Author: Jianping LiuPublisher:
ISBN:
Category :
Languages : en
Pages : 0
Book Description
Molecular Models for Fluid Mixtures and Their Large Scale Dynamics
Author: Jianping LiuMolecular Modeling and Simulation of Real Fluids for Applications in Process Engineering
Author: Yow-lin HuangMolecular Models for Fluids
Author: Klaus LucasPublisher: Cambridge University Press
ISBN: 1139462202
Category : Technology & Engineering
Languages : en
Pages : 407
Book Description
This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.
Molecular-based Study of Fluids
Author: J. M. HailePublisher:
ISBN:
Category : Science
Languages : en
Pages : 544
Book Description
Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.
Molecular Liquids: New Perspectives in Physics and Chemistry
Author: José TeixeiraPublisher: Springer Science & Business Media
ISBN: 9401128324
Category : Science
Languages : en
Pages : 570
Book Description
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.
Molecular Modeling at the Atomic Scale
Author: Ruhong ZhouPublisher: CRC Press
ISBN: 1466562951
Category : Science
Languages : en
Pages : 392
Book Description
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.
Constructive Modeling of Structural Turbulence and Hydrodynamic Instabilities
Author: Oleg Mikha?lovich Belot?serkovski?Publisher: World Scientific
ISBN: 9812833013
Category : Science
Languages : en
Pages : 489
Book Description
The book provides an original approach in the research of structural analysis of free developed shear compressible turbulence at high Reynolds number on the base of direct numerical simulation (DNS) and instability evolution for ideal medium (integral conservation laws) with approximate mechanism of dissipation (FLUX dissipative monotone ?upwind? difference schemes) and does not use any explicit sub-grid approximation and semi-empirical models of turbulence. Convective mixing is considered as a principal part of conservation law.Appropriate hydrodynamic instabilities (free developed shear turbulence) are investigated from unique point of view. It is based on the concept of large ordered structures with stochastic core of small scale developed turbulence (?turbulent spot?). Decay of ?turbulent spot? are simulated by Monte Carlo method. Proposed approach is based on two hypotheses: statistical independence of the characteristic of large ordered structures (LOS) and small-scale turbulence (ST) ?and? weak influence of molecular viscosity (or more generally, dissipative mechanism) on properties of large ordered structures.Two versions of instabilities, due to Rayleigh-Taylor and Richtmyer-Meshkov are studied detail by the three-dimensional calculations, extended to the large temporal intervals, up to turbulent stage and investigation turbulent mixing zone (TMZ).The book covers both the fundamental and practical aspects of turbulence and instability and summarizes the result of numerical experiments conducted over 30 years period with direct participation of the author.In the book are cited the opinions of the leading scientists in this area of research: Acad. A S Monin (Russia), Prof. Y Nakamura (Japan, Nagoya University) and Prof. F Harlow (USA, Los-Alamos).
Journal of Research of the National Institute of Standards and Technology
Author: Molecular Simulation Studies on Thermophysical Properties
Author: Gabriele RaabePublisher: Springer
ISBN: 9811035458
Category : Science
Languages : en
Pages : 324
Book Description
This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Beyond the Molecular Frontier
Author: National Research CouncilPublisher: National Academies Press
ISBN: 0309168392
Category : Science
Languages : en
Pages : 238
Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.