This volume elaborates on various corrosion processes in different applications and their prevention strategies. It comprehensively covers the principles of corrosion, engineering issues, methods of corrosion protection and defines corrosion processes and control in select aggressive end industrial environments. The contents especially focus on corrosion issues in nuclear, aerospace, marine, high temperature, bioimplants, automobile, and addresses the application of advanced materials to mitigate them. A special section on corrosion prevention strategies with innovative solutions to resolve corrosion issues in various environments is the highlight of this book. This volume will be a useful guide for those in research, academia and industry, particularly to know state of art in corrosion control and prevention for various practical applications.
Author(s): U. Kamachi Mudali, Toleti Subba Rao, S. Ningshen, Radhakrishna G. Pillai, Rani P. George, T. M. Sridhar
Series: Indian Institute of Metals Series
Publisher: Springer
Year: 2022
Language: English
Pages: 796
City: Singapore
Foreword
Series Editor’s Preface
Preface
Contents
About the Editors
Corrosion Evaluation Techniques
EIS Technique for Corrosion Study and Analysis
1 Introduction
1.1 Electrochemical Impedance Spectroscopy (EIS)
1.2 Graphical Representation of EIS Data
2 Corrosion
2.1 Electrochemical Techniques Used in Corrosion Studies
3 EIS Analysis
3.1 EIS Data Validation
3.2 Mechanistic Analysis
3.3 Circuit Analogy
4 Applications
4.1 Metal Corrosion
4.2 Coatings
5 Prospect
6 Summary and Concluding Remarks
6.1 Advantages
6.2 Limitations
References
Laboratory Test Protocols for Corrosion Testing in Upstream Oil Industry: Some Experiences in Using Gravimetric Methods
1 Introduction
2 Oil and Gas Upstream Production Operations
3 An Overview of Corrosion Tests
3.1 Performance Evaluation of Corrosion Inhibitor
3.2 Test Conditions
3.3 Test Procedure
3.4 Post-test Coupon Washing
3.5 Corrosion Inhibitor Efficiency Calculations
3.6 Secondary Tests
4 Some Specific Case Studies on Performance Evaluation
4.1 Water Injection Systems
4.2 Oil / Gas Line Process Systems
4.3 Packer Fluids
5 Conclusion
References
Corrosion in Nuclear Industry
Nitric Acid Corrosion Issues of Spent Fuel Nuclear Fuel Reprocessing Plants Materials
1 Introduction
2 Corrosion Issues of Austenitic Stainless Steels for Nitric Acid Applications
3 Titanium and Its Alloys for Nitric Acid Service
4 Zirconium and Its Alloys in Nitric Acid Media
5 Corrosion of Oxide Dispersion Strengthened Steels in Nitric Acid Media
6 Amorphous Bulk Metallic Glasses Alloys
7 Tribocorrosion of Reprocessing Materials
8 Summary
References
Limitations of 304L Stainless Steel and Exploring Alternate Materials for Aggressive Nitric Acid Service in Reprocessing Plants
1 Introduction
1.1 General
1.2 Electrochemical Behaviour of Austenitic Stainless Steels
1.3 Limitation of Austenitic SS 304L in Aggressive Nitric Acid
1.4 Use of Alternate Materials
2 Experimental
2.1 Materials
2.2 Microstructural Examination
2.3 Electrochemical Test
2.4 Immersion Test
3 Results and Discussion
3.1 Microstructure
3.2 Electrochemical Experiments
3.3 Corrosion Immersion Test
4 Conclusions
References
Comparative Study on Surface Modification of Titanium for Improving Resistance to Corrosion in Nitric Acid Medium
1 Introduction
2 Ta and Nb Coatings on Ti
3 Oxide Coatings on Ti
4 Conclusions
References
Effect of Metallurgical Variables on the Stress Corrosion Cracking Behavior of AISI-Type 316LN Stainless Steel
1 Introduction
2 Experimental Details
3 Results and Discussion
3.1 Tensile Test
3.2 Pitting Corrosion Results
3.3 Stress Corrosion Cracking Resistance
4 Conclusions
References
Electrochemical Impedance Studies on Corrosion of Stellite#6 in Permanganate-Based Decontamination Formulations
1 Introduction
2 Experimental
3 Results and Discussion
3.1 Surface Characterization
3.2 EIS Measurements at 90 °C as a Function of Time
4 Summary and Conclusions
References
Material Degradation and Ageing Management of Heavy Water Plants
1 Introduction
2 Start of Heavy Water Production Programme in India
3 Development of Heavy Water Technology in India
3.1 Development of H2S-H2O Exchange Bi-thermal Technology
3.2 Development of NH3-H2 Exchange Mono-thermal Technology
4 Ageing Management
4.1 Objective of Ageing Management
4.2 Ageing Management Programme—Methodology
5 Ageing Management Programme (AMP) in HWPs
5.1 Pre-operational Phase
5.2 Operational Phase
6 Protective Film Formation in Sulphide Based HWPs
7 Salvaging of Cracker Components
8 Conclusion
References
Molten Salt Corrosion Behaviour of Graphite Materials
1 Introduction
2 Graphite Materials
3 Applications of Graphite Materials in Nuclear Technology
4 Experimental Procedures Employed for Testing of Graphite Materials in Molten Salts
5 Corrosion of Graphite Materials in Molten Chloride Salts
6 Corrosion of Graphite Materials in Molten Fluoride Salts
7 Corrosion of Graphite Materials in Molten Nitrate Salts
8 Degradation Mechanism of Graphite Materials in Molten Salts
9 Conclusions
References
Structural Materials for Molten Salt Reactors
1 Introduction to Molten Salt Reactors
2 Evolution of Molten Salt as Coolant
3 Fuels of Molten Salt Cooled Reactors
4 Advantages and Challenges of Using Molten Salt as Coolant
5 Structural Materials in MSR
6 Study on Corrosion of Inconel-600 Used in Aircraft Reactor Experiment [15]
7 Development of INOR-8 (Hastelloy-N) for MSR [18]
8 Material Study on Hastelloy-N in In-Pile Loop at ORNL [20]
9 Performance of Hastelloy-N in Molten Salt Reactor Experiment (MSRE) [21]
10 Degradation of Hastelloy-N Under Neutron Irradiation and He Embrittlement [23]
11 Other Corrosion Studies in Molten FLiNaK Salt
12 Degradation of Austenitic Stainless Steel in Molten Fluoride Salts
13 Damages of Material Due to Decay Heat [12]
14 Galvanic Corrosion of Pure Metals in Molten FLiNaK Salt [14]
15 Methods of Purifying Molten FLiNaK Salt
16 Conclusion
References
Electrochemical Corrosion Evaluation of Materials for Use in Chemical Treatment of Radioactive Liquid Effluent
1 Introduction
2 Experimental Details
3 Results and Discussion
3.1 Chemical Treatment Process at CWMF
3.2 Corrosion Studies with Uncoated Stainless Steel—304L (SS)
3.3 Corrosion Studies with Uncoated Mild Steel
3.4 Corrosion Studies with Epoxy Coated Mild Steel
3.5 Corrosion Studies with Scratched and Unscratched Epoxy Coated Mild Steel
4 Conclusions
References
Molten Salt Corrosion and Its Mitigation for Pyrochemical Reprocessing Applications
1 Pyrochemical Reprocessing
2 Molten Salt Corrosion
3 Mechanism of Molten Salt Corrosion
4 Corrosion Behaviour of Structural Materials in LiCl–KCl Eutectic
5 Mitigation of Molten Salt Corrosion
6 Development of Ceramic Coatings for Corrosion Mitigation in Molten Salts
7 Conclusions
References
Environmental Corrosion
Mitigating Environmentally Assisted Cracking in 7xxx Cu Containing Aluminum Alloys
1 Introduction
2 Environmentally Assisted Cracking (EAC) in 7xxx Series Aluminum Alloys
3 Influence of Multi-step Aging Treatments
4 Influence of Retrogression and Re-aging Treatments
5 Influence of Stepped Solution Treatments
6 Influence of Modified Aging Treatments
7 Microstructural Variations and Its Potential Implications on the EAC Behavior
8 Implications of Enriched Cu Content on the EAC Behavior
9 Summary
References
Environmental Effects on Short-Term and Long-Term Failures of Engineering Components
1 Introduction
2 Experimental
3 Long Term Failure
3.1 Microstructural Studies
3.2 Corrosion Studies
4 Short-Term Failure
4.1 Visual Examination
4.2 Microstructural Studies
5 Conclusions
References
Corrosion and Service Life Assessment of Concrete Structures
1 Introduction
2 Corrosion Mechanisms in Concrete Structures
3 Corrosion Assessment Techniques
3.1 Half-Cell Potential (HCP)
3.2 Macrocell Corrosion Current (MCC)
3.3 Linear Polarization Resistance (LPR)
3.4 Electrochemical Impedance Spectroscopy (EIS)
4 Accelerated Chloride Threshold (ACT) Test Methods
4.1 ACT Test Method
4.2 M-ACT Test Method
4.3 Hr-ACT Test Method: For Uncoated Steel Rebars in Highly Resistive Systems
4.4 Cs-ACT Test Method: For Coated Steel Reinforcement
4.5 Ps-ACT and Psd-ACT Test Methods: For Prestressing and Prestressed Steel Systems
5 Service Life Estimation
5.1 Framework and Models
5.2 Nomogram/design Chart for Service Life Estimation
5.3 Mx-Dy Concrete
6 Summary
References
Cement Polymer Anticorrosive Coating on Steel Rebars: A Feasible Solution for Corrosion Prevention in Small Scale Projects
1 Introduction
2 Concrete Constituent Materials, Anticorrosive Coating and Corrosion Inhibitor
3 Experimental Investigation
4 Results and Discussion
5 Conclusions and Recommendations
5.1 Conclusions
5.2 Recommendations
5.3 Guidelines for Usage of CPAC Coated Rebars
References
Corrosion of Special Materials
Advancement in Titanium Aluminide and its High Temperature Oxidation Behaviour
1 Introduction
2 Classifications of TiAl-Based Alloys and Its Mechanical Properties
3 Processing Techniques
4 Oxidation Behaviour of TiAl Alloy
4.1 Effect of Alloying Addition
4.2 Effect of Surface Treatment
5 Conclusion and Future Scope of Research
References
Corrosion Behaviour of Magnesium Alloys and Chemical Conversion Coatings for their Improved Corrosion Resistance
1 Introduction
2 Corrosion Behaviour of Mg Alloys
2.1 Mg–Al Based Alloys
2.2 Mg–RE Based Alloys
3 Effect of Heat Treatment
4 Role of Grain Size
5 Chemical Conversion Coatings
5.1 Chromium Conversion Coating
5.2 Phosphate Conversion Coatings
5.3 Other Conversion Coatings
6 Summary
References
Corrosion in the Development and Airworthiness Certification of Select Al and Mg Aerograde Alloys
1 Introduction
2 Airworthiness Certification
3 Mg Alloys
3.1 Al Containing Mg Alloys (AZ, AM, AE, AS Series)
3.2 Mg-Zr Alloys Based on R.E/Zn/Ag/Th/Y/Li Alloying Additions
3.3 Corrosion Protection in Mg Alloys
4 Al Alloys
4.1 Introduction
4.2 Classification of Aluminium Alloys
4.3 Aerospace Al Alloys
4.4 Aerospace 2XXX Series Al Alloy
4.5 Aerospace 7XXX Series Al Alloy
4.6 Aerospace 6XXX Series Al Alloys
4.7 Corrosion Protection in Al Alloys
5 Summary
References
Corrosion Behavior of Magnesium and Its Alloys and Mitigation by Wet Deposition Methods
1 Introduction
2 Corrosion of Magnesium
3 Corrosion Prevention Strategy: Surface Coating and Modification
3.1 Anodizing
3.2 Sol–Gel Coating
3.3 Chemical Conversion Treatments
3.4 Electrochemical Plating Process
3.5 Electroplating (Electrodeposition) Method
3.6 Electroless Plating
4 Conclusion
References
Corrosion Prevention and Surface Engineering Practices in Auto-Components Industries
1 Introduction
2 Automotive Materials in Pursuit
3 Crashworthiness and Dominance of Steel in Automotive Industry
4 High Strength Steel and Crashworthiness [3]
5 Aluminum and Magnesium in Automotive Applications [3]
6 Operation of Aluminum at Elevated Temperatures
7 Manufacturing Constrains on Lightweighting (Casting)
8 Assembly Constrain—Dissimilar Metal Mating
9 Austempered Ductile Iron (ADI) in Automotive Applications [3]
10 Engineered Automotive Plastics [3]
11 Titanium in Automotive Applications [3]
12 A Brief on “Mass and Cost” Impact in a Vehicle
13 Futuristic Material Options [3]
14 Materials on Exotic Application [3]
15 Introduction
16 Corrosion in Automotive Steel
17 Existing Corrosion Solution in Automotive Industry
18 Corrosion Handling in Supply Chain
19 Heat Treated and Plated Components—Hydrogen Entry into Metals [12]
20 Surface Engineering in Auto-Components
21 Need for Functional Coatings—[11] Tool Coating in Automotive Manufacturing
22 Functional Coatings—Engine and Power Train Components
23 Anodizing Versus [Keronite Process]® (Advanced Plasma Electrolytic Oxidation)
24 Hard Anodization of Forged Aluminum Wheels
25 Vapor Deposition Processes (CVD and PVD)
26 Toyota Diffusion Process©
27 Cost of Corrosion (CoC) and Corrosion Testing Methods and Standardization
28 Summary
References
High-Temperature Oxidation and Hot Corrosion of Thermal Spray Coatings
1 Introduction
2 High-Temperature Oxidation and its Mechanisms
3 Hot Corrosion and its Mechanisms
4 High-Temperature Oxidation of Thermal Spray Coatings
5 Hot Corrosion of Thermal Spray Coatings
6 Summary
References
Biological Fouling, Microbial Corrosion and Biomaterials
A Review on Corrosion, Adhesion, and Anti-Microbial Performance of Epoxy-Based Nanocomposite Coatings
1 Introduction
2 Barrier Performance of Epoxy Nanocomposite Coatings
2.1 Corrosion Resistance of Metal Oxide-Epoxy Nanocomposite Coatings
2.2 Corrosion Resistance of Nanocarbon-Epoxy Nanocomposite Coatings
3 Mechanical Property of Epoxy Coatings
3.1 The Adhesion Strength of Metal Oxide-Epoxy Nanocomposite Coatings
3.2 The Adhesion Strength of Epoxy-Nanocarbon Nanocomposite Coatings
4 Anti-Microbial Performance of Epoxy Coatings
4.1 Organic Additives
4.2 Inorganic Metals/Metal Oxides as Additives/fillers in Epoxy Coating
5 Conclusions
References
Marine Biofouling and Corrosion on Long-Term Behavior of Marine Structures
1 Introduction
2 Marine Structures
3 Biofouling in the Marine Environment
4 Materials Used to Prevent Biofouling in Marine Structures
4.1 Eco-Friendly Anti-Fouling Methods
4.2 Nanomaterials and Composites
5 Case Studies on Biofouling and Corrosion
5.1 Biofouling and Corrosion on Data Buoys
5.2 Case Study 1: Corrosion Observation on Buoy Components
5.3 Case Study 2: Biofouling Coverage and Measures for Sensors
6 Present Need and Future Opportunities
References
Advancements and Modifications to Polydimethylsiloxane Foul Release Antifouling Coatings
1 Introduction
2 Biofouling of Surfaces
3 Antifouling Strategies
3.1 Foul Release System
3.2 Drawbacks of Silicone Foul Release Coatings
3.3 Properties of Foul Release and Antifouling Coatings
3.4 Response of Fouling Organisms on Foul Release Surfaces
4 Evaluation of Antifouling Coatings for Power Plant Cooling Water Systems (CWS)
5 Recent Developments in PDMS Foul Release Coatings
5.1 Nanofillers and Cross Linkers
5.2 Polymer Brushes
5.3 Hydrogel as Antifouling Coatings
5.4 Modification of Surface Chemistry, Zwitterionic and Amphiphilic Polymers
5.5 Hybrid Antifouling Foul Release Coatings
5.6 Slippery Liquid Infused Surfaces
6 Conclusion and Future Directions
References
Non-Conventional Methods for Biofilm and Biocorrosion Control
1 Introduction
2 Biofilms and Biofouling
3 Biofouling Issues in Cooling Water Systems
4 Organisms Involved in Biofouling and Biocorrosion
5 Case Studies
5.1 Microfouling and Biocorrosion in the Condenser Cooling Circuits of Rajasthan Atomic Power Station
5.2 Corrosion Problems in the Service Water System of Fast Breeder Test Reactor
5.3 SRB and Corrosion
6 Biofouling Control Strategies in Cooling Water Systems of Power Reactors
6.1 Chlorination
6.2 Non-Conventional Methods in Biofilm Control
7 Conclusions
References
Graphene Oxide Hybrid Coatings on Implant Alloys for Biomedical Applications
1 Introduction
2 EPD Mechanism
3 Dip Coating Mechanism
4 GO–n-HAP Fabricated on 316L Stainless Steel
5 GO–n-HAP–PEG Fabricated on Ti Alloy
5.1 Substrate Preparation
5.2 Dip Coating Process
6 XRD Analysis
7 FT-IR Analysis
8 Raman Spectra
9 AFM Studies
10 FESEM
11 Corrosion Studies
11.1 Open Circuit Potential (OCP)
11.2 Electrochemical Impedance Spectra
12 Conclusion
References
Bio-Inspired Multifunctional Superhydrophobic Coatings for Corrosion Resistance
1 Introduction
1.1 Bio-Mimicked Surfaces
1.2 Theoretical Models
1.3 Coating Techniques
1.4 Fabrication of Superhydrophobic Surfaces
1.5 Self-Healing SH Coating
1.6 Self-Healing Materials
1.7 Conclusion
1.8 Future Perspective
References
Corrosion Prevention Strategies
Corrosion Protection of Metals by Electrodeposition of Composition Modulated Multilayer Coatings
1 Introduction
2 Multilayer Coatings
2.1 Practical Development of Composition Modulated Multilayer Coatings
2.2 Characterization of Multilayer Coatings
2.3 Effect of Layering on Corrosion Protection
2.4 Practical Applications and Limitations
3 Conclusions
References
Erosion–Corrosion-Resistant Coatings for Seawater Piping Components—A Review
1 Introduction
2 Conventional Materials
3 WC-Based Cermet Coatings
4 Advanced Coatings
5 Conclusion and Future Directions
References
Polymer/Polymer Composite Coatings for the Corrosion Protection of Steel Substrates
1 Introduction
2 Types of Coatings
3 Coating Deposition Techniques
3.1 Physical Vapor Deposition Method
3.2 Chemical Vapor Deposition Method
3.3 Sol–Gel Coating Method
3.4 Thermal Spray Coating
3.5 Electrodeposition Coating
4 Polymer/Polymer Composite Materials for Coating Application
5 Summary and Conclusions
References
Anti-Corrosion Studies of Polyindole and Copper Oxide–Polyindole Composites Prepared from Water–Methanol Binary Solvents in Highly Acidic and Saline Environments
1 Introduction
2 Experimental Section
2.1 Chemicals and Electrode Pretreatment
2.2 Electrochemical Measurements
2.3 Electrochemical Synthesis of PIn and Cu2O–PIn-modified SS Electrodes
2.4 Corrosion Studies
2.5 Morphological and Spectroscopic Characterization
3 Results and Discussion
3.1 Nucleation and Growth Mechanism of PIn on SS and Cu2O on PIn/SS Electrodes
3.2 MALDI-TOF Studies
3.3 FTIR Studies
3.4 XRD Studies
3.5 SEM Studies
3.6 Corrosion Studies
4 Conclusions
References
Corrosion Protection of Metals/Alloys Through Multifunctional Sol–Gel Nanocomposite Coatings
1 Introduction
2 Barrier Coatings with Self-Healing and Superhydrophobic Property
2.1 Corrosion Protection Coatings on Mg Alloys
2.2 Corrosion Protection Coatings on Al Alloys
2.3 Corrosion Protection Coatings on Steels
2.4 Superhydrophobic Corrosion-Resistant Coatings on Mg/Al Alloys, Steel, and Titanium
3 Anodization and Sol–Gel Duplex Coatings
4 Summary
References
Self-Healing Coatings for Active Corrosion Protection: The Concept, Design, Evaluation and Challenges
1 Introduction
2 The Concept of Self-Healing Coatings for Corrosion Protection
3 Design of Self-Healing Coatings for Active Corrosion Protection
3.1 Encapsulation of Active Agents into the Micro/Nanocontainers
3.2 Releasing of Inhibitors from the Nanocontainers
3.3 Incorporation of Inhibitor-Loaded Nanocontainers into Coatings
4 Self-Healing Anticorrosion Coating Using Micro/Nanocontainers Loaded with Corrosion Inhibitors
5 Self-Healing Anticorrosion Coating Using Micro/Nano Encapsulated Extrinsic Polymerizable Healing Agents
6 Evaluation of Active Corrosion Protection Based on Self-Healing Ability
7 Limitations of Self-Healing Coatings
8 Summary and Scope for Future Works
References
Corrosion Protection of 316L SS Bipolar Plates in Proton-Exchange Membrane Fuel Cells: A Polyparaphenylenediamine Conducting Polymer Approach
1 Introduction
1.1 Fuel Cells
1.2 Proton-Exchange Membrane Fuel Cell
1.3 Bipolar Plates
1.4 Problems of Bipolar Plates and Their Solutions
2 Materials and Methods
2.1 Electropolymerization
2.2 Material
2.3 Preparation of Specimens
3 Results and Discussion
3.1 Electropolymerization of p-Phenylenediamine by Cyclic Voltammetry
3.2 ATR-IR Spectroscopic Studies of PpPD-Coated Substrates
3.3 Laser Raman Spectroscopic Studies
3.4 Open-Circuit Potential Measurement of PpPD-Coated Substrates
3.5 EIS Studies of PpPD-Coated Substrates
3.6 Potentiodynamic Polarization Studies of PpPD-Coated Substrates
3.7 SEM Analysis of PpPD-Coated Substrates
3.8 SEM Analysis of PpPD-Coated Substrates After Polarization
3.9 Mechanical Characterization
4 Conclusions
References
Assessment of Corrosion Protection Behavior of Composite Coatings Developed Through Electro and Electroless Approach—A Review
1 Introduction
1.1 Preamble
1.2 Synopsis
2 Fundamental Aspects of Dual Plating
3 Reducing Agent
3.1 Types of Reducing Agent
4 Stabilizing Agent
5 Complexing Agent
6 Accelerator
7 pH
8 Temperature
9 Electro Nickel Plating
10 Current Density
11 Electroless Nickel Plating-Alloy/Composite/Nanocoating
11.1 Alloy Coating
12 Composite
13 Speciality Coatings
14 Physical Properties: Structure, Electrical, Adhesion Properties
15 Applications and Future Trends
16 Conclusion
References
An Overview of Plasma-Sprayed Thermal Barrier Coating Activities in India
1 Introduction
1.1 Applications of TBCs
1.2 Architecture of TBC and Materials Used for TBC
1.3 Testing and Evaluation of TBCs
1.4 Scopus Analysis of Plasma-Sprayed Thermal Barrier Coatings in India
2 APS Based TBC Activities in India
2.1 Diesel Engines
2.2 Gas Turbines
2.3 Nuclear Reactors
2.4 Gun Barrel
3 Conclusions
References
A Holistic Approach on Export Supply Chain Corrosion Protection of Auto-Components
1 Introduction
2 Challenges Faced by the Auto-Component Industry
3 A Better Approach
4 Rust Preventive Design for Different Material Type
5 Testing and Validation
6 Conclusion
References
Electrophoretically Deposited Al2O3-siloxane Nanocomposite Coating Stable up to 750 °C on Mild Steel for Improved Corrosion Resistance
1 Introduction
2 Experimental
2.1 Materials
2.2 Substrate Preparation
2.3 Preparation of Composite Coating
2.4 Characterization
2.5 Electrochemical Properties and Stability of Suspension
3 Results and Discussion
3.1 Particle Size and Electrokinetic Properties of Al2O3 Suspension
3.2 Coating Microstructure
3.3 Coating Adhesion
3.4 Electrochemical Measurement and Corrosion Resistance Properties of Coating
3.5 Wettability Characteristics of Coatings
3.6 FTIR Spectroscopic Analysis
3.7 Microstructural Changes After Electrochemical Test
4 Conclusions
References
Recent Trends in the Development of Corrosion Inhibitors
1 Introduction
2 Application of Environmentally Benign Methods in Corrosion Inhibition
2.1 The Use of Green Chemistry Metrics
2.2 Multicomponent Reactions
2.3 Use of Green Techniques
3 Novel Efficient Corrosion Inhibitors
3.1 Ionic Liquids
3.2 Chemically Modified Chitosan
3.3 Functionalized Graphene Oxide
3.4 Expired Drugs
4 Computational Techniques
4.1 pKa Analysis
4.2 Density Functional Theory-Based Quantum Chemical Descriptors
4.3 Atomistic Simulation Studies
References