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

Preface

Contents

Strategies and Research with Advanced Engineering Materials

1 Plasmon Enhanced Hybrid Photovoltaics

Abstract

1 Metal Nanoparticles and Localized Surface Plasmons

2 Excitons in Semiconductor Nanocrystals

3 Fabrication Techniques of Metal NPs, Semiconductor NCs and Metal-Semiconductor Hybrids

3.1 Synthesis of Metal NPs

3.2 Synthesis of Semiconductor NCs

3.3 Synthesis of Metal-Semiconductor Hybrid Nanostructures

4 Structural, Electrical and Optical Characterization Techniques

5 Structural Methods

6 Electrical Measurement Tools

7 Optical Methods

8 Operational Mechanism and Design Principles in Plasmon Enhanced Photovoltaics

9 Concluding Remarks (Outlook and Perspective)

References

2 Photocatalytic and Photoluminescent Properties of TiO2 Nanocrystals Obtained by the Microwave Solvothermal Method

Abstract

1 Introduction

2 Materials and Methods

2.1 Synthesis of Photocatalysts

2.2 Photocatalytic Process

2.3 Adsorption Tests

2.3.1 Adsorption Isotherms

3 Results and Discussion

3.1 Characterization of Photocatalysts

3.2 Adsorption and Photocatalytic Tests

4 Conclusions

Acknowledgements

References

3 Magnetic Molecularly Imprinted Polymers for Selective Adsorption of Quinoline: Theoretical and Experimental Studies

Abstract

1 Introduction

2 Materials and Methods

2.1 Chemicals

2.2 Apparatus

2.3 Preparation of ?-Fe2O3

2.4 Preparation of MMIP-EC and MMIP-EM

2.5 Adsorption Tests

2.6 Isotherm Adsorption

2.7 Kinetic Studies

2.8 Thermodynamic Parameters

2.9 Selectivity Tests for the Quinoline Adsorption

2.10 Recyclability Studies

2.11 Computational Details

3 Results and Discussion

3.1 Characterization

3.1.1 Thermogravimetric Analysis

3.1.2 Scanning Electronic Microscopy (SEM)

3.1.3 Surface Characterization

3.1.4 Fourier Transform Infrared (FTIR)

3.2 Adsorption Tests

3.2.1 Kinetics Studies

3.2.2 Adsorption Isotherms

3.2.3 Thermodynamic Parameters

3.2.4 Selectivity Tests for the Quinoline Adsorption

3.2.5 Recyclability Studies

4 Conclusions

References

4 Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective

Abstract

1 Introduction

2 Chitosan and the Importance of Computational Methods

3 Molecular Mechanics

3.1 Molecular Docking

3.2 Quantitative Analysis Between Chemical Structure and Biological Activity

3.3 Molecular Dynamics

4 Quantum Mechanics

4.1 Mechanical and Molecular Mechanics (QM/MM)

4.2 Density Functional Theory

5 In Silico Studies of Nanoparticles Based on Chitosan and Chitin Derivatives

6 Synthesis of Chitosan Nanoparticles

6.1 Ionic Gelation or Ionotropic Gelation

6.2 Polyelectrolyte Complexation—PEC or Self-assembling Method

6.3 Microemulsion Method

6.4 Emulsification Solvent Diffusion Method

7 Modifications in Chitosan Nanoparticles for the Antimicrobial Effect Potentialization

8 Pharmacological Potential from Chitosan and Its Derivatives

References

5 Effect of Light Stimulation on a Thermo-Cellulolytic Bacterial Consortium Used for the Degradation of Cellulose of Green Coconut Shells

Abstract

1 Introduction

2 Methods

2.1 Pretreatment of Coconut Shell

2.2 Microbial Sample Collection

2.3 Selection of the Thermo-Cellulolytic Microorganisms

2.4 Characteristics of the Thermo-Cellulolytic Consortium

2.4.1 Cellulolytic Activity

2.4.2 Morphological Analysis of the Microbial Consortium

2.4.3 Growth Curve of the Microbial Consortium

2.5 Evaluation of the Photostimulation of the Microbial Consortium

2.6 Assessment of the Lignolytic Activity

2.6.1 Nucleic Acid Analysis by Epifluorescence

2.7 Quantification of the Cellulose Hydrolysis Products

2.7.1 Determination of the Total Reducing Sugars

2.7.2 Quantification of the Glucose

2.8 Bacterial Quantification by Epifluorescence

2.9 Statistical Analysis

3 Results and Discussion

3.1 Pretreatments of the Coconut Shell

3.2 Selection of the Do Thermo-Cellulolytic Consortium

3.3 Characteristics of the Thermo-Cellulolytic Consortium

3.3.1 Cellulolytic Activity

3.3.2 Morphological Analysis of Microbial Consortium

3.3.3 Growth Kinetics of the Microbial Consortium

3.4 Assessment of the Photobiomodulation of the Thermo-Cellulolytic Consortium

3.5 Assessment of the Lignolytic Activity in the Photostimulated Microbial Consortium

3.6 Determination of Reducing Sugars

3.7 Quantification of Glucose

3.8 Microbial Quantification by Epifluorescence

4 Conclusion

References

6 High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes

Abstract

1 Inorganic Nanotubes

2 Metal Oxides

2.1 Tin Dioxide (SnO2)

3 Adsorption of Gases on SnO2

4 Simulation Models for Materials Study and Design

5 PM7 and DFT Calculations

6 Computational Details

7 Results and Discussion

8 Conclusion

Acknowledgements

References

7 Surface Engineering in Alloyed CdSe/CdSexCdS1–x/CdS Core-Shell Colloidal Quantum Dots for Enhanced Optoelectronic Applications

Abstract

1 Introduction

2 Samples and Experimental Section

3 Results and Discussion

3.1 Steady-State and Time-Resolved Photoluminescence

3.2 Photoluminescence as a Function of Temperature: Thermal Carrier Transfer

4 Conclusions

References

Biomolecular, Antimicrobial Research Insights and Applications

8 Antimicrobial Activity of Nanocrystals

Abstract

1 Overview of Antimicrobial Resistance

2 Metallic Nanocrystals

2.1 Synthesis Approaches of MNCs

2.2 MNCs Characterization Techniques

2.3 Applications of MNCs

3 Cellulose Nanocrystals

3.1 Nanocelluloses

3.2 Antibacterial Studies

References

9 Connecting Pathway Errors in the Insulin Signaling Cascade: The Molecular Link to Inflammation, Obesity, Cancer, and Alzheimer’s Disease

Abstract

1 Introduction

1.1 Pathophysiology of Insulin Resistance and Resulting Comorbidities

1.2 The Insulin Receptor and the Insulin Signaling Cascade

1.3 Insulin Resistance and Cell Starvation

1.4 Insulin Resistance: Downregulation of the Insulin Signaling Pathway

1.5 Insulin Signaling Pathway: Up Regulation of Insulin Transmission Mechanisms

2 Insulin Signaling Cascades

2.1 The Three-Protein Kinase Signaling Systems

2.2 The Insulin Transduction Mechanism

2.3 The Role of Insulin as a Regulator, Mediator, and Modulator in the PI3K/Akt and CAP/Cbl Pathways

2.4 The Role of Insulin as a Mediator in Ras/MAPK Signaling

2.5 The Connection Between PI3K and CAP/Cbl

3 Regulation of the Insulin Signaling Pathway

3.1 Cancer and Hyperinsulinaemia

3.2 Down Regulation: Prevention of Insulin Overload

3.3 Insulin Receptor Degradation

3.4 IRS Degradation

3.5 Phosphatases

3.6 Other Phosphatases and Insulin Receptor Regulators

3.7 Serine Phosphorylation

3.8 Inflammation

3.9 Obesity

3.10 The Connection Between Inflammation and Obesity

3.11 Role of Insulin Signaling Pathway in Vascular Stability

4 Implications of Insulin in Alzheimer’s Disease

4.1 Alzheimer’s Disease

5 Conclusion

References

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

Abstract

1 Introduction

1.1 Recent Discoveries in Citrus Canker Bacteria

1.2 Molecular Modelling: Treading/Folding Recognition and Homology Modelling

2 Theoretical Support for the Prediction of a Protein Model Through the Protein Structural Homology Technique

3 Development and Evaluation of the Generated PMI Model

3.1 Approval Sequence Identification Step

3.2 Model Construction and Evaluation Stage

3.2.1 Evaluation of Dihedral Angles ? Versus Versus ? Through the Ramachandran Diagram

3.2.2 Other Important Parameters for the Analysis (Suite SAVE v5)

4 Conclusion

Acknowledgements

References

11 Design of Inhibitors of the Human Fibroblast Activation Protein ? as a Strategy to Hinder Metastasis and Angiogenesis

Abstract

1 Introduction

2 The Role of the Fibroblast Activation Protein ? (FAP) in Cancers

3 Strategies for the Design of FAP Inhibitors

4 An In Silico SBDD Workflow for the Discovery of FAP Inhibitors

5 Conclusions

Acknowledgements

References

12 Pharmacophore Mapping of Natural Products for Pancreatic Lipase Inhibition

Abstract

1 Introduction

2 Natural Products for Drug Discovery and Development

3 Obesity

4 Pancreatic Lipase as a Target for Anti-obesity Drugs

4.1 Myrciaria Genus

5 Pharmacophore-Based Drug Design

6 Pharmacophore Mapping of Chemical Markers from Myrciaria Genus Species for Pancreatic Lipase Inhibition

7 Data Preparation

8 Pharmacophore Modeling

9 Conclusion

References

Perspectives and Strategies for Zeolites, Graphitic, Polymeric and Ferrite Systems

13 Theoretical Insights About the Chemical Dependent Role of Exchange-Correlation Functionals: A Case Study

Abstract

1 Introduction

1.1 Bravais Lattices

2 Band Theory: Fundamentals for Electronic and Optical Properties

3 Elastic Properties: Crystalline Materials Behavior Under Mechanic Forces

4 Density Functional Theory: The Role of the Functional

5 Crystalline Structures

6 Computational Method

7 Results and Discussion

8 Conclusion

Acknowledgements

References

14 Design and Applications in Catalytic Processes of Zeolites Synthesized by the Hydrothermal Method

Abstract

1 Introduction

2 The Hydrothermal Method for Zeolite Synthesis

3 Influence of Synthesis Conditions on Zeolite Properties

3.1 Aluminum and Silicon Sources

3.1.1 Silicon Sources

3.1.2 Alumina Sources

3.1.3 Alternative Sources of Aluminum and Silicon

3.2 Crystallization Time and Temperature

3.3 Structure Directing Agents (SDAs) in Zeolite Synthesis

4 General Uses of Zeolites

4.1 Catalytic Applications of Zeolites

5 Conclusion

References

15 Design and Applications of Spherical Infinite Coordination Polymers (ICPS)

Abstract

1 Introduction

2 Mechanism of Spherical ICP Particle Formation

3 Synthesis of ICPs

4 Characterization and Property Studies of ICPs

5 Applications of ICPs

5.1 Luminescent Sensors

5.2 Light-Emitting Devices

5.3 Bio-related Applications

5.4 Other Potential Applications

References

16 Current Perspective on Synthesis, Properties, and Application of Graphitic Carbon Nitride Related-Compounds

Abstract

1 Historical Perspective

2 Structure and Synthesis

3 Modifications to Synthesis

4 Applications

4.1 Photoredox Applications for Artificial Photosynthesis (Water Splitting and Photofixation of CO2)

4.2 Environmental Decontamination

Acknowledgements

References

17 Chemical Modification of Polysaccharides and Applications in Strategic Areas

Abstract

1 Cellulose

1.1 Cellulose Derivatives, Some Properties and Potential Applications

2 Chitosan

2.1 Chitosan Derivatives, Some Properties and Potential Applications

3 Starch

3.1 Starch Derivatives, Some Properties and Potential Applications

4 Xanthan Gum

4.1 Xanthan Gum Derivatives, Some Properties and Potential Applications

5 Carrageenan

5.1 Carrageenan Derivatives, Some Properties and Potential Applications

References

18 A TD-DFT Simulation on Organic Polymer: The Case of PEDOT

Abstract

1 Introduction

1.1 Photovoltaic Devices

1.2 Charge Carriers in Organic Semiconductors

1.3 Density Functional Theory

1.4 Time-Dependent Density Functional Theory

1.5 Semi-empirical Methods

2 Theoretical Methodology

2.1 PM6 and DFT Electronic Structure

2.2 TD-DFT Single Excitation Calculations

3 Results and Discussion

3.1 Geometry Optimization

3.2 DFT Single Point Energy Calculation

3.3 Potential Energy Surface (PES) from DFT

3.4 Density of States Analysis (DOS)

3.5 TD-DFT Single Excitation

3.6 Band-Gap Energy Calculation

4 Conclusions

Acknowledgements

References

19 Magnetic Properties of Conducting Polymers

Abstract

1 Introduction

2 Intrinsic Magnetic Behavior in Conducting Polymers

3 Effects of Metals and Oxides in the Magnetic Behavior of Conducting Polymers

4 Final Remarks

Acknowledgements

References

20 Revised Fundamental Properties and Crystal Engineering of Spinel Ferrite Nanoparticles

Abstract

1 Introduction

2 The Crystalline Structure of Ferrite

3 Method of Preparation and Characterization

3.1 Preparation Methods

3.2 Physical Characterization

4 Effects of Morphology on the Magnetic, Photocatalytic and Optical Properties of Spinel Ferrite

5 Effects of Doping on the Magnetic, Photocatalytic and Optical Properties of Spinel Ferrite

6 Conclusion

References