Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.

Download or read book Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2015-07-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Geochemistry of Geologic CO2 Sequestration written by Donald J. DePaolo and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 77 of Reviews in Mineralogy and Geochemistry focuses on important aspects of the geochemistry of geological CO2 sequestration. It is in large part an outgrowth of research conducted by members of the U.S. Department of Energy funded Energy Frontier Research Center (EFRC) known as the Center for Nanoscale Control of Geologic CO2 (NCGC). Eight out of the 15 chapters have been led by team members from the NCGC representing six of the eight partner institutions making up this center - Lawrence Berkeley National Laboratory (lead institution, D. DePaolo - PI), Oak Ridge National Laboratory, The Ohio State University, the University of California Davis, Pacific Northwest National Laboratory, and Washington University, St. Louis.

Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

Download or read book Understanding Geologic Carbon Sequestration and Gas Hydrate from Molecular Simulation written by Yongchen Song and published by Elsevier. This book was released on 2024-03-09 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development, storage and comprehensive utilization of energy is an important subject concerned by scientists all over the world. Carbon capture and storage technology is one of the most effective mitigation technologies for global climate change, accurate understanding of the migration of multiphase fluids in reservoirs is crucial for reservoir stock evaluation and safety evaluation. Understanding Carbon Geologic Sequestration and Gas Hydrate from Molecular Simulation systematically introduces CO2 geological sequestration and gas hydrate at the molecular-scale, with research including interfacial properties of multiphase, multicomponent systems, hydrogen bonding properties, adsorption characteristics of CO2 / CH4 in the pore, kinetic properties of decomposition/nucleation/growth of gas hydrate, the influence of additives on gas hydrate growth dynamics, and hydrate prevention and control technology. This book focuses on research-based achievements and provides a comprehensive look at global progress in the field. Because there are limited resources available on carbon geologic sequestration technology and gas hydrate technology at the molecular level, the authors wrote this book to fill a gap in scientific literature and prompt further research. - Distills learnings for fundamental and advanced knowledge of molecular simulation in carbon dioxide and gas hydrate storage - Synthesizes knowledge about the development status of CGS technology and hydrate technology in the molecular field – tackling these technologies from a microscopic perspective - Analyzes scientific problems related to CGS technology and hydrate technology based on molecular simulation methods - Explores challenges relative to carbon dioxide and hydrate storage - Provides hierarchical analysis combined with the authors' own research-based case studies for enhanced comprehension and application

Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Download or read book Supercritical Fluids written by E. Kiran and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 775 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supercritical fluids which are neither gas nor liquid, but can be compressed gradually from low to high density, are gaining increasing importance as tunable solvents and reaction media in the chemical process industry. By adjusting the pressure, or more strictly the density, the properties of these fluids are customized and manipulated for the particular process at hand, be it a physical transformation, such as separation or solvation, or a chemical transformation, such as a reaction or reactive extraction. Supercritical fluids, however, differ from both gases and liquids in many respects. In order to properly understand and describe their properties, it is necessary to know the implications of their nearness to criticality, to be aware of the complex types of phase separation (including solid phases) that occur when the components of the fluid mixture are very different from each other, and to develop theories that can cope with the large differences in molecular size and shape of the supercritical solvent and the solutes that are present.

Download or read book Flash Computation and EoS Modelling for Compositional Thermal Simulation of Flow in Porous Media written by Duncan Paterson and published by Springer. This book was released on 2019-02-14 with total page 215 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book investigates a wide range of phase equilibrium modelling and calculation problems for compositional thermal simulation. Further, it provides an effective solution for multiphase isenthalpic flash under the classical framework, and it also presents a new flash calculation framework for multiphase systems, which can handle phase equilibrium and chemical reaction equilibrium simultaneously. The framework is particularly suitable for systems with many phases and reactions. In this book, the author shows how the new framework can be generalised for different flash specifications and different independent variables. Since the flash calculation is at the heart of various types of compositional simulation, the findings presented here will promote the combination of phase equilibrium and chemical equilibrium calculations in future simulators, aiming at improving their robustness and efficiency.

Download or read book Thermodynamics of Phase Equilibria in Food Engineering written by Camila Gambini Pereira and published by Academic Press. This book was released on 2018-10-17 with total page 684 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermodynamics of Phase Equilibria in Food Engineering is the definitive book on thermodynamics of equilibrium applied to food engineering. Food is a complex matrix consisting of different groups of compounds divided into macronutrients (lipids, carbohydrates, and proteins), and micronutrients (vitamins, minerals, and phytochemicals). The quality characteristics of food products associated with the sensorial, physical and microbiological attributes are directly related to the thermodynamic properties of specific compounds and complexes that are formed during processing or by the action of diverse interventions, such as the environment, biochemical reactions, and others. In addition, in obtaining bioactive substances using separation processes, the knowledge of phase equilibria of food systems is essential to provide an efficient separation, with a low cost in the process and high selectivity in the recovery of the desired component. This book combines theory and application of phase equilibria data of systems containing food compounds to help food engineers and researchers to solve complex problems found in food processing. It provides support to researchers from academia and industry to better understand the behavior of food materials in the face of processing effects, and to develop ways to improve the quality of the food products. - Presents the fundamentals of phase equilibria in the food industry - Describes both classic and advanced models, including cubic equations of state and activity coefficient - Encompasses distillation, solid-liquid extraction, liquid-liquid extraction, adsorption, crystallization and supercritical fluid extraction - Explores equilibrium in advanced systems, including colloidal, electrolyte and protein systems

Download or read book Kirk Othmer Encyclopedia of Chemical Technology Volume 1 written by Kirk-Othmer and published by John Wiley & Sons. This book was released on 2004-01-27 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fifth edition of the Kirk-Othmer Encyclopedia of Chemical Technology builds upon the solid foundation of the previous editions, which have proven to be a mainstay for chemists, biochemists, and engineers at academic, industrial, and government institutions since publication of the first edition in 1949. The new edition includes necessary adjustments and modernisation of the content to reflect changes and developments in chemical technology. Presenting a wide scope of articles on chemical substances, properties, manufacturing, and uses; on industrial processes, unit operations in chemical engineering; and on fundamentals and scientific subjects related to the field. The Encyclopedia describes established technology along with cutting edge topics of interest in the wide field of chemical technology, whilst uniquely providing the necessary perspective and insight into pertinent aspects, rather than merely presenting information. * Set begins publication in March 2004 * Over 1000 articles in 27 volumes * More than 600 new or updated articles Reviews from the previous edition: "The most indispensable reference in the English language on all aspects of chemical technology...the best reference of its kind". Chemical Engineering News, 1992 "Overall, ECT is well written and cleanly edited, and no library claiming to be a useful resource for chemical engineering professionals should be without it." Nicholas Basta, Chemical Engineering, December 1992

Download or read book Applications of Molecular Simulation in the Oil and Gas Industry written by Philippe Ungerer and published by Editions TECHNIP. This book was released on 2005 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).Contents: 1. Introduction. 2. Basics of Molecular Simulation. 3. Fluid Phase Equilibria and Fluid Properties. 4. Adsorption. 5. Conclusion and Perspectives. Appendix

Download or read book Computer Simulation in Chemical Physics written by M. P. Allen and published by Springer Science & Business Media. This book was released on 1993 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of a NATO ASI held near Alghero, Italy in September 1992. The school focused on recent progress in applying the methods of computer simulation to problems in chemical physics. The 14 lectures address topics including the molecular dynamics method, advanced Monte Carlo techniques, thermodynamic constraints, computer simulations in the Gibbs ensemble, effective pair potentials and beyond, first principles molecular dynamics, computer simulation methods for nonadiabatic dynamics in condensed systems, long length- scale aspects of self organization phenomena, computer simulation of polymers, computer simulation of surfactants, parallel computing and molecular dynamics simulations, and scientific visualization--a user view. Annotation copyright by Book News, Inc., Portland, OR

Download or read book Applying Molecular Simulation and Computational Chemistry written by and published by . This book was released on 2001 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Aspen Plus written by Kamal I. M. Al-Malah and published by John Wiley & Sons. This book was released on 2022-10-12 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: ASPEN PLUS® Comprehensive resource covering Aspen Plus V12.1 and demonstrating how to implement the program in versatile chemical process industries Aspen Plus®: Chemical Engineering Applications facilitates the process of learning and later mastering Aspen Plus®, the market-leading chemical process modeling software, with step-by-step examples and succinct explanations. The text enables readers to identify solutions to various process engineering problems via screenshots of the Aspen Plus® platforms in parallel with the related text. To aid in information retention, the text includes end-of-chapter problems and term project problems, online exam and quiz problems for instructors that are parametrized (i.e., adjustable) so that each student will have a standalone version, and extra online material for students, such as Aspen Plus®-related files, that are used in the working tutorials throughout the entire textbook. The second edition of Aspen Plus®: Chemical Engineering Applications includes information on: Various new features that were embedded into Aspen Plus V12.1 and existing features which have been modified Aspen Custom Modeler (ACM), covering basic features to show how to merge customized models into Aspen Plus simulator New updates to process dynamics and control and process economic analysis since the first edition was published Vital areas of interest in relation to the software, such as polymerization, drug solubility, solids handling, safety measures, and energy saving For chemical engineering students and industry professionals, the second edition of Aspen Plus®: Chemical Engineering Applications is a key resource for understanding Aspen Plus and the new features that were added in version 12.1 of the software. Many supplementary learning resources help aid the reader with information retention.

Download or read book Energetic Materials written by Veera Boddu and published by CRC Press. This book was released on 2010-12-07 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to safety reasons, energetic materials are rarely studied at research facilities. Therefore, theoretical and empirical models are needed for studying the behavior of these materials. This book provides insight into the depth and breadth of theoretical and empirical models and experimental techniques being developed for energetic materials. It presents the latest research by US Department of Defense engineers and scientists, along with their academic and industrial research partners. Some of the topics and simulations discussed can be applied to other classes of chemical compounds, such as those used in the pharmaceutical industry.

Download or read book Benzene Derivatives Advances in Research and Application 2013 Edition written by and published by ScholarlyEditions. This book was released on 2013-06-21 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Benzene Derivatives—Advances in Research and Application: 2013 Edition is a ScholarlyEditions™ book that delivers timely, authoritative, and comprehensive information about Benzylidene Compounds. The editors have built Benzene Derivatives—Advances in Research and Application: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Benzylidene Compounds 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 Benzene Derivatives—Advances in 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 Liquid Crystals and Their Computer Simulations written by Claudio Zannoni and published by Cambridge University Press. This book was released on 2022-07-31 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Standing as the first unified textbook on the subject, Liquid Crystals and Their Computer Simulations provides a comprehensive and up-to-date treatment of liquid crystals and of their Monte Carlo and molecular dynamics computer simulations. Liquid crystals have a complex physical nature, and, therefore, computer simulations are a key element of research in this field. This modern text develops a uniform formalism for addressing various spectroscopic techniques and other experimental methods for studying phase transitions of liquid crystals, and emphasises the links between their molecular organisation and observable static and dynamic properties. Aided by the inclusion of a set of Appendices containing detailed mathematical background and derivations, this book is accessible to a broad and multidisciplinary audience. Primarily intended for graduate students and academic researchers, it is also an invaluable reference for industrial researchers working on the development of liquid crystal display technology.