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Title Emerging materials and environment / Manoj Shukla, Elizabeth Ferguson, Jerzy Leszczynski, editors
Published Cham, Switzerland : Springer, [2024]

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Description 1 online resource (xi, 324 pages) : illustrations
Series Challenges and advances in computational chemistry and physics ; volume 37
Challenges and advances in computational chemistry and physics ; 37.
Contents Intro -- 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
Summary 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
Notes Includes index
3.6 Future Direction and Conclusion
Online resource; title from PDF title page (SpringerLink, viewed October 24, 2023)
Subject Materials science.
Materials science -- Research
Materials science
Materials science -- Research
Form Electronic book
Author Shukla, Manoj K., editor.
Ferguson, Elizabeth, editor
Leszczynski, Jerzy, editor
ISBN 9783031394706
3031394704