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Author: Edward J. Maginn
Publisher: Springer Nature
ISBN: 9813366397
Category : Science
Languages : en
Pages : 228
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Book Description
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.
Author: Edward J. Maginn
Publisher: Springer Nature
ISBN: 9813366397
Category : Science
Languages : en
Pages : 228
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Book Description
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.
Author: Randall Q Snurr
Publisher: Springer
ISBN: 9811011281
Category : Technology & Engineering
Languages : en
Pages : 176
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Book Description
This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.
Author: Jiri Cejka
Publisher: John Wiley & Sons
ISBN: 9783527630301
Category : Technology & Engineering
Languages : en
Pages : 918
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Book Description
This indispensable two-volume handbook covers everything on this hot research field. The first part deals with the synthesis, modification, characterization and application of catalytic active zeolites, while the second focuses on such reaction types as cracking, hydrocracking, isomerization, reforming and other industrially important topics. Edited by a highly experienced and internationally renowned team with chapters written by the "Who's Who" of zeolite research.
Author:
Publisher:
ISBN:
Category : Chemistry, Technical
Languages : en
Pages : 934
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Book Description
Author: Evgeni Starikov
Publisher: CRC Press
ISBN: 1000091864
Category : Science
Languages : en
Pages : 419
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Book Description
Professionals recognize entropy-enthalpy compensation as an important factor in molecular recognition, lead design, water networks, and protein engineering. It can be experimentally studied by proper combinations of diverse spectroscopic approaches with isothermal titration calorimetry and is clearly related to molecular dynamics. So, how should we treat entropy-enthalpy compensation? Is it a stubborn hindrance that solely complicates the predictability of phenomena otherwise laid on the line by Mother Nature? How should we then deal with it? This book dwells on these posers. It combines two chapters written by globally recognized specialists. Chapter 1 deals with general issues and suggests a definite approach to how we may answer the posers. Chapter 2 shows how the approach outlined might be successfully applied in a rational design of enzymes. This might provide other interesting strategic perspectives in the general theoretical physical chemistry field.
Author: Gabriele Raabe
Publisher: Springer
ISBN: 9811035458
Category : Science
Languages : en
Pages : 324
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Book Description
This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Author: Jörg Kärger
Publisher: John Wiley & Sons
ISBN: 352731024X
Category : Science
Languages : en
Pages : 932
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Book Description
Atoms and molecules in all states of matter are subject to continuous irregular movement. This process, referred to as diffusion, is among the most general and basic phenomena in nature and determines the performance of many technological processes. This book provides an introduction to the fascinating world of diffusion in microporous solids. Jointly written by three well-known researchers in this field, it presents a coherent treatise, rather than a compilation of separate review articles, covering the theoretical fundamentals, molecular modeling, experimental observation and technical applications. Based on the book Diffusion in Zeolites and other Microporous Solids, originally published in 1992, it illustrates the remarkable speed with which this field has developed since that time. Specific topics include: new families of nanoporous materials, micro-imaging and single-particle tracking, direct monitoring of transient profiles by interference microscopy, single-file diffusion and new approaches to molecular modeling.
Author: Jianzhong Wu
Publisher: Springer
ISBN: 9789811096327
Category : Science
Languages : en
Pages : 324
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Book Description
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Author: Sujeet K. Sinha
Publisher: Springer Science & Business Media
ISBN: 3642369359
Category : Technology & Engineering
Languages : en
Pages : 276
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Book Description
This book brings together recent developments in the areas of MEMS tribology, novel lubricants and coatings for nanotechnological applications, biomimetics in tribology and fundamentals of micro/nano-tribology. Tribology plays important roles in the functioning and durability of machines at small length scales because of the problems associated with strong surface adhesion, friction, wear etc. Recently, a number of studies have been conducted to understand tribological phenomena at nano/micro scales and many new tribological solutions for MEMS have been proposed.
Author: Andrzej Cybulski
Publisher: CRC Press
ISBN: 1420028006
Category : Science
Languages : en
Pages : 828
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Book Description
Interest in structured catalysts is steadily increasing due to the already proven, as well as potential, advantages of these catalysts. Updating the comprehensive coverage of the first edition published in 1998 with the latest science and applications, Structured Catalysts and Reactors, Second Edition gives detailed information on all aspect
