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Author : Huabing Wang
Publisher :
ISBN 13 :
Total Pages : 80 pages
Book Rating : 4.:/5 (535 download)
Download or read book Molecular Simulation of Equilibrium and Dynamic Properties at the Liquid-liquid Interface written by Huabing Wang and published by . This book was released on 2003 with total page 80 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Author : Keith E. Gubbins
Publisher : Taylor & Francis
ISBN 13 : 9789056990053
Total Pages : 568 pages
Book Rating : 4.9/5 (9 download)
Download or read book Molecular Simulation and Industrial Applications written by Keith E. Gubbins and published by Taylor & Francis. This book was released on 1996 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.0/5 (85 download)
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Author : Lichang Wang
Publisher : BoD – Books on Demand
ISBN 13 : 9535104438
Total Pages : 440 pages
Book Rating : 4.5/5 (351 download)
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Author : Richard J. Sadus
Publisher : Elsevier
ISBN 13 : 0323910556
Total Pages : 617 pages
Book Rating : 4.3/5 (239 download)
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
Author : Gabriele Raabe
Publisher : Springer
ISBN 13 : 9811035458
Total Pages : 324 pages
Book Rating : 4.8/5 (11 download)
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 324 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.
Author : Nicolas D. Winter
Publisher :
ISBN 13 :
Total Pages : 442 pages
Book Rating : 4.:/5 (73 download)
Download or read book Molecular Dynamics Simulations of Chemical Reactions at Liquid/vapor and Liquid/liquid Interfaces written by Nicolas D. Winter and published by . This book was released on 2006 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Billy D. Todd
Publisher : Cambridge University Press
ISBN 13 : 0521190096
Total Pages : 371 pages
Book Rating : 4.5/5 (211 download)
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Download or read book Molecular Modeling at Interfaces written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a very powerful technique that allows us to predict thermodynamic and transport properties of bulk and confined phases, as well as phase equilibria and interfacial properties. These properties are often crucial to the design of chemical and related industrial processes. Molecular simulation can predict these properties over a wide range of conditions, in contrast with experiments, which at extreme conditions (e.g., high temperature and/or high pressure) are often very difficult and in some cases dangerous. Further more, semi-empirical and empirical engineering models can frequently only be used for the specific systems to which they are fitted - that is, they are interpolative rather than predictive. Therefore molecular modeling methods, including simulation, can play a very useful role in the design of new processes, as well as the prediction of new phenomena. In this thesis, we applied molecular simulation methods to four separate problems: vapor-liquid equilibrium for a polarizable model of water, liquid-liquid interfacial properties, phase equilibrium in confined systems, and mechanical properties of nano scale systems. The first three problems imply the study of phases in equilibrium under different conditions. The most simple is the vapor-liquid equilibrium of a single component. Thermophysical properties such as coexistence densities, vapor pressure, surface tension, and interfacial thickness were obtained for a polarizable model of water and compared with other simpler potential models and experimental results. Using the same methodology, the interfacial properties of binary and ternary mixtures with polar and non-polar fluids exhibiting liquid-liquid equilibrium were studied. The dependence of the interfacial properties with increasing molecular size of one compound was studied. For ternary mixtures, the presence of a surfactant molecule was studied at different concentrations of the surfactant. Phase equilibria inside single carbon nanotubes were studied for single and binary aqueous systems, the coexistence liquid densities were calculated and compared with results of water in hydrophobic nanopores, and in the bulk. The phase equilibria behavior was studied indirectly in terms of the pressure inside the nanotube. Molecular simulation is a very suitable tool to study mechanical properties of systems at the nanoscale. The interlayer friction forces in double-wall carbonnanotubes were studied for systems with axial length up to 100 nm. The oscillatory behavior resulting when the inner tube is pulled out and released was studied as a function of nanotube length, temperature, and internal conformation. The latter enabled the study of systems with different degree of commensurability.
Author : José Teixeira
Publisher : Springer Science & Business Media
ISBN 13 : 9401128324
Total Pages : 570 pages
Book Rating : 4.4/5 (11 download)
Download or read book Molecular Liquids: New Perspectives in Physics and Chemistry written by José Teixeira and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: In its combination of an advanced teaching standpoint with an emphasis on new perspectives and recent advances in the study of liquids formed by simple molecules, Molecular Liquids: New Perspectives in Physics and Chemistry provides a clear, understandable guide through the complexities of the subject. A wide range of topics is covered in the areas of intermolecular forces, statistical mechanics, the microscopic dynamics of simple liquids, thermodynamics of solutions, nonequilibrium molecular dynamics, molecular models for transport and relaxation in fluids, liquid simulations, statistical band shape theories, conformational studies, fast-exchange dynamics, and hydrogen bonding. The experimental techniques covered include: neutron scattering, X-ray diffraction, IR, Raman, NMR, quasielastic neutron scattering, and high-precision, time-resolved coherent Raman spectroscopy.
Author : Jannis Samios
Publisher : Springer Science & Business Media
ISBN 13 : 1402023847
Total Pages : 548 pages
Book Rating : 4.4/5 (2 download)
Download or read book Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations written by Jannis Samios and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: The unique behavior of the "liquid state", together with the richness of phenomena that are observed, render liquids particularly interesting for the scientific community. Note that the most important reactions in chemical and biological systems take place in solutions and liquid-like environments. Additionally, liquids are utilized for numerous industrial applications. It is for these reasons that the understanding of their properties at the molecular level is of foremost interest in many fields of science and engineering. What can be said with certainty is that both the experimental and theoretical studies of the liquid state have a long and rich history, so that one might suppose this to be essentially a solved problem. It should be emphasized, however, that although, for more than a century, the overall scientific effort has led to a considerable progress, our understanding of the properties of the liquid systems is still incomplete and there is still more to be explored. Basic reason for this is the "many body" character of the particle interactions in liquids and the lack of long-range order, which introduce in liquid state theory and existing simulation techniques a number of conceptual and technical problems that require specific approaches. Also, many of the elementary processes that take place in liquids, including molecular translational, rotational and vibrational motions (Trans. -Rot. -Vib. coupling), structural relaxation, energy dissipation and especially chemical changes in reactive systems occur at different and/or extremely short timescales.
Author : Christopher G. Gray
Publisher : Oxford University Press
ISBN 13 : 0191004871
Total Pages : 785 pages
Book Rating : 4.1/5 (91 download)
Download or read book Theory of Molecular Fluids written by Christopher G. Gray and published by Oxford University Press. This book was released on 2011-10-13 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Existing texts on the statistical mechanics of liquids treat only spherical molecules. However, nearly all fluids of practical interest are composed of non-spherical molecules that are often dipolar or exhibit other kinds of electrostatic forces. This book describes the statistical mechanical theory of fluids of non-spherical molecules and its application to the calculation of physical properties, and is a sequel to Theory of Molecular Fluids. Volume 1: Fundamentals by C.G. Gray and K.E. Gubbins. The emphasis is on the new phenomena that arise due to the non-spherical nature of the intermolecular forces, such as new phase transitions, structural features and dielectric effects. It contains chapters on the thermodynamic properties of pure and mixed fluids, surface properties, X-ray and neutron diffraction structure factors, dielectric properties and spectroscopic properties. The book is aimed at beginning graduate students and research workers in chemistry, physics, materials science and engineering.
Author : Kurt Binder
Publisher : Oxford University Press, USA
ISBN 13 : 0195094387
Total Pages : 602 pages
Book Rating : 4.1/5 (95 download)
Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.
Author : A.J. Barnes
Publisher : Springer Science & Business Media
ISBN 13 : 9400964633
Total Pages : 594 pages
Book Rating : 4.4/5 (9 download)
Download or read book Molecular Liquids written by A.J. Barnes and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: This ASI was planned to make a major contribution to the teaching of the principles and methods used in liquid phase ~esearch and to encourage the setting up of collaborative projects, as advocated by the European Molecular Liquids Group (secretary: Dr J. Yarwood, University of Durham, U. K. ). During the past five years considerable progress has been made in studying molecular liquids. The undoubted advantages of international collaboration led to the formation of the European Molecular Liquids Group (EMLG) in July 1981. The activities of the EMLG were widely disseminated in a special session of the European Congress on Molecular Spectroscopy (EUCMOS) held in September 1981 (for details, see J. Mol. Structure, 80 (1982) 375 - 421). Following the success of this meeting, it was thought that the aims and objectives of the E~G would be best served by the organisation of a broader-based gathering designed to attract those interested in the study of the structure, dynamics and interactions in the liquid state. Thanks to the generous support by the Scientific Affairs Division of NATO, it was possible to hold a NATO ASI on Molecular Liquids at the Italian Centre of Stanford University, Florence, Italy during June-July 1983. This book is based on the lectures presented at that meeting. The contents of this volume cover the three broad areas of current liquid phase research: (a) Analytical theory.
Author : Timofey Frolov
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (852 download)
Download or read book Interface Thermodynamics with Applications to Atomistic Simulations written by Timofey Frolov and published by . This book was released on 2011 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interfaces are ubiquitous in natural phenomena. While the description of interfaces in fluid systems is well developed, solid-fluid and solid-solid interfaces are not well understood. This deficiency is especially true for solid-solid interfaces, which play critical roles in materials engineering, solid-state physics and solid-state chemistry. In this thesis, the Gibbs theory of interfaces is generalized to describe phase boundaries under non-hydrostatic stress in multicomponent systems. We obtain equations that describe coherent solid-solid interfaces with shear stresses parallel to the boundary plane, incoherent solid-solid interfaces for certain constraint variations, solid-fluid interfaces, grain boundaries and surfaces. In the second part of the thesis, the developed theory is applied to study particular types of interfaces using atomistic simulations. We modeled solid surface, solid-liquid interface and grain boundaries. The simulations allowed to calculate values of key thermodynamic properties, clarify behavior of these properties with temperature, composition and stress and test the predictions of the theory. Surface surface free energy and surface stress in a single component system were computed as functions of temperature. The values of these two excess properties do not converge near the melting point despite the extensive surface premelting. Solid-liquid interface free energy was computed using the developed thermodynamic integration technique as a function of composition in CuAg binary alloy and as a function of biaxial strain in a single component Cu system. In the later case the equilibrium states between the non-hydrostatically stressed solid and liquid were accurately predicted using the derived Clausius-Clapeyron type equation. We show that for non-hydrostatic equilibrium interfaces stress is not unique and compute different interface stresses using our simulation data. We also studied effects of elastic deformation, temperature and chemical composition on properties of a symmetrical tilt grain boundary in Cu and CuAg alloy. Excess grain boundary free energy was computed as a function of lateral strain, normal stress and shear stress parallel to the boundary plane. We also employed the derived thermodynamic integration method to compute grain boundary free energy as a function of temperature and composition. Maxwell type relations predicted by the adsorption equation were tested and verified. We proposed a thermodynamic model of liquid nucleation on superheated grain boundaries based on the sharp-interface approximation with a disjoining potential. The model predicts the shape and size of the critical nucleus by using a variational approach. Contrary to the classical nucleation theory, the model predicts the existence of a critical temperature of superheating and offers a simple formula for its calculation. The model is tested against molecular dynamic simulations in which liquid nuclei at a superheated boundary were obtained by an adiabatic trapping procedure.
Author : Katsura Nishiyama
Publisher : Springer Nature
ISBN 13 : 981165395X
Total Pages : 469 pages
Book Rating : 4.8/5 (116 download)
Download or read book Molecular Basics of Liquids and Liquid-Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.
