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Computer Simulations of Surfaces and Interfaces
Studies of surfaces and interactions between dissimilar materials or phases are vital for modern technological applications. Computer simulation methods are indispensable in such studies and this book contains a substantial body of knowledge about simulation methods as well as the theoretical background for performing computer experiments and analyzing the data. The book is self-contained, covering a range of topics from classical statistical mechanics to a variety of simulation techniques, including molecular dynamics, Langevin dynamics and Monte Carlo methods. A number of physical systems are considered, including fluids, magnets, polymers, granular media, and driven diffusive systems. The computer simulation methods considered include both standard and accelerated versions. The simulation methods are clearly related to the fundamental principles of thermodynamics and statistical mechanics.
Computer Simulation Study of Collective Phenomena in Dense Suspensions of Red Blood Cells under Shear
The rheology of dense red blood cell suspensions is investigated via computer simulations based on the lattice Boltzmann, the immersed boundary, and the finite element methods. The red blood cells are treated as extended and deformable particles immersed in the ambient fluid. In the first part of the work, the numerical model and strategies for stress evaluation are discussed. In the second part, the behavior of the suspensions in simple shear flow is studied for different volume fractions, particle deformabilities, and shear rates. Shear thinning behavior is recovered. The existence of a shear-induced transition from a tumbling to a tank-treading motion is demonstrated. The transition can be parameterized by a single quantity, namely the effective capillary number. It is the ratio of the suspension stress and the characteristic particle membrane stress. At the transition point, a strong increase in the orientational order of the red blood cells and a significant decrease of the particle diffusivity are observed. However, the average cell deformation shows no signature of the transition.
Advanced Computer Simulation Approaches for Soft Matter Sciences III
“Soft matter” is nowadays used to describe an increasingly important class of - terials that encompasses polymers, liquid crystals, molecular assemblies building hierarchical structures, organic-inorganic hybrids, and the whole area of colloidal science. Common to all is that ?uctuations, and thus the thermal energy k T and B entropy, play an important role. “Soft” then means that these materials are in a state of matter that is neither a simple liquid nor a hard solid of the type studied in hard condensed matter, hence sometimes many types of soft matter are also named “c- plex ?uids. ” Soft matter, either of synthetic or biological origin, has been a subject of physical and che...
Numerical Methods for Polymeric Systems
Polymers occur in many different states and their physical properties are strongly correlated with their conformations. The theoretical investigation of the conformational properties of polymers is a difficult task and numerical methods play an important role in this field. This book contains contributions from a workshop on numerical methods for polymeric systems, held at the IMA in May 1996, which brought together chemists, physicists, mathematicians, computer scientists and statisticians with a common interest in numerical methods. The two major approaches used in the field are molecular dynamics and Monte Carlo methods, and the book includes reviews of both approaches as well as applicat...
Millimeter-Wave Waveguides
CD-ROM contains: "modified Marcatili's and Goell'd methods."
Observation, Prediction and Simulation of Phase Transitions in Complex Fluids
Observation, Prediction and Simulation of Phase Transitions in Complex Fluids presents an overview of the phase transitions that occur in a variety of soft-matter systems: colloidal suspensions of spherical or rod-like particles and their mixtures, directed polymers and polymer blends, colloid--polymer mixtures, and liquid-forming mesogens. This modern and fascinating branch of condensed matter physics is presented from three complementary viewpoints. The first section, written by experimentalists, emphasises the observation of basic phenomena (by light scattering, for example). The second section, written by theoreticians, focuses on the necessary theoretical tools (density functional theory, path integrals, free energy expansions). The third section is devoted to the results of modern simulation techniques (Gibbs ensemble, free energy calculations, configurational bias Monte Carlo). The interplay between the disciplines is clearly illustrated. For all those interested in modern research in equilibrium statistical mechanics.
Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2
This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Computer Simulation Studies in Condensed-Matter Physics IX
Computer Simulation Studies in Condensed-Matter Physics IX covers recent developments in this field. This workshop was the ninth in this series and was held at the University of Georgia, March 4-9, 1996, and these proceedings form a record which is published with the goal of timely dissemination of the material to a wider audience. This volume is composed of three parts. The first section contains invited papers that deal with simulational studies of classical systems. The second section of the proceedings is devoted to invited papers on quantum systems, including new results for strongly correlated electron and quantum spin models. The final section comprises contributed presentations.
Rheology Applied in Polymer Processing
This book covers a wide range of topics in polymer rheology. These are: Basic Principles, parameters, systems and applied mathematical models used in the rheological studies Melt flow analysis of different non-Newtonian fluids in laminar flow, transition between laminar and turbulent flow and modified Reynolds number The effects of different physical and molecular parameters on purely viscous rheological response of polymer melts and solutions Principles of rheometery and different types of viscometers and on-line rheometers The static and dynamic viscoelastic response of the polymer melts and solutions, viscoelasticity, mechanical models and Boltzmann superposition principle Molecular struc...
High Performance Computing in Science and Engineering '10
This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2010. The reports cover all fields of computational science and engineering, ranging from CFD to computational physics and chemistry to computer science, with a special emphasis on industrially relevant applications. Presenting results for both vector systems and microprocessor-based systems, the book makes it possible to compare the performance levels and usability of various architectures. As HLRS operates the largest NEC SX-8 vector system in the world, this book gives an excellent insight into the potential of vector systems, covering the main methods in high performance computing. Its outstanding results in achieving the highest performance for production codes are of particular interest for both scientists and engineers. The book includes a wealth of color illustrations and tables.
