Computational Pharmaceutics

Computational Pharmaceutics

Author: Defang Ouyang

Publisher: John Wiley & Sons

Published: 2015-07-20

Total Pages: 350

ISBN-13: 1118573994

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Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.


Na-ion Batteries

Na-ion Batteries

Author:

Publisher: John Wiley & Sons

Published: 2021-05-11

Total Pages: 386

ISBN-13: 1789450136

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This book covers both the fundamental and applied aspects of advanced Na-ion batteries (NIB) which have proven to be a potential challenger to Li-ion batteries. Both the chemistry and design of positive and negative electrode materials are examined. In NIB, the electrolyte is also a crucial part of the batteries and the recent research, showing a possible alternative to classical electrolytes – with the development of ionic liquid-based electrolytes – is also explored. Cycling performance in NIB is also strongly associated with the quality of the electrode-electrolyte interface, where electrolyte degradation takes place; thus, Na-ion Batteries details the recent achievements in furthering knowledge of this interface. Finally, as the ultimate goal is commercialization of this new electrical storage technology, the last chapters are dedicated to the industrial point of view, given by two startup companies, who developed two different NIB chemistries for complementary applications and markets.


Ionic Liquid Crystals

Ionic Liquid Crystals

Author: Giacomo Saielli

Publisher: MDPI

Published: 2019-06-24

Total Pages: 108

ISBN-13: 3039210866

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In this book we have collected a series of state-of-the art papers written by specialists in the field of ionic liquid crystals (ILCs) to address key questions concerning the synthesis, properties, and applications of ILCs. New compounds exhibiting ionic liquid crystalline phases are presented, both of calamitic as well as discotic type. Their dynamic and structural properties have been investigated with a series of experimental techniques including differential scanning calorimetry, polarized optical spectroscopy, X-ray scattering, and nuclear magnetic resonance, impedance spectroscopy to mention but a few. Moreover, computer simulations using both fully atomistic and highly coarse-grained force fields have been presented, offering an invaluable microscopic view of the structure and dynamics of these fascinating materials.


Nonequilibrium Molecular Dynamics

Nonequilibrium Molecular Dynamics

Author: Billy D. Todd

Publisher: Cambridge University Press

Published: 2017-03-10

Total Pages: 371

ISBN-13: 0521190096

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This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.


Adsorption and Diffusion

Adsorption and Diffusion

Author: Hellmut G. Karge

Publisher: Springer Science & Business Media

Published: 2008-06-17

Total Pages: 411

ISBN-13: 3540739661

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"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.


Structures and Interactions of Ionic Liquids

Structures and Interactions of Ionic Liquids

Author: Suojiang Zhang

Publisher: Springer

Published: 2013-12-20

Total Pages: 201

ISBN-13: 3642386199

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Structures, Bonding and Hydrogen Bonds, by Kun Dong, Qian Wang, Xingmei Lu, Suojiang Zhang Aggregation in System of Ionic Liquids, by Jianji Wang, Huiyong Wang Dissolution of Biomass Using Ionic Liquids, by Hui Wang, Gabriela Gurau, Robin D. Rogers Effect of the Structures of Ionic Liquids on Their Physical-Chemical Properties, by Yu-Feng Hu, Xiao-Ming Peng Microstructure study of Ionic liquids by spectroscopy, by Haoran Li Structures and Thermodynamic Properties of Ionic Liquids, by Tiancheng Mu, Buxing Han


Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author: Jia Fu

Publisher: BoD – Books on Demand

Published: 2019-05-10

Total Pages: 180

ISBN-13: 1838802010

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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.


Molten Salts and Ionic Liquids

Molten Salts and Ionic Liquids

Author: Marcelle Gaune-Escard

Publisher: John Wiley & Sons

Published: 2012-07-06

Total Pages: 466

ISBN-13: 0470947764

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For many years, the related fields of molten salts and ionic liquids have drifted apart, to their mutual detriment. Both molten salts and ionic liquids are liquid salts containing only ions - all that is different is the temperature! Both fields involve the study of Coulombic fluids for academic and industrial purposes; both employ the same principles; both require skilled practitioners; both speak the same language; all then that is truly different is their semantics, and how superficial is that? The editors of this book, recognising that there was so much knowledge, both empirical and theoretical, which can be passed from the molten salt community to the ionic liquid community, and vice versa, organised a landmark meeting in Tunisia, designed to bridge the gap and heal the rift. Leaders from both communities met for a week for a mutual exchange, with a high tutorial content intermixed with cutting edge findings. This volume is a condensate of the principal offerings of that week, and emphasises the success which was achieved. Indeed, four future biannual meetings, under the title of “EUCHEM Conferences on Molten Salts and Ionic Liquids”, have now been planned as a direct result of this meeting of minds. Topics discussed in this volume include structure, dynamics, electrochemistry, interfacial and thermodynamic properties, spectroscopy, synthesis, and theoretical studies. Experimental and theoretical methods for investigating these data are elaborated, as are techniques for data collection and analysis. This book represents the first serious discussion on the transfer of these methods and techniques between the differing temperature regimes, and is a major contribution to the future of both fields.


Industrial Applications of Molecular Simulations

Industrial Applications of Molecular Simulations

Author: Marc Meunier

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 413

ISBN-13: 1439861021

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The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu