Quantum Mechanical First Principles Calculations of the Electronic and Magnetic Structure of Fe-Bearing Rock-Forming Silicates

Quantum Mechanical First Principles Calculations of the Electronic and Magnetic Structure of Fe-Bearing Rock-Forming Silicates

Author: Danylo Zherebetskyy

Publisher: Universal-Publishers

Published: 2010

Total Pages: 138

ISBN-13: 1599423162

DOWNLOAD EBOOK

The focus of this thesis is the study of the electronic and magnetic structure of three representative members of Fe-bearing rock-forming silicates, viz. orthoferrosilite (Fe2+2Si2O6), almandine (Fe2+3Al2(SiO4)3) and andradite (Ca3Fe3+2(SiO4)3). These minerals have attracted significant attention due to their abundance in the Earth's crust and mantle, and because crystallised silicates are main components of cosmic dust which is the most abundant raw material in the Universe. For this purpose quantum mechanical first principles electronic structure calculations are performed by the most efficient DFT method in the local spin-density approximation for calculating spectroscopic data: the spin-polarized self consistent charge Xa method. The specific feature and strength of these investigations consist in the theoretical characterization of these complex systems based on experimental results. This means that, on one hand, experimental spectroscopic and crystallographic data are being used to judge the reliability of the calculations, whereas, on the other hand, experimental data are interpreted and explained by the theoretical results. This work comprises seven chapters. After a brief introduction (Chapter 1) Chapter 2 describes the theoretical bases, ideas, approximations and advantages of the SCC- Xa method and basics of the art of cluster construction. Chapter 3 considers physical bases of crystal field theory, absorption, Mossbauer spectroscopy and magnetic interactions, as well as the calculation of spectroscopic data within the frame of the SCC-Xa method. In addition, tetragonally, trigonally and angularly distorted octahedral sites with various degrees of the distortions are calculated and analyzed. The electronic and magnetic structures of orthoferrosilite, almandine and andradite are described in the following chapters. In the case of orthoferrosilite the magnetic interactions between the iron spins within the ribbons and between neighboring ribbons are characterized. Two identical interpenetrating magnetic sublattices of circles of 10 edge-shared dodecahedra are revealed and characterized in almandine. The calculated spin structure explains and solves the controversy in the interpretation of the Mossbauer spectra of almandine below the Neel temperature. For andradite a model of the magnetic structure is proposed based on geometrical considerations and the calculated spin coupling constants for the various interaction pathways. According to this model, the magnetic structure of andradite consists of two frustrated equivalent magnetic sublattices. The spins of the Fe ions within each sublattice are coupled antiferromagnetically. The derived spin pattern explains two sextets in the Mossbauer spectra of andradite below the Neel temperature. Finally, the main results are summarized in Chapter 7.


Cell Biology and Instrumentation

Cell Biology and Instrumentation

Author: Yaroslav Blume

Publisher: IOS Press

Published: 2006

Total Pages: 372

ISBN-13: 1586035746

DOWNLOAD EBOOK

Cellular processes, signaled by UV radiation, contribute to the behavior of plants under various stresses in the environment. This book aims to introduce developments and instrumentation for cell biology, to update our understanding of the effects of UV radiation, and to evaluate how plants use UV signals to protect against damage.


Computational Approaches in Biomedical Nano-Engineering

Computational Approaches in Biomedical Nano-Engineering

Author: Ayesha Sohail

Publisher: John Wiley & Sons

Published: 2019-01-14

Total Pages: 296

ISBN-13: 3527344713

DOWNLOAD EBOOK

This book comprehensively and systematically treats modern understanding of the Nano-Bio-Technology and its therapeutic applications. The contents range from the nanomedicine, imaging, targeted therapeutic applications, experimental results along with modelling approaches. It will provide the readers with fundamentals on computational and modelling aspects of advanced nano-materials and nano-technology specifically in the field of biomedicine, and also provide the readers with inspirations for new development of diagnostic imaging and targeted therapeutic applications.


Practical Aspects of Computational Chemistry III

Practical Aspects of Computational Chemistry III

Author: Jerzy Leszczynski

Publisher: Springer Science & Business

Published: 2014-04-23

Total Pages: 440

ISBN-13: 1489974458

DOWNLOAD EBOOK

Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference “Conference on Current Trends on Computational Chemistry” (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.


Polymeric Nanomedicines

Polymeric Nanomedicines

Author: Marcel Popa

Publisher: Bentham Science Publishers

Published: 2013-05-29

Total Pages: 821

ISBN-13: 1608054845

DOWNLOAD EBOOK

Over the last few decades, numerous nanoparticle platforms have been studied for their use in therapeutic applications. This book deals with the description of the construction of technical systems that combines different functionalities which bring liposomes, polymer-drug conjugates, polymer-protein conjugates, dendrimers, polymeric micelles, polymerosomes and other nanoparticles into the realm of nanotechnology proper, as opposed to traditional pharmacology or supramolecular chemistry. The volume additionally covers topics such as passive and active targeting, the strategies used for drug targeting, and the synthesis and characterization of polymeric nanoparticle platforms. Targeted polymeric nanomedicines have shown exciting results in preclinical studies, demonstrating their potential as therapeutic carriers. Therefore, the development of polymeric nanomedicines as therapeutic agents has generated great enthusiasm both in academia and industry. The book is systematically divided into chapters devoted to a class of polymeric nanomedicines. Each chapter also describes relevant aspects relating to drug design and targeting of polymeric nanomedicines wherever possible. In addition, a series of chapters concerning the contribution of polymeric nanomedicines in the treatment of several categories of diseases including cancer, inflammatory, renal, immunological diseases, and brain disorders is also presented. Key features of this book include: - A comprehensive and cutting-edge overview of polymeric nanomedicines available in a single dedicated volume - Discussions on advances in drug delivery systems for a variety of diseases - more than 2000 references, tables, equations, and drawings Readers, whether beginners or experts, will find in this book, contemporary and relevant information regarding the synthesis, evaluation and applications of polymeric nanomedicines. Supplemented with extensive bibliographic references, tables and figures, this book is an essential and incomparable reference for medicinal chemists, biologists, and medical (oncologic) researchers, as well as for scientists, undergraduate and graduate students in the field of medical bioengineering and polymer nanoscience.


Nanotechnological Approaches in Food Microbiology

Nanotechnological Approaches in Food Microbiology

Author: Sanju Bala Dhull

Publisher: CRC Press

Published: 2020-12-27

Total Pages: 508

ISBN-13: 1000283046

DOWNLOAD EBOOK

Nanotechnology has gained attention in all aspects of modern science, having vital applications in the food chain, storage, quality monitoring, processing, preservation, and packaging. The global population is increasing rapidly, therefore there is a requirement to produce food products in a more proficient, non-toxic, and sustainable way. Food scientists and microbiologists are interested in food safety and quality assurance to produce excellent-quality food free of food pathogens Nanotechnological Approaches in Food Microbiology provides a systematic introduction and comprehensive information about practical approaches and characteristic features related to the significant applications of nanotechnology in food microbiology, including, nano-starch films, nanoemulsions, biogenic nanoparticles, and nanocapsules. The book will explore details about metal nanoparticle synthesis, characterization, mathematical modeling, kinetic studies, and their antimicrobial approaches. Key Features: Includes comprehensive knowledge on metal nanoparticle synthesis, characterization, mathematical modeling, kinetic studies and their antimicrobial approaches Lays out concepts of essential oil nanoemulsion and their potential antimicrobial applications Deals with the latest development in nano-starch composite biofilms containing bioactive constituents to inhibit pathogenic microbes Explores the nanocapsules as potential antimicrobial agents in food. Provides information regarding new biogenic nano-antimicrobials developed for the food safety and quality assurance This book will educate readers on the aspects of nanotechnology in food safety and quality assurance. Nanoemulsions, nanohydrogels, metal nanoparticles, nano-starch films, nanocapsules and nano-antimicrobials are the emerging essentials of nanotechnology that are used to preserve the food at greater extent. This book should be of interest to a large and varied audience of researchers in academia, industry, food processing, preservation, packaging, microbiology and policy regulations.


Drug Delivery Strategies for Poorly Water-Soluble Drugs

Drug Delivery Strategies for Poorly Water-Soluble Drugs

Author: Dionysios Douroumis

Publisher: John Wiley & Sons

Published: 2012-12-19

Total Pages: 543

ISBN-13: 1118444671

DOWNLOAD EBOOK

Many newly proposed drugs suffer from poor water solubility, thus presenting major hurdles in the design of suitable formulations for administration to patients. Consequently, the development of techniques and materials to overcome these hurdles is a major area of research in pharmaceutical companies. Drug Delivery Strategies for Poorly Water-Soluble Drugs provides a comprehensive overview of currently used formulation strategies for hydrophobic drugs, including liposome formulation, cyclodextrin drug carriers, solid lipid nanoparticles, polymeric drug encapsulation delivery systems, self–microemulsifying drug delivery systems, nanocrystals, hydrosol colloidal dispersions, microemulsions, solid dispersions, cosolvent use, dendrimers, polymer- drug conjugates, polymeric micelles, and mesoporous silica nanoparticles. For each approach the book discusses the main instrumentation, operation principles and theoretical background, with a focus on critical formulation features and clinical studies. Finally, the book includes some recent and novel applications, scale-up considerations and regulatory issues. Drug Delivery Strategies for Poorly Water-Soluble Drugs is an essential multidisciplinary guide to this important area of drug formulation for researchers in industry and academia working in drug delivery, polymers and biomaterials.


Nanocarriers for Brain Targeting

Nanocarriers for Brain Targeting

Author: Raj K. Keservani

Publisher: CRC Press

Published: 2019-08-05

Total Pages: 538

ISBN-13: 0429877536

DOWNLOAD EBOOK

This new volume, Nanocarriers for Brain Targeting: Principles and Applications, covers recent research on brain physiology and the development of drug delivery systems. It explores a diverse variety of strategies that can be employed to achieve drug targeting to the brain. The nanocarriers that are discussed include nanoparticles, vesicular carriers, carriers having carbon as a core constituent, dispersed systems, and more. The inherent anatomy and physiology of the brain renders it different from other organs. The past few decades have witnessed significant research on brain ailments in response to a majority of hospitalizations that occur due to age-related central nervous system disorders. The prevalence of diverse diseases such as Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, multiple sclerosis, HIV-dementia, etc., affect about 1.5 billion people globally, which is further anticipated to reach 1.9 billion by the year 2020. Nanocarriers for drug delivery to the brain are seen as one of the answers to this growing problem.


Diamond and Related Nanostructures

Diamond and Related Nanostructures

Author: Mircea Vasile Diudea

Publisher: Springer Science & Business Media

Published: 2013-05-28

Total Pages: 395

ISBN-13: 9400763719

DOWNLOAD EBOOK

Over the past twenty years, the field of carbon structures has been invigorated by the discovery of fullerenes and carbon nanotubes. These nano-structured carbons have attracted a tremendous interest in the fundamental properties of discrete carbon molecules, leading to the discovery of novel complex crystalline and quasi-crystalline materials. As a consequence, a variety of applications have been developed, including technical and bio-medical materials and miniaturized tools. Diamond and Related Nanostructures focuses on the advances in the area of diamond-like carbon nanostructures (hyper-structures built from fullerenes and/or carbon nanotube junctions) and other related carbon nanostructures. Each chapter contributes to the topic from different fields, ranging from theory to synthesis and properties investigation of these new materials. This volume brings together the major findings in the field and provides a source of inspiration and understanding to advanced undergraduates, graduates, and researchers in the fields of Physics, Graph Theory, Crystallography, Computational and Synthetic Chemistry.