Download or read book Molecular Dynamics Simulations of Poly vinylidene Fluoride written by Oleksiy Byutner and published by . This book was released on 1999 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulations of Spinodal Assisted Polymer Crystallization written by R. H. Gee and published by . This book was released on 2005 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt: Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF)) polymers are utilized to study chain conformation and ordering prior to crystallization under cooling. While the late stages of polymer crystallization have been studied in great detail, recent theoretical and experimental evidence indicates that there are important phenomena occurring in the early stages of polymer crystallization that are not understood to the same degree. When the polymer melt is quenched from a temperature above the melting temperature to the crystallization temperature, crystallization does not occur instantaneously. This initial interval without crystalline order is characterized as an induction period. It has been thought of as a nucleation period in the classical theories of polymer crystallization, but recent experiments, computer simulations, and theoretical work suggest that the initial period in polymer crystallization is assisted by a spinodal decomposition type mechanism. In this study we have achieved physically realistic length scales to study early stages of polymer ordering, and show that spinodal-assisted ordering prior to crystallization is operative in polar polymers suggesting general applicability of this process.
Download or read book Temperature Dependent Structure and Properties of Crystalline Poly vinylidene Fluoride from Molecular Simulation written by Jeffrey Davis Carbeck and published by . This book was released on 1996 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Molecular Dynamics Investigation of the Structural Characteristics of Amorphous and Annealed Poly Vinylidene Fluoride and Vinylidene Fluoride Trifluoroethylene Copolymers written by and published by . This book was released on 1995 with total page 29 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) computations predict that the percentage of gauche bonds for poly(vinylidene fluoride) PVDF is greater than that for the 50 mol% copolymer with trifluoroethylene, at high temperature and after annealing. PVDF is enriched in gauche conformations on cooling whereas the copolymer acquires more trans conformations. The MD results are consistent with experimental trends that have been observed for these piezoelectric polymers. jg.
Download or read book Investigating Thermomechanical Properties of Polyvinylidene Fluoride aluminum Nanocomposites Through Atomistic Simulations written by Faraz Ahmed Mujahideen Saleem and published by . This book was released on 2018 with total page 60 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) is a method that can be used to discover material properties of polymer composites at the molecular scale that is otherwise difficult to obtain through experimental methods. An MD simulation was developed to capture thermomechanical properties of polyvinylidene fluoride (PVDF) - aluminum (Al) nanoparticles. The validation of the PVDF potential was compared to previous works as well as experimental studies by examining density and thermal expansion of the simulated data. The impact of varying the molecular weight (MW) of PVDF on the density output is also presented. Thermal conductivity (TC) and viscosity measurements were obtained for PVDF and PVDF-Al composites to further understand the physical interactions. Modifications of the potential were discussed to improve TC results. The applications of this work will allow for discovering new thermomechanical interactions and optimizing the processability of metallic-polymer composites through Additive Manufacturing techniques.
Download or read book Molecular Technology Volume 3 written by Hisashi Yamamoto and published by John Wiley & Sons. This book was released on 2019-02-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by foremost leaders in chemical research together with a number of distinguished international authors, this third volume summarizes the most important and promising recent developments in material science in one book. Interdisciplinary and application-oriented, this ready reference focuses on innovative methods, covering new developments in photofunctional materials, polymer chemistry, surface science and more. Of great interest to chemists as well as material scientists alike.
Download or read book Advanced Fluoropolymer Nanocomposites written by Kalim Deshmukh and published by Elsevier. This book was released on 2023-07-26 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Fluoropolymer Nanocomposites: Fabrication, Processing, Characterization and Applications presents a comprehensive review on the fundamental chemistry, physics, biology and engineering of advanced fluoropolymer nanocomposites. Detailed attention is given to the synthesis, processing characterization, properties and applications of fluoropolymer nanocomposites. Morphological, thermal, electrical, mechanical, tribological and viscoelastic properties are also discussed in detail, along with the influence of synthesis methods on the formation of fluoropolymer nanocomposites, including the effect of nanofiller size and shape and the dispersion state of various nanofillers in different fluoropolymer matrices. This book will be a useful reference resource for scientists, engineers and postgraduate students working in the field of polymer science and technology, materials science and engineering, composites and nanocomposites. This resource will help them find solutions to both fundamental and applied problems associated with their research. It will also assist researchers in becoming more acquainted with the field to address key questions within a short time. Covers the range of fluoropolymer nanocomposites and their fabrication, processing, structural, physical, thermal, electrical and mechanical properties Discusses high-performance applications in the electronics, energy, architecture, environmental, biomedical and textile industries Presents the latest information on disposal and recycling, safety considerations, and the environmental and health impact of fluoropolymer nanocomposites
Download or read book Computational Materials Chemistry and Biochemistry From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Download or read book Forcefields for Atomistic Scale Simulations Materials and Applications written by Akarsh Verma and published by Springer Nature. This book was released on 2022-08-19 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
Download or read book Advances in Hydrofluoric Acid Research and Application 2013 Edition written by and published by ScholarlyEditions. This book was released on 2013-06-21 with total page 738 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Hydrofluoric Acid Research and Application: 2013 Edition is a ScholarlyBrief™ that delivers timely, authoritative, comprehensive, and specialized information about ZZZAdditional Research in a concise format. The editors have built Advances in Hydrofluoric Acid Research and Application: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about ZZZAdditional Research in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Advances in Hydrofluoric Acid Research and Application: 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
Download or read book JJAP written by and published by . This book was released on 1996 with total page 1332 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Artur Wymyslowski and published by Springer. This book was released on 2014-11-20 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.
Download or read book Atomistic level Study of Additive Manufacturing Processes and of Polyvinylidene Fluoride Condensed phase Behavior written by Yawei Gao and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation consists of two projects, connected through the use of similar computational techniques. The first project focuses on the molecular level investigation of binder-jetting additive manufacturing (AM). Binder-jetting is a powder-bed-based AM process that stands out due to its low cost. The primary challenge of this AM technology is to achieve fully dense parts. In order to improve a final part's density and achieve desired properties, extensive experiments have been conducted. However, due to the difficulty of studying the underlying mechanisms directly via experiments, the underlying mechanisms of AM technologies are not yet fully understood. The second project concerns the development of a C/H/F ReaxFF force field and its application in studying the condensed phase materials made out of polyvinylidene-fluoride (PVDF) polymer. PVDF is a well-known polymer used in electronic devices. It exhibits outstanding ferroelectricity, pyroelectricity, and piezoelectricity depending on the conformation and spatial arrangements of CH2 and CF2 units. In order to improve the design and fabrication of PVDF-based devices, it is necessary to acquire a better understanding of the relationship between the PVDF properties and molecular structures. With the improving computational capacity, empirical force-field-based molecular dynamics approaches provide an attractive tool to study a complex system at the atomic level. In this dissertation, we employ the ReaxFF reactive force-field-based molecular dynamics (MD) method to study the atomistic level mechanism of binder-jetting of stainless steel powders. ReaxFF-MD simulations are carried out to investigate a series of factors affecting the mechanical and chemical properties of binder-jetting products, including the molecular structure of binder molecules, the sintering temperature, the particle size distributions. The simulation results show that binder molecules contribute to bonding particles during the print and curing stages via a hydrogen-bond network. After sintering, inter-particle necks consolidate the particles. In addition, we find that adding hydroxyl groups in the binder molecules, elevating the sintering temperature, and using bi-modal particle size distribution can improve the mechanical properties. Moreover, increasing the sintering temperature promotes carbon and oxygen diffusion in particles. As a result, the carbon content in cementite and oxygen content in chromia decrease, while the oxygen content in cementite increases. Finally, the austenite of finer particles in the bi-modal particle mixture is more subject to oxidation. The ReaxFF MD simulations of binder-jetting AM provide a nanoscale explanation for the underlying mechanism for the binder-jetting AM technology, which contributes to improving the mechanical and chemical properties of binder-jetted products. Furthermore, this dissertation also discusses the development and validation of a C/H/F ReaxFF force field, which is employed to study the properties of condensed phase PVDF. First, the developed force field is validated against density-functional-theory (DFT) calculations and experimental measurements regarding crystalline phase stability, equations of states, Young's modulus, and polarizability. The C/H/F ReaxFF force field provides an overall excellent agreement with DFT calculations or experimental measurements. Using this developed force field, ReaxFF MD simulations are carried out to study condensed phase transitions induced by electric poling and mechanical deformation. The MD simulations show that electric field magnitude thresholds for the [alpha] [beta] crystalline phase transitions are 5.0 GV/m and 7.5 GV/m in the y-and x-directions, respectively. Besides, the TGTG' chains in the [alpha] crystalline structure transform to the all-trans chains through mechanical deformation. However, the all-trans chains are arranged in an anti-parallel pattern in the stretched structure, resulting in zero net polarity. Finally, the poling electric field threshold can be reduced by combining it with mechanical deformation. The developed C/H/F ReaxFF force field can serve in future studies of PVDF and its copolymers as well as their interactions with other materials.
Download or read book The Proceedings of 2023 4th International Symposium on Insulation and Discharge Computation for Power Equipment IDCOMPU2023 written by Xuzhu Dong and published by Springer Nature. This book was released on 2024-03-28 with total page 731 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book includes original, peer-reviewed research papers from the 2023 4th International Symposium on Insulation and Discharge Computation for Power Equipment (IDCOMPU2023), held in Wuhan, China. The topics covered include but are not limited to: insulation, discharge computations, electric power equipment, and electrical materials. The papers share the latest findings in the field of insulation and discharge computations of electric power equipment, making the book a valuable asset for researchers, engineers, university students, etc.
Download or read book Hollow Fiber Membranes written by Tai-Shung Chung and published by Elsevier. This book was released on 2021-03-16 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hollow Fiber Membranes: Fabrication and Applications focuses on the fabrication and applications of hollow fiber membranes. The book amply discusses the fundamental theories and practical applications of hollow fiber membranes, covering membrane formation mechanisms, hollow fiber spinning techniques, and spinneret design and module fabrication. In addition, novel membrane processes and applications of hollow fiber membranes are introduced. Elaborates membrane formation mechanisms Illustrates novel hollow fiber fabrication techniques and processes Specifies practical spinneret design and module fabrication Reviews hollow fiber membranes spun from specialty polymers Discusses state-of-the-art hollow fiber membrane applications
Download or read book Nanoscale Matter and Principles for Sensing and Labeling Applications written by Dambarudhar Mohanta and published by Springer Nature. This book was released on 2024 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: Zusammenfassung: This book is a compilation of carefully chosen chapters that cover the subjects of nanoscale matter, sensing, and labelling applications. It is aimed primarily at scientists and researchers who are already involved in theme-based research or who are just starting their careers. Despite the diverse nature of the topics covered, which include a range of materials in various forms and uses, the emphasis is primarily on sensing and labelling phenomena. The book begins with materials quantification in nanoscale systems by using an innovative technique like "molecular secondary ion mass spectrometry without calibration standards". Subsequently, the book features an array of materials such as inorganic semiconductor nanoscale particles, carbon dots, rare-earth oxides, polymer nanocomposites, and a few biomaterials, all of which illustrate their functionality and potential for deployment in a wide variety of sensing applications. Although the book delves into the technical aspects of fabrication workouts to some extent, the focus is predominantly on the physical principles, mechanisms, and relevance involved in sensing and labelling applications. The book covers a wide range of topics that leverage the unique properties of nanoscale materials. By carefully selecting appropriate active materials, the authors explore the detection of LPG, hazardous and explosive gases, as well as humidity sensing and hydrogen evolution. It also delves into photo-sensing and persistent photoconductivity by using nanoscale semiconductors, which are used for heavy metal sensing and UV sensing, respectively. The use of metal nanoparticles in various forms is reviewed to address issues related to water contamination, biofilm protection, and food-borne pathogens. The book also discusses surface plasmon resonance, starting with its basic principles and expanding to its relevance in a broader perspective, with a greater focus on applied biosensing. Nanoscale ferrites and magnetic systems are explored with an emphasis on magnetic sensing and actuation. Lastly, the book explores the use of rare-earth-based nanosystems, highlighting persistent luminescence and up/down-converted transitions, which have unprecedented applications in bioimaging and biolabeling. Every effort has been made to strike a balance between the observed phenomena in the emerging areas of sensing applications and suitable theoretical treatments there in.
Download or read book Advances in Computational Methods in Sciences and Engineering 2005 2 vols written by Theodore Simos and published by CRC Press. This book was released on 2022-05-05 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2005), held in Greece, 21 aEURO" 26 October 2005. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
