This book lays out a vision for a coherent framework for understanding complex systems. By developing the genuine idea of Brownian agents, the author combines concepts from informatics, such as multiagent systems, with approaches of statistical many-particle physics. It demonstrates that Brownian agent models can be successfully applied in many different contexts, ranging from physicochemical pattern formation to swarming in biological systems.
This open access book, published in the Soft and Biological Matter series, presents an introduction to selected research topics in the broad field of flowing matter, including the dynamics of fluids with a complex internal structure -from nematic fluids to soft glasses- as well as active matter and turbulent phenomena. Flowing matter is a subject at the crossroads between physics, mathematics, chemistry, engineering, biology and earth sciences, and relies on a multidisciplinary approach to describe the emergence of the macroscopic behaviours in a system from the coordinated dynamics of its microscopic constituents. Depending on the microscopic interactions, an assembly of molecules or of mesoscopic particles can flow like a simple Newtonian fluid, deform elastically like a solid or behave in a complex manner. When the internal constituents are active, as for biological entities, one generally observes complex large-scale collective motions. Phenomenology is further complicated by the invariable tendency of fluids to display chaos at the large scales or when stirred strongly enough. This volume presents several research topics that address these phenomena encompassing the traditional micro-, meso-, and macro-scales descriptions, and contributes to our understanding of the fundamentals of flowing matter. This book is the legacy of the COST Action MP1305 “Flowing Matter”.
This book lays out a vision for a coherent framework for understanding complex systems. By developing the genuine idea of Brownian agents, the author combines concepts from informatics, such as multiagent systems, with approaches of statistical many-particle physics. It demonstrates that Brownian agent models can be successfully applied in many different contexts, ranging from physicochemical pattern formation to swarming in biological systems.
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
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.
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.
All living organisms consist of soft matter. For this reason alone, it is important to be able to understand and predict the structural and dynamical properties of soft materials such as polymers, surfactants, colloids, granular matter and liquids crystals. To achieve a better understanding of soft matter, three different approaches have to be integrated: experiment, theory and simulation. This book focuses on the third approach — but always in the context of the other two.
"Are there common phenomena and laws in the dynamic behavior of granular materials, traffic, and socio-economic systems?" The answers given at the international workshop "Traffic and Granular Flow '99" are presented in this volume. From a physical standpoint, all these systems can be treated as (self)-driven many-particle systems with strong fluctuations, showing multistability, phase transitions, non-linear waves, etc. The great interest in these systems is due to several unexpected new discoveries and their practical relevance for solving some fundamental problems of today's societies. This includes intelligent measures for traffic flow optimization and methods from "econophysics" for stabilizing (stock) markets.
During the past twenty years, a broad spectrum of theories and methods have been developed in physics, chemistry and molecular biology to explain structure formation in complex systems. These methods have been applied to many different fields such as economics, sociology and town planning, and this book reflects the interdisciplinary nature of complexity and self-organisation. The main focus is on the emergence of collective phenomena from individual or microscopic interactions. Presents a wide-ranging overview from fundamental aspects of the evolution of complexity, to applications in biology, ecology, sociology, economics, and urban structure formation.
The term active fluids refers to motions that are created by transforming energy from the surroundings into directed motion. There are many examples, both natural and synthetic, including individual swimming bacteria or motile cells, drops and bubbles that move owing to surface stresses (so-called Marangoni motions), and chemical- or optical-driven colloids. Investigations into active fluids provide new insights into non-equilibrium systems, have the potential for novel applications, and open new directions in physics, chemistry, biology and engineering. This book provides an expert introduction to active fluids systems, covering simple to complex environments. It explains the interplay of chemical processes and hydrodynamics, including the roles of mechanical and rheological properties across active fluids, with reference to experiments, theory, and simulations. These concepts are discussed for a variety of scenarios, such as the trajectories of microswimmers, cell crawling and fluid stirring, and apply to collective behaviours of dense suspensions and active gels. Emerging avenues of research are highlighted, ranging from the role of active processes for biological functions to programmable active materials, showcasing the exciting potential of this rapidly-evolving research field.
