Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies (eBook)

Felipe de Almeida La Porta, Carlton A. Taft (Herausgeber)

eBook Download: PDF

2020
IX, 530 Seiten
Springer International Publishing (Verlag)
978-3-030-31403-3 (ISBN)

Infos

In this book, the authors discuss some of the main challenges and new opportunities in science and engineering research, which involve combining computational and experimental approaches as a promising strategy for arriving at new insights into composition-structure-property relations, even at the nanoscale. From a practical standpoint, the authors show that significant improvements in the material/biomolecular foresight by design, including a fundamental understanding of their physical and chemical properties, are vital and will undoubtedly help us to reach a new technological level in the future. 

Professor Dr. Felipe de Almeida La Porta received his Ph.D. in Chemistry from São Paulo State University (UNESP) in Araraquara, Brazil, in 2014. He was subsequently a Postdoctoral Research Fellow at the Multidisciplinary Center for the Development of Ceramic Materials at the Federal University of São Carlos (UFSCAR), Brazil, and at the Institute of Advanced Materials, Universitat Jaume I (UJI), in Castellon de la Plana, Spain. Since 2015, he has been an Adjunct Professor of Chemistry and Materials Science at the Federal Technological University of Paraná (UTFPR). His research interests are in the fields of materials synthesis and the applications of novel advanced materials - based on a combination of experimental and theoretical approaches. He is Co-Editor of the book 'Recent Advances in Complex Functional Materials: From Design to Application.' 

Professor Dr. Carlton A. Taft earned his Master of Science degree in Physics from the University of Illinois (USA) in 1969, and his Ph.D. in Physics from the Centro Brasileiro de Pesquisas Físicas in 1975, prior to doing postdoctoral work as a senior visitor to the Chemistry Department, University of California (USA) in the 1980s. He was hired by the CBPF in 1976 and worked his way up through the decades from Assistant to Associate and eventually Full Professor. He has published over 200 international papers in indexed scientific journals and 19 book chapters, and has served as Editor for 5 books, Guest Editor for 6 special issues, and Referee for over 50 indexed scientific journals. He works in multidisciplinary areas with a focus on theoretical-computational physical/chemical/biological/engineering applications in the molecular and material sciences.

Inhalt

Preface 6
Contents 8
Strategies and Research with Advanced Engineering Materials 11
1 Plasmon Enhanced Hybrid Photovoltaics 12
Abstract 12
1 Metal Nanoparticles and Localized Surface Plasmons 13
2 Excitons in Semiconductor Nanocrystals 15
3 Fabrication Techniques of Metal NPs, Semiconductor NCs and Metal-Semiconductor Hybrids 18
3.1 Synthesis of Metal NPs 18
3.2 Synthesis of Semiconductor NCs 24
3.3 Synthesis of Metal-Semiconductor Hybrid Nanostructures 28
4 Structural, Electrical and Optical Characterization Techniques 39
5 Structural Methods 40
6 Electrical Measurement Tools 43
7 Optical Methods 47
8 Operational Mechanism and Design Principles in Plasmon Enhanced Photovoltaics 50
9 Concluding Remarks (Outlook and Perspective) 63
References 65
2 Photocatalytic and Photoluminescent Properties of TiO2 Nanocrystals Obtained by the Microwave Solvothermal Method 76
Abstract 76
1 Introduction 77
2 Materials and Methods 78
2.1 Synthesis of Photocatalysts 78
2.2 Photocatalytic Process 79
2.3 Adsorption Tests 79
2.3.1 Adsorption Isotherms 79
3 Results and Discussion 80
3.1 Characterization of Photocatalysts 80
3.2 Adsorption and Photocatalytic Tests 85
4 Conclusions 89
Acknowledgements 89
References 90
3 Magnetic Molecularly Imprinted Polymers for Selective Adsorption of Quinoline: Theoretical and Experimental Studies 93
Abstract 93
1 Introduction 94
2 Materials and Methods 95
2.1 Chemicals 95
2.2 Apparatus 95
2.3 Preparation of ?-Fe2O3 96
2.4 Preparation of MMIP-EC and MMIP-EM 96
2.5 Adsorption Tests 96
2.6 Isotherm Adsorption 98
2.7 Kinetic Studies 99
2.8 Thermodynamic Parameters 100
2.9 Selectivity Tests for the Quinoline Adsorption 100
2.10 Recyclability Studies 101
2.11 Computational Details 101
3 Results and Discussion 101
3.1 Characterization 102
3.1.1 Thermogravimetric Analysis 102
3.1.2 Scanning Electronic Microscopy (SEM) 102
3.1.3 Surface Characterization 103
3.1.4 Fourier Transform Infrared (FTIR) 105
3.2 Adsorption Tests 105
3.2.1 Kinetics Studies 106
3.2.2 Adsorption Isotherms 108
3.2.3 Thermodynamic Parameters 110
3.2.4 Selectivity Tests for the Quinoline Adsorption 110
3.2.5 Recyclability Studies 111
4 Conclusions 112
References 112
4 Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective 115
Abstract 115
1 Introduction 116
2 Chitosan and the Importance of Computational Methods 117
3 Molecular Mechanics 118
3.1 Molecular Docking 118
3.2 Quantitative Analysis Between Chemical Structure and Biological Activity 119
3.3 Molecular Dynamics 120
4 Quantum Mechanics 121
4.1 Mechanical and Molecular Mechanics (QM/MM) 121
4.2 Density Functional Theory 122
5 In Silico Studies of Nanoparticles Based on Chitosan and Chitin Derivatives 122
6 Synthesis of Chitosan Nanoparticles 125
6.1 Ionic Gelation or Ionotropic Gelation 126
6.2 Polyelectrolyte Complexation—PEC or Self-assembling Method 127
6.3 Microemulsion Method 128
6.4 Emulsification Solvent Diffusion Method 129
7 Modifications in Chitosan Nanoparticles for the Antimicrobial Effect Potentialization 131
8 Pharmacological Potential from Chitosan and Its Derivatives 134
References 140
5 Effect of Light Stimulation on a Thermo-Cellulolytic Bacterial Consortium Used for the Degradation of Cellulose of Green Coconut Shells 152
Abstract 152
1 Introduction 153
2 Methods 154
2.1 Pretreatment of Coconut Shell 154
2.2 Microbial Sample Collection 155
2.3 Selection of the Thermo-Cellulolytic Microorganisms 155
2.4 Characteristics of the Thermo-Cellulolytic Consortium 155
2.4.1 Cellulolytic Activity 155
2.4.2 Morphological Analysis of the Microbial Consortium 156
2.4.3 Growth Curve of the Microbial Consortium 156
2.5 Evaluation of the Photostimulation of the Microbial Consortium 157
2.6 Assessment of the Lignolytic Activity 157
2.6.1 Nucleic Acid Analysis by Epifluorescence 158
2.7 Quantification of the Cellulose Hydrolysis Products 158
2.7.1 Determination of the Total Reducing Sugars 158
2.7.2 Quantification of the Glucose 159
2.8 Bacterial Quantification by Epifluorescence 161
2.9 Statistical Analysis 161
3 Results and Discussion 161
3.1 Pretreatments of the Coconut Shell 161
3.2 Selection of the Do Thermo-Cellulolytic Consortium 162
3.3 Characteristics of the Thermo-Cellulolytic Consortium 162
3.3.1 Cellulolytic Activity 162
3.3.2 Morphological Analysis of Microbial Consortium 163
3.3.3 Growth Kinetics of the Microbial Consortium 163
3.4 Assessment of the Photobiomodulation of the Thermo-Cellulolytic Consortium 164
3.5 Assessment of the Lignolytic Activity in the Photostimulated Microbial Consortium 167
3.6 Determination of Reducing Sugars 169
3.7 Quantification of Glucose 170
3.8 Microbial Quantification by Epifluorescence 171
4 Conclusion 172
References 172
6 High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes 176
Abstract 176
1 Inorganic Nanotubes 177
2 Metal Oxides 181
2.1 Tin Dioxide (SnO2) 182
3 Adsorption of Gases on SnO2 184
4 Simulation Models for Materials Study and Design 185
5 PM7 and DFT Calculations 186
6 Computational Details 187
7 Results and Discussion 188
8 Conclusion 192
Acknowledgements 192
References 193
7 Surface Engineering in Alloyed CdSe/CdSexCdS1–x/CdS Core-Shell Colloidal Quantum Dots for Enhanced Optoelectronic Applications 196
Abstract 196
1 Introduction 197
2 Samples and Experimental Section 198
3 Results and Discussion 201
3.1 Steady-State and Time-Resolved Photoluminescence 201
3.2 Photoluminescence as a Function of Temperature: Thermal Carrier Transfer 206
4 Conclusions 208
References 209
Biomolecular, Antimicrobial Research Insights and Applications 213
8 Antimicrobial Activity of Nanocrystals 214
Abstract 214
1 Overview of Antimicrobial Resistance 215
2 Metallic Nanocrystals 216
2.1 Synthesis Approaches of MNCs 216
2.2 MNCs Characterization Techniques 218
2.3 Applications of MNCs 219
3 Cellulose Nanocrystals 220
3.1 Nanocelluloses 221
3.2 Antibacterial Studies 222
References 223
9 Connecting Pathway Errors in the Insulin Signaling Cascade: The Molecular Link to Inflammation, Obesity, Cancer, and Alzheimer’s Disease 227
Abstract 227
1 Introduction 229
1.1 Pathophysiology of Insulin Resistance and Resulting Comorbidities 229
1.2 The Insulin Receptor and the Insulin Signaling Cascade 230
1.3 Insulin Resistance and Cell Starvation 232
1.4 Insulin Resistance: Downregulation of the Insulin Signaling Pathway 233
1.5 Insulin Signaling Pathway: Up Regulation of Insulin Transmission Mechanisms 234
2 Insulin Signaling Cascades 235
2.1 The Three-Protein Kinase Signaling Systems 235
2.2 The Insulin Transduction Mechanism 238
2.3 The Role of Insulin as a Regulator, Mediator, and Modulator in the PI3K/Akt and CAP/Cbl Pathways 240
2.4 The Role of Insulin as a Mediator in Ras/MAPK Signaling 241
2.5 The Connection Between PI3K and CAP/Cbl 242
3 Regulation of the Insulin Signaling Pathway 244
3.1 Cancer and Hyperinsulinaemia 244
3.2 Down Regulation: Prevention of Insulin Overload 246
3.3 Insulin Receptor Degradation 247
3.4 IRS Degradation 248
3.5 Phosphatases 248
3.6 Other Phosphatases and Insulin Receptor Regulators 250
3.7 Serine Phosphorylation 250
3.8 Inflammation 252
3.9 Obesity 252
3.10 The Connection Between Inflammation and Obesity 254
3.11 Role of Insulin Signaling Pathway in Vascular Stability 255
4 Implications of Insulin in Alzheimer’s Disease 255
4.1 Alzheimer’s Disease 255
5 Conclusion 258
References 258
10 Prediction of the Three-Dimensional Structure of Phosphate-6-mannose PMI Present in the Cell Membrane of Xanthomonas citri subsp. citri of Interest for the Citrus Canker Control 263
Abstract 263
1 Introduction 264
1.1 Recent Discoveries in Citrus Canker Bacteria 265
1.2 Molecular Modelling: Treading/Folding Recognition and Homology Modelling 266
2 Theoretical Support for the Prediction of a Protein Model Through the Protein Structural Homology Technique 268
3 Development and Evaluation of the Generated PMI Model 270
3.1 Approval Sequence Identification Step 270
3.2 Model Construction and Evaluation Stage 272
3.2.1 Evaluation of Dihedral Angles ? Versus Versus ? Through the Ramachandran Diagram 274
3.2.2 Other Important Parameters for the Analysis (Suite SAVE v5) 275
4 Conclusion 278
Acknowledgements 278
References 278
11 Design of Inhibitors of the Human Fibroblast Activation Protein ? as a Strategy to Hinder Metastasis and Angiogenesis 281
Abstract 281
1 Introduction 282
2 The Role of the Fibroblast Activation Protein ? (FAP) in Cancers 283
3 Strategies for the Design of FAP Inhibitors 284
4 An In Silico SBDD Workflow for the Discovery of FAP Inhibitors 293
5 Conclusions 302
Acknowledgements 302
References 302
12 Pharmacophore Mapping of Natural Products for Pancreatic Lipase Inhibition 308
Abstract 308
1 Introduction 309
2 Natural Products for Drug Discovery and Development 309
3 Obesity 311
4 Pancreatic Lipase as a Target for Anti-obesity Drugs 314
4.1 Myrciaria Genus 316
5 Pharmacophore-Based Drug Design 318
6 Pharmacophore Mapping of Chemical Markers from Myrciaria Genus Species for Pancreatic Lipase Inhibition 320
7 Data Preparation 320
8 Pharmacophore Modeling 323
9 Conclusion 334
References 335
Perspectives and Strategies for Zeolites, Graphitic, Polymeric and Ferrite Systems 342
13 Theoretical Insights About the Chemical Dependent Role of Exchange-Correlation Functionals: A Case Study 343
Abstract 343
1 Introduction 343
1.1 Bravais Lattices 343
2 Band Theory: Fundamentals for Electronic and Optical Properties 345
3 Elastic Properties: Crystalline Materials Behavior Under Mechanic Forces 347
4 Density Functional Theory: The Role of the Functional 348
5 Crystalline Structures 350
6 Computational Method 351
7 Results and Discussion 353
8 Conclusion 357
Acknowledgements 357
References 358
14 Design and Applications in Catalytic Processes of Zeolites Synthesized by the Hydrothermal Method 360
Abstract 360
1 Introduction 361
2 The Hydrothermal Method for Zeolite Synthesis 364
3 Influence of Synthesis Conditions on Zeolite Properties 366
3.1 Aluminum and Silicon Sources 366
3.1.1 Silicon Sources 366
3.1.2 Alumina Sources 368
3.1.3 Alternative Sources of Aluminum and Silicon 369
3.2 Crystallization Time and Temperature 370
3.3 Structure Directing Agents (SDAs) in Zeolite Synthesis 371
4 General Uses of Zeolites 376
4.1 Catalytic Applications of Zeolites 377
5 Conclusion 383
References 383
15 Design and Applications of Spherical Infinite Coordination Polymers (ICPS) 391
Abstract 391
1 Introduction 392
2 Mechanism of Spherical ICP Particle Formation 393
3 Synthesis of ICPs 395
4 Characterization and Property Studies of ICPs 397
5 Applications of ICPs 401
5.1 Luminescent Sensors 401
5.2 Light-Emitting Devices 404
5.3 Bio-related Applications 405
5.4 Other Potential Applications 407
References 408
16 Current Perspective on Synthesis, Properties, and Application of Graphitic Carbon Nitride Related-Compounds 412
Abstract 412
1 Historical Perspective 412
2 Structure and Synthesis 415
3 Modifications to Synthesis 418
4 Applications 422
4.1 Photoredox Applications for Artificial Photosynthesis (Water Splitting and Photofixation of CO2) 422
4.2 Environmental Decontamination 425
Acknowledgements 426
References 426
17 Chemical Modification of Polysaccharides and Applications in Strategic Areas 432
Abstract 432
1 Cellulose 433
1.1 Cellulose Derivatives, Some Properties and Potential Applications 434
2 Chitosan 439
2.1 Chitosan Derivatives, Some Properties and Potential Applications 440
3 Starch 450
3.1 Starch Derivatives, Some Properties and Potential Applications 451
4 Xanthan Gum 454
4.1 Xanthan Gum Derivatives, Some Properties and Potential Applications 455
5 Carrageenan 458
5.1 Carrageenan Derivatives, Some Properties and Potential Applications 459
References 462
18 A TD-DFT Simulation on Organic Polymer: The Case of PEDOT 472
Abstract 472
1 Introduction 473
1.1 Photovoltaic Devices 473
1.2 Charge Carriers in Organic Semiconductors 474
1.3 Density Functional Theory 475
1.4 Time-Dependent Density Functional Theory 476
1.5 Semi-empirical Methods 477
2 Theoretical Methodology 478
2.1 PM6 and DFT Electronic Structure 478
2.2 TD-DFT Single Excitation Calculations 478
3 Results and Discussion 479
3.1 Geometry Optimization 479
3.2 DFT Single Point Energy Calculation 479
3.3 Potential Energy Surface (PES) from DFT 480
3.4 Density of States Analysis (DOS) 481
3.5 TD-DFT Single Excitation 483
3.6 Band-Gap Energy Calculation 485
4 Conclusions 488
Acknowledgements 488
References 488
19 Magnetic Properties of Conducting Polymers 491
Abstract 491
1 Introduction 492
2 Intrinsic Magnetic Behavior in Conducting Polymers 493
3 Effects of Metals and Oxides in the Magnetic Behavior of Conducting Polymers 499
4 Final Remarks 504
Acknowledgements 505
References 505
20 Revised Fundamental Properties and Crystal Engineering of Spinel Ferrite Nanoparticles 509
Abstract 509
1 Introduction 509
2 The Crystalline Structure of Ferrite 512
3 Method of Preparation and Characterization 512
3.1 Preparation Methods 512
3.2 Physical Characterization 515
4 Effects of Morphology on the Magnetic, Photocatalytic and Optical Properties of Spinel Ferrite 517
5 Effects of Doping on the Magnetic, Photocatalytic and Optical Properties of Spinel Ferrite 519
6 Conclusion 523
References 524

Produkt-Details

• Erscheint lt. Verlag: 2.1.2020
• Reihe/Serie: Engineering Materials
• Reihe/Serie: Engineering Materials
• Zusatzinfo: IX, 530 p.
• Sprache: englisch
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Ceramics • devices • DFT • electronic structure • nanomaterials • Polymers • Properties and Applications • Solid-state • spectroscopy • synthesis
• ISBN-10: 3-030-31403-0 / 3030314030
• ISBN-13: 978-3-030-31403-3 / 9783030314033