Emerging Materials and Environment (Challenges and Advances in Computational Chemistry and Physics, 37)

✍ Scribed by Manoj Shukla (editor), Elizabeth Ferguson (editor), Jerzy Leszczynski (editor)

• Publisher: Springer
• Year: 2023
• Tongue: English
• Leaves: 331
• Category: Library

✦ Synopsis

This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the environment. With increasing populations, there is a growing pressure on resources and the environment to provide food, water, and energy. Innovative materials and novel technologies, such as nanocomposite and multifunctional materials, additive manufacturing, and remediation technologies, are constantly being developed to meet these demands. As technologies mature some potentially harmful materials will find their way into the environment. Depending on their environmental persistence, such as “forever chemicals” per- and polyfluoroalkyl substances (PFAS), some of the emerging materials may become a major environmental challenge. This book covers a broad spectrum of topics related to the recent advances and future directions in emerging materials research, molecular simulations, machine learning and QSAR approaches for environmental contaminants, advanced materials for water purification, remediation technologies of PFAS, and life-cycle assessment of materials. It offers an invaluable resource for postgraduate students and researchers in academia, industry, and different laboratories interested in the field.

✦ Table of Contents

Preface
Contents
Contributors
1 Emerging Materials and Environment: A Brief Introduction
1.1 Introduction
1.2 The Many Facets of Three-Dimensional Printing
1.2.1 3D Printing: Applications and Methods
1.2.2 Advantages and Disadvantages of 3DP
1.2.3 Fused Deposition Modeling (FDM)
1.2.4 Emission Studies
1.2.5 Health Effects of 3DP
1.2.6 Filament Recycling
1.3 Release of Nanoparticles from Nanocomposites
1.3.1 Release of Reinforcement by Machining
1.3.2 Release of Reinforcement by Weathering
1.3.3 Release Due to Disposal
1.3.4 Release Due to Solvents
1.3.5 Other Important Nanoparticles of Note
1.4 Biomaterials and Environmental Release
1.4.1 Bioceramics
1.4.2 Metals
1.4.3 Synthetic Polymers
1.4.4 Hydrogels
1.4.5 Biopolymers
1.4.6 Polysaccharide Biomaterials
1.5 Cellulosic Materials and the Environment
1.5.1 CNM Production and Associated Environmental Impacts
1.5.2 Biological Concerns of CNMs
1.6 Volatile Organic Compounds: Daily, Hazardous Exposures
1.6.1 Volatile Organic Compounds
1.6.2 Harmful Impact of Automobiles Usage
1.6.3 Electronic Waste Disposal
1.7 Fate and Lifecycle of Antibiotics
1.8 A Brief Comment on Microplastics
1.9 Concluding Remarks
References
2 A Generalized Force-Modified Potential Energy Surface (G-FMPES) for Mechanochemical Simulations
2.1 Introduction
2.2 Methods
2.2.1 The Generalized Force-Modified Potential Energy Surface (G-FMPES)
2.2.2 Curvature of the G-FMPES
2.2.3 Pseudo-Hydrostatic Pressure
2.2.4 Transition Rates on the G-FMPES
2.3 Applications
2.3.1 Rotational Barrier in Ethane
2.3.2 Conformational Transformations in RDX
2.3.3 Decomposition Mechanism of RDX
2.3.4 A Diels-Alder Reaction
2.4 Conclusions
Appendix 1: Proof that the external force field is conservative
Appendix 2: The NEB method on a G-FMPES
References
3 Chemometric Modeling of Emerging Materials for the Removal of Environmental Pollutants
3.1 Environmental Pollutants
3.1.1 Pharmaceuticals
3.1.2 Personal Care Products (PCPs)
3.1.3 Agrochemicals
3.1.4 Household Waste
3.1.5 Industrial Waste
3.1.6 Hospital Waste
3.2 Emerging Material Concerning the Removal of EPs
3.2.1 Carbon Nanotube (CNT)
3.2.2 Magnetic Nanoparticles (MNPs)
3.2.3 Polyamide Nanofilters
3.2.4 Clay Polycations
3.2.5 Activated Carbon and Biochar
3.2.6 Ionic Liquids (ILs)
3.3 Chemometric Modeling and Machine Learning Techniques
3.4 Why Are Chemometric Modeling and ML Models Required?
3.5 Predictive in Silico Models on the Adsorption of Organic Pollutants by EMs
3.5.1 Modeling of EP’s Adsorption by CNT
3.5.2 Modeling of EP’s Adsorption by Clay Polyelectrolyte Nanocomposites (CPN)
3.5.3 Modeling of EP’s Adsorption by Polyamide Nanofiltration
3.5.4 Modeling of EP’s Adsorption by Activated Carbons and Biochar
3.6 Future Direction and Conclusion
References
4 How Environmental Chemicals of Concern Emerge: ILs and HNTs
4.1 Introduction
4.2 Ionic Liquids (ILs)
4.2.1 IL Overview
4.2.2 How Do ILs Become ECCs?
4.2.3 Examples of Use of ILs
4.2.4 Biorefinery and Green Chemistry
4.2.5 Medicine
4.3 Halloysite Nanotubes (HNT)
4.3.1 How Do HNTs Become ECC?
4.3.2 Environmental Applications
4.3.3 Chemistry
4.3.4 Examples of Applications
4.3.5 Medicine
4.3.6 HNTs and ILs as ECCs
4.4 Conclusions
References
5 New Frontiers for Heterostructured Nanocomposites with Interfacial Functionalities Synthesized via Laser Ablation Synthesis in Solution (LASiS)
5.1 Introduction
5.2 Laser Ablation Synthesis in Solution (LASiS): An Overview
5.2.1 Chemical Reaction-Interfaced LASiS: Laser Ablation Synthesis in Solution—Galvanic Replacement Reaction (LASiS-GRR)
5.2.2 Experimental Setup for LASiS/LASiS-GRR Processes
5.3 Synthesis of HNCs with Engineered Interfacial Functionalities via LASiS/LASiS-GRR
5.3.1 Graphitic (C) Shell Coated Al Nanoparticles as Energetic Nanomaterials
5.3.2 PtCo/CoOx NCs as Bi-Functional ORR/OER Electrocatalystic Nanomaterials
5.4 Conclusion
References
6 Recent Mechanistic Insights into Some Enzyme Mimetic Functions of Ceria
6.1 Introduction
6.2 Ceria as Phosphatase Mimic
6.2.1 Biological Phosphatases
6.2.2 Experimental Evidence for Ceria as Phosphatase Mimic
6.2.3 Proposed Mechanism from Theory
6.2.4 Adsorption of Generalized Ester Compounds on Ceria
6.3 Ceria as Superoxide Dismutase, Catalase Mimic
6.3.1 Nature of Superoxide Dismutase, Catalase
6.3.2 Experimental Evidence for Ceria as SOD, Catalase Mimics
6.3.3 Mechanistic Insight for Ceria as SOD, Catalase Mimic
6.4 Challenges and Outlook
References
7 Emerging 2D Materials-Based Nanoarchitecture for Water Purification
7.1 Introduction
7.2 Using 2D Graphene, 2D-GO- and GO-Based Heterostructures for Water Purification
7.3 Using 2D-TMD for Water Purification
7.4 Using 2D-MXene for Water Purification
7.5 Summary and Outlooks
References
8 Emergent Materials and Processes for Efficient Environmental Per- and Polyfluoroalkyl Substances Containment
8.1 Introduction
8.1.1 Capture and/or Concentration of PFASs via Filtration Facilitated by Adsorption and/or Ion Exchange
8.1.2 Processes for the Degradation of PFASs
8.1.3 Catalytic Systems for Degrading PFASs
8.1.4 Nanomaterials-Based
8.1.5 Polymer-Based
8.1.6 Sonochemical/Microwave
8.1.7 Sub-/Supercritical Fluids (Water)-Based Degradation
8.1.8 Plasma Treatment of PFAS Degradation and Removal
8.1.9 Photocatalysis for PFAS Degradation
8.1.10 Ball Milling
8.1.11 Biodegradation
8.2 Conclusions
References
9 Life Cycle Considerations for Per- And Polyfluoroalkyl Substances (PFASs) and the Evolution of Society's Perspective on Their Usage
9.1 Introduction
9.2 PFAS Scope and Naming
9.3 Discoveries Leading to PFAS Synthesis
9.4 Commercial PFAS Production
9.5 Structure and Properties
9.5.1 PFAS Surfactants
9.6 PFAS Applications
9.6.1 Perfluoroalkanes
9.6.2 PFAS Surfactants
9.6.3 Perfluoropolyethers
9.6.4 PFAS Plastics
9.7 Regulatory Environment
9.8 PFASs in the Environment and Biota
9.8.1 Environmental Release
9.8.2 Environmental Transport and Inventory
9.8.3 Uptake by Plants and Animals
9.8.4 Epidemiology
9.9 Preventing PFAS Contamination and Remediating Contaminated Matrices
9.9.1 PFAS Removal Fom Water
9.9.2 PFAS Destruction
9.9.3 Remediation Specific to Solid Matrices
9.10 Future Outlook
References
Index