nonexperts 464 17.3 Limitations of AI  464 17.3.1 Data Availability  464 17.3.1.1 Splitting Your Dataset  464 17.3.2 Warnings in Implementation (Overfitting, Cross-validation)  465 17.3.3 Computational Power  465 17.4 Case Study: Autonomous Machine Learning Applied to Space Applications 466 17.4.1 Few Existing AI Applications for Planetary Missions  466 17.4.2 MOMA Use-Case Project (Leaning Toward Science Autonomy)  467 17.5 Challenges and Approaches to Miniaturized Autonomy  468 17.5.1 Computing Requirements of AI/Machine Learning  468 17.5.2 Why Is Space Hard?  469 17.5.3 Software Approaches for Embedded Hardware  471 17.6 Summary: How to Approach AI  473 References  474 Index  477    

About the Author :
Prabhakar Misra, PhD, is a Professor in the Department of Physics and Astronomy at Howard University in Washington, DC. He has over 30 years of experience researching the detection and spectroscopic characterization of jet-cooled free radicals, ions and stable molecules of relevance to combustion phenomena and plasmas, Raman spectroscopy and Molecular Dynamics simulation of nanomaterials for gas-sensing applications, and other contemporary areas in experimental atomic and molecular physics and condensed matter physics.