Modeling Ion Conduction Through Salt Doped Polymers
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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.
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.
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.
Solid State Ionics Materials Devices Procs Of The 7th Asian Conf
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Author : B V R Chowdari
language : en
Publisher: World Scientific
Release Date : 2000-10-27
Solid State Ionics Materials Devices Procs Of The 7th Asian Conf written by B V R Chowdari and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-10-27 with Science categories.
Solid state ionics, being a multidisciplinary area, is expected to grow at a faster rate in the new millennium, prompting the discovery of new materials and devices, as well as helping to optimize the known devices, especially the portable power sources and display systems. The Asian Society for Solid State Ionics (ASSSI) plays a significant role in bringing together researchers from the Asian countries, every two years, to exchange notes and ideas, to foster friendship and collaboration, and to discuss the prospects.The topics covered in this volume are: ion dynamics, theoretical modeling, ion-conducting polymers, gels and ceramics, glasses, crystalline materials including nano-phases, composites, electrode/electrolyte interfaces and novel experimental techniques. Papers on crystalline materials deal with ion conduction in Li, Na, Ag, Tl, F and O-containing compounds. Materials and device aspects have received wide coverage, especially the areas of lithium ion batteries (LIBs) and solid oxide fuel cells (SOFCs).Rechargeable high energy density LIBs, especially those employing immobilized gel or polymer electrolyte, are the favorite portable power sources in the new millennium. As expected, a large number of papers on both cathodes and polymer electrolytes for LIBs were presented at the conference. The papers on fuel cells almost exclusively deal with SOFCs, indicating the great importance being given to this area in Japan and China. A breakthrough in materials and technology of SOFC is expected in the coming decade. This volume will be useful not only to the active researchers in the field but also to youngsters entering the exciting area of solid state ionics.
Solid State Ionics
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Author : B. V. R. Chowdari
language : en
Publisher: World Scientific
Release Date : 2000
Solid State Ionics written by B. V. R. Chowdari and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Technology & Engineering categories.
Solid atate ionics, being a multidisciplinary area, is expected to grow at a faster rate in the new millennium, prompting the discovery of new materials and devices, as well as helping to optimize the known devices, especially the portable power sources and display systems. The Asian Society for Solid State Ionics (ASSSI) plays a significant role in bringing together researchers from the Asian countries, every two years, to exchange notes and ideas, to foster friendship and collaboration, and to discuss the prospects. The topics covered in this volume are: ion dynamics, theoretical modeling, ion-conducting polymers, gels and ceramics, glasses, crystalline materials including nano-phases, composites, electrode/electrolyte interfaces and novel experimental techniques. Papers on crystalline materials deal with ion conduction in Li, Na, Ag, Tl, F and O-containing compounds. Materials and device aspects have received wide coverage, especially the areas of lithium ion batteries (LIBs) and solid oxidefuel cells,(SOFCs). Rechargeable high energy density LIBs, especially those employing immobilized gel or polymer electrolyte, are the favorite portable power sources in the new millennium. As expected, a large number of papers on both cathodes and polymer electrolytes for LIBs were presented at the conference. The papers on fuel cells almost exclusively deal with SOFCs, indicating the great importance being given to this area in Japan and China. A breakthrough in materials and technology of SOFC is expected in the coming decade. This volume will be useful not only to the active researchers in the field but also to youngsters entering the exciting area of solid state ionics.
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.
Reviews In Chemistry
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Author : Omotayo Ademola Arotiba
language : en
Publisher: Frontiers Media SA
Release Date : 2024-01-03
Reviews In Chemistry written by Omotayo Ademola Arotiba and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-03 with Science categories.
Polymer Electrolytes
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Author : Tan Winie
language : en
Publisher: John Wiley & Sons
Release Date : 2020-02-18
Polymer Electrolytes written by Tan Winie and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-18 with Science categories.
A comprehensive overview of the main characterization techniques of polymer electrolytes and their applications in electrochemical devices Polymer Electrolytes is a comprehensive and up-to-date guide to the characterization and applications of polymer electrolytes. The authors ? noted experts on the topic ? discuss the various characterization methods, including impedance spectroscopy and thermal characterization. The authors also provide information on the myriad applications of polymer electrolytes in electrochemical devices, lithium ion batteries, supercapacitors, solar cells and electrochromic windows. Over the past three decades, researchers have been developing new polymer electrolytes and assessed their application potential in electrochemical and electrical power generation, storage, and conversion systems. As a result, many new polymer electrolytes have been found, characterized, and applied in electrochemical and electrical devices. This important book: -Reviews polymer electrolytes, a key component in electrochemical power sources, and thus benefits scientists in both academia and industry -Provides an interdisciplinary resource spanning electrochemistry, physical chemistry, and energy applications -Contains detailed and comprehensive information on characterization and applications of polymer electrolytes Written for materials scientists, physical chemists, solid state chemists, electrochemists, and chemists in industry professions, Polymer Electrolytes is an essential resource that explores the key characterization techniques of polymer electrolytes and reveals how they are applied in electrochemical devices.
Electrode Materials For Energy Storage And Conversion
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Author : Mesfin A. Kebede
language : en
Publisher: CRC Press
Release Date : 2021-11-17
Electrode Materials For Energy Storage And Conversion written by Mesfin A. Kebede and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-11-17 with Science categories.
This book provides a comprehensive overview of the latest developments and materials used in electrochemical energy storage and conversion devices, including lithium-ion batteries, sodium-ion batteries, zinc-ion batteries, supercapacitors and conversion materials for solar and fuel cells. Chapters introduce the technologies behind each material, in addition to the fundamental principles of the devices, and their wider impact and contribution to the field. This book will be an ideal reference for researchers and individuals working in industries based on energy storage and conversion technologies across physics, chemistry and engineering. FEATURES Edited by established authorities, with chapter contributions from subject-area specialists Provides a comprehensive review of the field Up to date with the latest developments and research Editors Dr. Mesfin A. Kebede obtained his PhD in Metallurgical Engineering from Inha University, South Korea. He is now a principal research scientist at Energy Centre of Council for Scientific and Industrial Research (CSIR), South Africa. He was previously an assistant professor in the Department of Applied Physics and Materials Science at Hawassa University, Ethiopia. His extensive research experience covers the use of electrode materials for energy storage and energy conversion. Prof. Fabian I. Ezema is a professor at the University of Nigeria, Nsukka. He obtained his PhD in Physics and Astronomy from University of Nigeria, Nsukka. His research focuses on several areas of materials science with an emphasis on energy applications, specifically electrode materials for energy conversion and storage.
Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs
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Author : Sumit Sharma
language : en
Publisher: Elsevier
Release Date : 2019-08-09
Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs written by Sumit Sharma and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-09 with Technology & Engineering categories.
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems