Ionic Solvation And Dielectric Screening In Salt Doped Block Polymers
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Ionic Solvation And Dielectric Screening In Salt Doped Block Polymers
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Author : Kevin Jia-Yu Hou
language : en
Publisher:
Release Date : 2020
Ionic Solvation And Dielectric Screening In Salt Doped Block Polymers written by Kevin Jia-Yu Hou and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with categories.
Salt-doped block polymers are materials with promising applications as electrolytes in lithium batteries. These plastics self-assemble into ordered microstructures which exhibit both necessary mechanical strength and desirable ionic conductivity. It is well known that salt-doping changes the morphological behavior of block polymers. Variations in the self-assembled morphologies of these materials are extensively documented, but remain poorly understood. This is largely due to the challenges of modeling electrostatic interactions in heterogeneous media with low average permittivity. I seek to address these challenges using a multi-scale approach to study ionic solvation and dielectric screening in salt-doped block polymers. Self-consistent field theory (SCFT) is the standard theoretical tool for investigating the morphological behavior of neutral block polymers. I have extended the SCFT framework to salt-doped polymers by explicitly modeling salts as fully mobile ions immersed in the heterogeneous polymeric medium. This model accounts for dielectric heterogeneity, ionic solvation using the Born model, and two-body electrostatic interactions at the Poisson-Boltzmann level. Dielectric permittivity is coupled to the polymer density fields of self-assembled structures, which are constrained by space group symmetry. To efficiently resolve the electrostatic potential in the resulting heterogeneous medium, I have implemented a symmetry-adaptive algorithm which exploits the symmetry of self-assembled structures. This model and algorithm have been incorporated into a software package, iPSCF (ionic polymer self-consistent field theory), which enables efficient free energy calculations for self-assembled morphologies, and the generation of full phase diagrams for salt-doped block polymers. This model identifies two distinct thermodynamic regimes in salt-doped block polymers: an `entropic' regime where the addition of salts destabilizes ordering, and a `solvation' regime where the addition of salts enhances ordering and promotes self-assembly. These regimes are governed by the relative magnitudes of ion translational entropy and solvation free energy. To validate this theory, I have conducted an extensive comparison with compiled experimental data for polystyrene-block-polyethylene oxide (PS-b-PEO) doped with lithium salts, using only a single free parameter which defines the magnitude of the ionic solvation energy. This comparison confirms that ionic solvation is the principal driver of thermodynamics in these systems, but suggests that the solvation free energy prescribed by the Born model is too strong. Two complementary effects which may explain this discrepancy have been identified. The first is the neglect of composition fluctuations in polymer field theory. Fluctuations stabilize the disordered phase, and are expected to weaken the degree of ordering induced by ion solvation. The second is the neglect of molecular-scale solvation structure in the Born model. To further investigate this second effect, I have developed polarizable atomistic simulations to elucidate dielectric mixing rules and resolve the solvation structure in salt-doped block polymers. Altogether, this work establishes a foundation for future studies of ionic polymers which bridges the atomistic and mesoscopic (~10 nm) length scales.
Modeling Ion Conduction Through Salt Doped Polymers
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Author : Kuan-Hsuan Shen
language : en
Publisher:
Release Date : 2020
Modeling Ion Conduction Through Salt Doped Polymers written by Kuan-Hsuan Shen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Molecular dynamics categories.
Solid polymer electrolytes are attractive for use in batteries due to their ease of fabrication, electrochemical stability, and mechanical robustness. However, their low ion conductivity leads to insufficiently low charge/discharge rates for many applications. Our research employs coarse-grained molecular dynamics (MD) simulations to understand ion transport in both salt-doped homopolymers and block copolymers under different conditions, to aid the design of future materials with improved conduction.
The Equilibrium Theory Of Inhomogeneous Polymers
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Author : Glenn Fredrickson
language : en
Publisher: OUP Oxford
Release Date : 2005-12-01
The Equilibrium Theory Of Inhomogeneous Polymers written by Glenn Fredrickson and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-12-01 with Technology & Engineering categories.
The Equilibrium Theory of Inhomogeneous Polymers provides an introduction to the field-theoretic methods and computer simulation techniques that are used in the design of structured polymeric fluids. By such methods, the principles that dictate equilibrium self-assembly in systems ranging from block and graft copolymers, to polyelectrolytes, liquid crystalline polymers, and polymer nanocomposites can be established. Building on an introductory discussion of single-polymer statistical mechanics, the book provides a detailed treatment of analytical and numerical techniques for addressing the conformational properties of polymers subjected to spatially-varying potential fields. This problem is shown to be central to the field-theoretic description of interacting polymeric fluids, and models for a number of important polymer systems are elaborated. Chapter 5 serves to unify and expound the topic of self-consistent field theory, which is a collection of analytical and numerical techniques for obtaining solutions of polymer field theory models in the mean-field approximation. The concluding Chapter 6 provides a discussion of analytical methods for going beyond the mean-field approximation and an introduction to the exciting new field of field-theoretic polymer simulations - the direct numerical simulation of polymer field theory models. No other book brings together in such a detailed and instructive fashion the theoretical and numerical tools for investigating the equilibrium structure and thermodynamics of meso-structured polymer formulations, including those relevant to soft material nanotechnologies, personal care products, and multiphase plastic materials.
Ionic Solvation
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Author : Gennadiĭ Alekseevich Krestov
language : en
Publisher: Prentice Hall
Release Date : 1994
Ionic Solvation written by Gennadiĭ Alekseevich Krestov and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Science categories.
This comprehensive, widely-read anthology presents cogent and provocativearticles from differing political perspectives on major issues in post-World WarII America. The fourth edition is considerably expanded to include newselections on the AIDS epidemic, gay rights, the women's movement, and theClinton-Gore administration. In addition to articles by leading historians theeditors have chosen first-person accounts by participants in each of the issuesunder discussion, from Martin Luther King, Jr.'s "Letter from the BirminghamJail" to Al Gore's speech on environmentalism. With lively introductions to eachsection providing a context for the articles, this book helps students makesense of the tumultuous world of our time.
Polymerized Ionic Liquids
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Author : Ali Eftekhari
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-09-18
Polymerized Ionic Liquids written by Ali Eftekhari and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-09-18 with Addition polymerization categories.
The applications of ionic liquids can be enormously expanded by arranging the organic ions in the form a polymer architecture. Polymerized ionic liquids (PILs), also known as poly(ionic liquid)s or polymeric ionic liquids, provide almost all features of ionic polymers plus a rare versatility in design. Written by leading authors, the present book provides a comprehensive overview of this exciting area, discussing various aspects of PILs and their applications as smart materials. The book will appeal to a broad readership including students and researchers from materials science, polymer science, chemistry, and physics.
Future Lithium Ion Batteries
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Author : Ali Eftekhari
language : en
Publisher: Royal Society of Chemistry
Release Date : 2019-03-14
Future Lithium Ion Batteries written by Ali Eftekhari and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-14 with Science categories.
Lithium-ion batteries are an established technology with recent large-scale batteries finding emerging markets for electric vehicles and household energy storage. Battery research during the past two decades has focussed on practical improvements to available batteries, such as cell design to enhance energy density, which are currently nearing their maximum potential. We must now consider alternative avenues of research in pursuit of a new breakthrough in this technology. This book collects authoritative perspectives from leading researchers to project the emerging opportunities in the field of lithium-ion batteries. Covering topics including anode and cathode materials, electrolytes, emerging markets and the challenges and opportunities of lithium-ion battery supply, it will provide researchers with cutting-edge leads to advance the next generation of materials. Edited by a pioneer in the field, and with contributions from experts from across the globe, this book will be of use to graduate students and researchers in academia and industry interested in lithium-ion batteries and energy storage.
Iontronics
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Author : Janelle Leger
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Iontronics written by Janelle Leger and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
With contributions from a community of experts, the book focuses on the use of ionic functions to define the principle of operation in polymer devices. It begins by reviewing the scientific understanding and important scientific discoveries made on the electrochemistry of conjugated polymers. It examines the known effects of ion incorporation, including the theory and modulation of electrochemistry in polymer films, and it explores the coupling of electronic and ionic transport in polymer films.
Ion Containing Polymers
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Author : A. Eisenberg
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Ion Containing Polymers written by A. Eisenberg and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Ion-Containing Polymers: Physical Properties and Structure is Volume 2 of the series Polymer Physics. This book aims to fill in the gap in literature regarding the physical aspects of ion-containing polymers. A total of five chapters comprise this book. The Introduction (Chapter 1) generally deals with the application of ion-containing polymers, general classification, and the available works regarding the subject. Chapter 2 establishes the concepts of supermolecular structure and glass transitions in terms of the effects of ionic forces in polymers. These chapters provide the context in the discussion of viscoelastic properties of homopolymers and copolymers in Chapters 3 and 4. Finally, Chapter 5 tackles the configuration-dependent properties of ion-containing polymers. This volume will be of particular help to students in the field of physics and chemistry.
Broadband Dielectric Spectroscopy
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Author : Friedrich Kremer
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Broadband Dielectric Spectroscopy written by Friedrich Kremer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Technology & Engineering categories.
Both an introductory course to broadband dielectric spectroscopy and a monograph describing recent dielectric contributions to current topics, this book is the first to cover the topic and has been hotly awaited by the scientific community.
Anion Receptor Chemistry
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Author : Jonathan L Sessler
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Anion Receptor Chemistry written by Jonathan L Sessler and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
Anion recognition plays a critical role in a range of biological processes, and a variety of receptors and carriers can be found throughout the natural world. Chemists working in the area of supramolecular chemistry have created a range of anion receptors, drawing inspiration from nature as well as their own inventive processes. This book traces the origins of anion recognition chemistry as a unique sub-field in supramolecular chemistry while illustrating the basic approaches currently being used to effect receptor design. The combination of biological overview and summary of current synthetic approaches provides a coverage that is both comprehensive and comprehensible. First, the authors detail the key design motifs that have been used to generate synthetic receptors and which are likely to provide the basis for further developments. They also highlight briefly some of the features that are present in naturally occurring anion recognition and transport systems and summarise the applications of anion recognition chemistry. Providing as it does a detailed review for practitioners in the field and a concise introduction to the topic for newcomers, Anion Receptor Chemistry reflects the current state of the art. Fully referenced and illustrated in colour, it is a welcome addition to the literature.