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ویرایش:
نویسندگان: Felipe de Almeida La Porta (editor). Carlton A. Taft (editor)
سری:
ISBN (شابک) : 3030314022, 9783030314026
ناشر: Springer
سال نشر: 2020
تعداد صفحات: 528
زبان: English
فرمت فایل : PDF (درصورت درخواست کاربر به PDF، EPUB یا AZW3 تبدیل می شود)
حجم فایل: 19 مگابایت
در صورت تبدیل فایل کتاب Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies (Engineering Materials) به فرمت های PDF، EPUB، AZW3، MOBI و یا DJVU می توانید به پشتیبان اطلاع دهید تا فایل مورد نظر را تبدیل نمایند.
توجه داشته باشید کتاب تحقیقات نوظهور در علوم و مهندسی بر اساس استراتژی های تجربی و محاسباتی پیشرفته (مواد مهندسی) نسخه زبان اصلی می باشد و کتاب ترجمه شده به فارسی نمی باشد. وبسایت اینترنشنال لایبرری ارائه دهنده کتاب های زبان اصلی می باشد و هیچ گونه کتاب ترجمه شده یا نوشته شده به فارسی را ارائه نمی دهد.
در این کتاب، نویسندگان برخی از چالشهای اصلی و فرصتهای
جدید در تحقیقات علوم و مهندسی را مورد بحث قرار میدهند که
شامل ترکیب رویکردهای محاسباتی و تجربی به عنوان یک استراتژی
امیدوارکننده برای دستیابی به بینشهای جدید در رابطه ترکیب،
ساختار و ویژگی است. ، حتی در مقیاس نانو. از نقطه نظر عملی،
نویسندگان نشان میدهند که پیشرفتهای قابلتوجهی در آیندهنگری
مواد/بیومولکولی از طریق طراحی، از جمله درک اساسی از خواص
فیزیکی و شیمیایی آنها، حیاتی است و بدون شک به ما کمک میکند
تا به سطح فناوری جدیدی در آینده برسیم.
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.
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 γ-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 Ψ Versus Versus φ 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 α as a Strategy to Hinder Metastasis and Angiogenesis Abstract 1 Introduction 2 The Role of the Fibroblast Activation Protein α (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