Download or read book Molecular Simulation Studies on Thermophysical Properties written by Gabriele Raabe and published by Springer. This book was released on 2017-02-17 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Thermophysical Properties of Complex Materials written by Aamir Shahzad and published by BoD – Books on Demand. This book was released on 2020-03-25 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book assists in the exchange of research and progress outcomes concerned with the latest issues in thermophysical properties (TPPs) of complex liquids research, development, and production. Topics cover the control of transport properties of metallic alloys, thermal analysis of complex plasmas and instabilities in plasma devices, thermophysical properties at nanolevel, theoretical background of viscosities of hydrocarbons at varying temperature and pressure ranges, molecular modeling, and experimental investigations based on nanofluids and ionic conduction in solid-state electrolytes for thermodynamic data. This book enables global researchers to tackle the challenges that continue to generate cost-effective TPPs and the latest understanding in the development of complex materials and the collaboration of modern thermophysical generating technologies. Moreover, it provides a platform for different regional authors to exchange scientific knowledge and generate enthusiasm for science and technology.

Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

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 Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-05-11 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.

Download or read book Advanced Computer Simulation Approaches for Soft Matter Sciences I written by Christian Holm and published by Springer Science & Business Media. This book was released on 2005-02-14 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Soft matter science is nowadays an acronym for an increasingly important class of materials, which ranges from polymers, liquid crystals, colloids up to complex macromolecular assemblies, covering sizes from the nanoscale up the microscale. Computer simulations have proven as an indispensable, if not the most powerful, tool to understand properties of these materials and link theoretical models to experiments. In this first volume of a small series recognized leaders of the field review advanced topics and provide critical insight into the state-of-the-art methods and scientific questions of this lively domain of soft condensed matter research.

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 Molecular Simulation on Cement Based Materials written by Dongshuai Hou and published by Springer Nature. This book was released on 2019-09-26 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Download or read book Thermodynamic Properties of Solids written by S. L. Chaplot and published by John Wiley & Sons. This book was released on 2010-02-19 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the field of thermodynamic properties of solids due to the development of advanced experimental and modeling tools. Predicting structural phase transitions and thermodynamic properties find important applications in condensed matter and materials science research, as well as in interdisciplinary research involving geophysics and Earth Sciences. The present edited book, with contributions from leading researchers around the world, is aimed to meet the need of academic and industrial researchers, graduate students and non-specialists working in these fields. The book covers various experimental and theoretical techniques relevant to the subject.

Download or read book Natural Gas written by Primož Potocnik and published by BoD – Books on Demand. This book was released on 2010-08-18 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: The contributions in this book present an overview of cutting edge research on natural gas which is a vital component of world's supply of energy. Natural gas is a combustible mixture of hydrocarbon gases, primarily methane but also heavier gaseous hydrocarbons such as ethane, propane and butane. Unlike other fossil fuels, natural gas is clean burning and emits lower levels of potentially harmful by-products into the air. Therefore, it is considered as one of the cleanest, safest, and most useful of all energy sources applied in variety of residential, commercial and industrial fields. The book is organized in 25 chapters that cover various aspects of natural gas research: technology, applications, forecasting, numerical simulations, transport and risk assessment.

Download or read book High Performance Computing in Science and Engineering 18 written by Wolfgang E. Nagel and published by Springer. This book was released on 2019-06-07 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2018. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

Download or read book Foundations of Molecular Modeling and Simulation written by Randall Q Snurr and published by Springer. This book was released on 2016-06-01 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.

Download or read book Statistical Mechanics for Thermophysical Property Calculations written by Richard L. Rowley and published by . This book was released on 1994 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Ionic Liquids Completely UnCOILed written by Natalia V. Plechkova and published by John Wiley & Sons. This book was released on 2015-12-10 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: Critical overviews from the front line of ionic liquids research Ionic Liquids Completely UnCOILed: Critical Expert Overviews concludes the discussion of new processes and developments in ionic liquid technology introduced in the previously published volumes, Ionic Liquids UnCOILed and Ionic Liquids Further UnCOILed. The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to structural, and analytical to toxicological. The value of book lies in the authors’ expertise, and their willingness to share it with the reader. Written by an international group of chemists, the book presents eleven overviews of specific areas of ionic liquid chemistry including: What is an Ionic Liquid? Molecular modelling Crystallography Chemical engineering of ionic liquid processes Toxicology and Biodegradation Organic reaction mechanisms Edited by Professor Ken Seddon and Dr Natalia Plechkova, world leaders in the field of ionic liquids, this book is a must read for R&D chemists, educators, and students, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.

Download or read book MOLECULAR DYNAMICS SIMULATIONS written by Liangxu Xie and published by Open Dissertation Press. This book was released on 2017-01-26 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Molecular Dynamics Simulations of Thermodynamic Properties of Selected Polymeric and Biological Molecules" by Liangxu, Xie, 谢良旭, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Molecular dynamics (MD) simulations have been widely applied to study equilibrium and dynamical properties of macromolecular systems. In this thesis MD simulations are applied to important macromolecular processes, including conformation transformation in macromolecular systems and enzymatic catalysis, molecular details of which are inaccessible to experimental methods. A fundamental investigation of macromolecular processes is presented in this dissertation. Different computational methods, such as integrated tempering sampling (ITS), umbrella sampling (US), and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, have been applied to study conformation changes of macromolecules including those in an enzyme catalyzed reaction. Three representative topics are investigated in this dissertation: (1) structural and dynamic relaxation behavior of polyelectrolytes confined in metal-organic framework (MOF) MIL-53(Al); (2) switch of peptide conformations between α-helix and β-hairpin states; and (3) chorismate rearrangement reaction catalyzed by ―isochorismate-pyruvate lyase from Pseudomonas aeruginosa‖ (PchB). Conformation and dynamical properties of polyelectrolytes threaded in MOF are investigated by MD simulations. A polymer threaded inside MOF was reported to have augmented conductivity and high ion-exchange kinetics. Basic understanding of confinement effect on polyelectrolytes is critical for designing novel polyelectrolyte MOF composites. Three polyelectrolytes, sodium polyacrylate acid, sodium poly (4-vinylbenzonic acid), and polydiallyldimethylammonium chloride (PDADMA), have been introduced into MIL-53(Al) channels to elucidate the confinement effect with variation of charged groups and molecular structures. Quantitative analysis demonstrates that confinement effects include (1) increasing order and size of polyelectrolytes, (2) enabling uniform counter-ion distribution, and (3) changing dynamic relaxation and configurational entropy of polyelectrolytes in the polyelectrolyte MIL-53(Al) composites. To efficiently sample conformation transformations of peptide, the ITS method has been used to investigate secondary structure transformation process of peptides. Proteins undergo conformational changes to fulfill their functions. Secondary structure changes between α-helix and β-hairpin, an essential feature of proteins, is explored by the ITS method. Results demonstrate that ITS can widely sample peptide conformational space, without prior knowledge of the structure or the use of a bias potential. The obtained free energy landscape is used reliably to characterize conformations changes of the peptide between α-helix and β-hairpin states. Finally, chorismate mutate reaction has been a central topic of the enzyme catalysis for decades. This reaction has attracted studies using the QM/MM scheme. However, it is still unclear whether the reaction is enthalpy driven or entropy driven. In this dissertation, the free energy changes of reaction in water are compared to corresponding enzymatic reaction catalyzed by PchB. This reaction is also studied by long timescale US simulations to illustrate the enthalpy/entropy scheme in this enzyme. Comparing the uncatalyzed reaction with the catalyzed reaction in PchB, we conclude that both enthalpy and entropy contribute to catalysis. The stable structure of bound chorismate and the enthalpy/

Download or read book Treatise on Process Metallurgy written by Roderick Guthrie and published by Elsevier. This book was released on 2024-01-25 with total page 818 pages. Available in PDF, EPUB and Kindle. Book excerpt: Treatise on Process Metallurgy: Volume One, Process Fundamentals provides academics with the fundamentals of the manufacturing of metallic materials, from raw materials into finished parts or products. In these fully updated volumes, coverage is expanded into four volumes, including Process Fundamentals, encompassing process fundamentals, structure and properties of matter; thermodynamic aspects of process metallurgy, and rate phenomena in process metallurgy; Processing Phenomena, encompassing interfacial phenomena in high temperature metallurgy, metallurgical process phenomena, and metallurgical process technology; Metallurgical Processes, encompassing mineral processing, aqueous processing, electrochemical material and energy processes, and iron and steel technology, non-ferrous process principles and production technologies, and more. The work distills the combined academic experience from the principal editor and the multidisciplinary four-member editorial board. Provides the entire breadth of process metallurgy in a single work Includes in-depth knowledge in all key areas of process metallurgy Approaches the topic from an interdisciplinary perspective, providing broad range coverage on topics