Atomistic Studies of Structure and Dynamics of Aggregation in Solution PDF Download
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Author: Sebastian Schöttl
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Sebastian Schöttl
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
Author: H. Ohtaki
Publisher: Elsevier
ISBN: 1483291421
Category : Science
Languages : en
Pages : 361
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Book Description
Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria. It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase. The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.
Author: Oscar Matus Rivas
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
"Lyotropic chromonic liquid crystals are an emerging class of mesogenic materials under current intense research and development due to their exceptional phase properties and promising advanced materials and devices’ applications. Although remarkable progress has been achieved in characterizing chromonic phases, a comprehensive understanding of the underlying mechanisms governing their spontaneous self-assembly and aggregation, miscibility capabilities and phase properties is still not entirely understood at the atomistic scale. These challenges arise from the inherent difficulty of characterizing chromonic behaviour at the molecular level with traditional experimental methods. This thesis aims to evaluate and characterize the structural and dynamical properties of relevant pure, blends, and doped chromonic liquid crystal solutions prepared with Disodium Cromoglycate, Sunset Yellow, and Bordeaux dye mesogens using atomistic molecular dynamics simulations. The relationship between equilibrium stacking structure and chromonic molecular architecture is examined, resolved and explained in detail. The formation of structured water around chromonic columnar aggregates via hydrogen bonding interactions and its crucial dynamic role on the aggregation and stability of chromonic mesogens are rigorously investigated. Additionally, molecular mixing affinity rules are determined for binary chromonic blends. Finally, the influence of doping agents, such as NaCl and MgCl2 ionic salts and L-alanine amino acid chiral additive, on the structure and dynamics of chromonic solutions is evaluated. Taken together, the results presented throughout this work provide an in-depth description of the atomistic-level mechanisms controlling the self-assembly and phase properties of lyotropic chromonic liquid crystal solutions, in addition to insights for the development of future experimental and simulation methodologies for expanding chromonics research and applications. These findings represent substantial contributions to the fundamental understanding of chromonic aggregation rules, which are crucial for the fabrication of innovative chromonic functionalities based on the fine-tuning of noncovalent interactions by designing novel custom-made chromonic mesogens"--
Author: Evan Wyn-Jones
Publisher: Elsevier Science & Technology
ISBN:
Category : Science
Languages : en
Pages : 652
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Book Description
Author: Arumugam Manthiram
Publisher: John Wiley & Sons
ISBN: 1574981358
Category : Technology & Engineering
Languages : en
Pages : 275
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Book Description
This new volume covers the latest developments in the field of electrochemistry. It addresses a variety of topics including new materials development, materials synthesis, processing, characterization, property measurements, structure-property relationships, and device performance. A broader view of various electrochemical energy conversion devices make this book a critical read for scientists and engineers working in related fields. Papers from the symposium at the 102nd Annual Meeting of The American Ceramic Society, April 29-May 3, 2000, Missouri and the 103rd Annual Meeting, April 22-25, 2001, Indiana.
Author: Poonam Arora
Publisher: BoD – Books on Demand
ISBN: 1789230683
Category : Science
Languages : en
Pages : 334
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Book Description
The book is devoted to the highly versatile and potential ingredient Cyclodextrin, a family of cyclic oligosaccharides composed of ?-(1,4)-linked glucopyranose subunits. Its molecular complexation phenomena and negligible cytotoxic effects attribute toward its application such as in pharmaceuticals, cosmetics, food, agriculture, textile, separation process, analytical methods, catalysis, environment protection, and diagnostics. Efforts have also been made to concentrate on recent research outcomes along with future prospects of cyclodextrins to attract the interest of scientists from the industry and academia. The contributions of the authors are greatly acknowledged, without which this compilation would not have been possible.
Author: Giovanni Doni
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 0
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Book Description
The exploitation of self-assembling for the development of reliable technological platforms depends on the characterisation of the interactions between molecules. The possibility of tuning these interactions in order to create complex aggregates bearing specific chemical/ physical properties at the macroscopic level, is of crucial importance for the development of nanotechnology. In this framework, atomistic simulations constitute a powerful tool capable of providing fundamental contributions. Following this line, the present work combines three distinct studies carried out on as many molecular systems, where the use of a common set of computational techniques, based on classical potentials and Density Functional Theory (DFT), was addressed to understand the aggregation mechanisms displayed by poly-aromatic gelators, poly-aromatic hydrocarbons and nucleic acids. This thesis is structured as follows. In the first chapter, a review of the main computational techniques used throughout this study is presented. The foundations of Molecular Dynamics (MD) are introduced first, with particular attention to the atomistic classical potentials and the main algorithms used for the integration of the equation of motions, the generation of the correct ensemble and for the solvation energies. An overview of DFT is also presented, completing the overview of the investigation methods adopted. In the second chapter, the results of the research carried out to characterise the interactions between a particular type of poly-aromatic gelators, is presented. In particular, the study focuses on the individuation of a set of binding configurations able to provide a rationale for the sensitivity of gel formation to the enantiopurity of the solution. The third chapter focuses on the work conducted in collaboration with the British Petroleum.
Author: Michael Walter Balk
Publisher:
ISBN:
Category : Molecular spectra
Languages : en
Pages : 214
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Book Description
Author: Weibo Cai
Publisher: BoD – Books on Demand
ISBN: 9535103970
Category : Science
Languages : en
Pages : 488
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Book Description
Proteins are indispensable players in virtually all biological events. The functions of proteins are coordinated through intricate regulatory networks of transient protein-protein interactions (PPIs). To predict and/or study PPIs, a wide variety of techniques have been developed over the last several decades. Many in vitro and in vivo assays have been implemented to explore the mechanism of these ubiquitous interactions. However, despite significant advances in these experimental approaches, many limitations exist such as false-positives/false-negatives, difficulty in obtaining crystal structures of proteins, challenges in the detection of transient PPI, among others. To overcome these limitations, many computational approaches have been developed which are becoming increasingly widely used to facilitate the investigation of PPIs. This book has gathered an ensemble of experts in the field, in 22 chapters, which have been broadly categorized into Computational Approaches, Experimental Approaches, and Others.
Author: Jia Fu
Publisher: BoD – Books on Demand
ISBN: 1838802010
Category : Computers
Languages : en
Pages : 180
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Book Description
Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.
