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Molecular Simulation Studies on Thermophysical Properties

Author: Gabriele Raabe

Publisher: Springer

Published: 2017-02-17

Total Pages: 306

ISBN-13: 9811035458

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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.

Book Synopsis Molecular Simulation Studies on Thermophysical Properties by : Gabriele Raabe

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.

Thermophysical Properties of Complex Materials

Author: Aamir Shahzad

Publisher: BoD – Books on Demand

Published: 2020-03-25

Total Pages: 134

ISBN-13: 1789848881

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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.

Book Synopsis Thermophysical Properties of Complex Materials by : Aamir Shahzad

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.

Understanding Molecular Simulation

Author: Daan Frenkel

Publisher: Elsevier

Published: 2001-10-19

Total Pages: 664

ISBN-13: 9780080519982

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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.

Book Synopsis Understanding Molecular Simulation by : Daan Frenkel

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.

Molecular Simulation of Fluids

Author: Richard J. Sadus

Publisher: Elsevier

Published: 2023-09-16

Total Pages: 617

ISBN-13: 0323910556

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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

Book Synopsis Molecular Simulation of Fluids by : Richard J. Sadus

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

Molecular Simulations

Author: Saman Alavi

Publisher: John Wiley & Sons

Published: 2020-05-11

Total Pages: 414

ISBN-13: 3527699465

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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.

Book Synopsis Molecular Simulations by : Saman Alavi

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.

Advanced Computer Simulation Approaches for Soft Matter Sciences I

Author: Christian Holm

Publisher: Springer Science & Business Media

Published: 2005-02-14

Total Pages: 296

ISBN-13: 9783540220589

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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.

Book Synopsis Advanced Computer Simulation Approaches for Soft Matter Sciences I by : Christian Holm

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.

Foundations of Molecular Modeling and Simulation

Author: Edward J. Maginn

Publisher: Springer Nature

Published: 2021-03-25

Total Pages: 228

ISBN-13: 9813366397

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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.

Book Synopsis Foundations of Molecular Modeling and Simulation by : Edward J. Maginn

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.

Molecular Simulation on Cement-Based Materials

Author: Dongshuai Hou

Publisher: Springer Nature

Published: 2019-09-26

Total Pages: 197

ISBN-13: 9811387117

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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.

Book Synopsis Molecular Simulation on Cement-Based Materials by : Dongshuai Hou

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.

Thermodynamic Properties of Solids

Author: S. L. Chaplot

Publisher: John Wiley & Sons

Published: 2010-02-19

Total Pages: 342

ISBN-13: 9783527630424

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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.

Book Synopsis Thermodynamic Properties of Solids by : S. L. Chaplot

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.

Natural Gas

Author: Primož Potocnik

Publisher: BoD – Books on Demand

Published: 2010-08-18

Total Pages: 618

ISBN-13: 9533071125

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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.

Book Synopsis Natural Gas by : Primož Potocnik

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.