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Molecular Simulation Studies On Thermophysical Properties
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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.
Book Synopsis Methods for the Self-consistent Determination of Thermophysical Properties from Two-phase Molecular Dynamics Simulations by :
Download or read book Methods for the Self-consistent Determination of Thermophysical Properties from Two-phase Molecular Dynamics Simulations written by and published by . This book was released on 2007 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many tools available to measure the thermophysical properties of compounds. Experimental measurements have been evolving for many years and are very accurate at determining the properties of most compounds. However, many of the measurements are unreliable when the compound of interest is thermally unstable. Throughout the years molecular simulation techniques have been developed to understand the thermophysical properties of thermally unstable compounds. There are primarily two methods to study Vapor-Liquid Equilibrium by molecular simulation Gibbs Ensemble Monte Carlo and Molecular Dynamics. MD is a technique that allows one to simulate the vapor and the liquid in the same simulation cell. The advantage to having the vapor and liquid in the same simulation cell is that an interface forms and properties not available by GEMC can be investigated. However, the inclusion of the interface complicates the determination of the phase densities. There are two methods available in the literature to determine the phase densities from a two-phase MD simulation. The first utilizes a hyperbolic tangent function to fit the density profile across the axis normal to the interface. The second method calculates the average of a local property spatially and then determines the resulting distribution function. The distribution function is used to determine the phases from user defined phase cut-offs. These methods only work well far from the critical point and have many adjustable parameters. These adjustable parameters make it difficult to reliably obtain accurate results. This lack of reliability is one of the main driving forces behind this dissertation. In order to correct the limitations of previous methods, a new technique is presented and tested against three cases. The new technique utilizes Voronoi tessellations to calculate the volume of every molecule in the simulation cell. The molecular volumes generated can be interpreted by simple statistical parameters such as the mean and variance to determine the density on the two phase envelope. In this dissertation a new method is presented and applied to three test cases, a simple fluid, and two polyatomic cases.
Book Synopsis Studying Thermophysical Properties with Molecular Dynamics by : Jared T. Fern
Download or read book Studying Thermophysical Properties with Molecular Dynamics written by Jared T. Fern and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Predicting Thermophysical Properties of Fluids by Molecular Simulation by :
Download or read book Predicting Thermophysical Properties of Fluids by Molecular Simulation written by and published by . This book was released on 2001 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
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.
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
Book Synopsis Foundations of Molecular Modeling and Simulation by : Randall Q Snurr
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 176 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.
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.
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.
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.
Book Synopsis Studies of Thermal Transport Properties Using Molecular Dynamics Simulation Techniques by : Juraivan Ratanapisit
Download or read book Studies of Thermal Transport Properties Using Molecular Dynamics Simulation Techniques written by Juraivan Ratanapisit and published by . This book was released on 1999 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Book Synopsis Molecular Dynamics Simulations and Flow Injection Studies of Hydrothermal Fluids by :
Download or read book Molecular Dynamics Simulations and Flow Injection Studies of Hydrothermal Fluids written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrothermal fluids near and above the critical point of water have unique and potentially very useful thermophysical properties. At present, the lack of knowledge of supercritical water chemistry hinders implementation of innovative hydrothermal technologies. The development of new experimental methods and application of molecular modeling tools is clearly warranted to provide a better understanding of the complex properties of aqueous systems at elevated temperatures and pressures. The thermodynamic, dielectric and transport properties of hydrothermal fluids are investigated using Molecular Dynamics (MD) simulation and flow injection techniques. The spatial hydration structures and self-diffusion coefficients of phenol, aniline and naphthalene in aqueous infinitely dilute solution are examined from ambient to supercritical conditions by means of MD simulations. It is shown that the solvation shell around aromatic molecules undergoes significant changes along the liquid-vapour coexistence curve and, essentially, disappears at supercritical conditions. The changes in hydration structures are reflected in the values of the self-diffusion coefficients which dramatically increase near the critical point of water. The thermodynamic and dielectric properties of the Simple Point Charge Extended (SPC/E) water model are examined over a broad range of sub- and supercritical states. Accurate thermodynamic and dielectric equations of state (EOS) for the SPC/E water model are presented. The parameterizations provide the most accurate, up-to-date description of the properties of high-temperature SPC/E water, thus enabling for the direct comparison of molecular simulation results with experimental data via the corresponding states principle. The experimental methodology for the study of aqueous fluids at extreme conditions by using the ex situ flow injection technique is presented. The methodology significantly simplifies the technical aspects of flow injection analysis in hydrot.
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.
Book Synopsis High Performance Computing in Science and Engineering ' 18 by : Wolfgang E. Nagel
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.
Book Synopsis Variational Methods in Molecular Modeling by : Jianzhong Wu
Download or read book Variational Methods in Molecular Modeling written by Jianzhong Wu and published by Springer. This book was released on 2016-12-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
