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Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.
This book provides an introduction to lattice models of polymers. This is an important topic both in the theory of critical phenomena and the modelling of polymers. The first two chapters introduce the basic theory of random, directed and self-avoiding walks. The next two chapters develop and expand this theory to explore the self-avoiding walk in both two and three dimensions. Following chapters describe polymers near a surface, dense polymers, self-interacting polymers and branched polymers. The book closes with discussions of some geometrical and topological properties of polymers, and of self-avoiding surfaces on a lattice. The volume combines results from rigorous analytical and numerical work to give a coherent picture of the properties of lattice models of polymers. This book will be valuable for graduate students and researchers working in statistical mechanics, theoretical physics and polymer physics. It will also be of interest to those working in applied mathematics and theoretical chemistry.
The phase behaviour of lattice polymers and peptides, under various conditions, is investigated using Monte Carlo simulation. Wang-Landau sampling is used so that, in principle, phase diagrams can be determined from a single simulation. It is demonstrated that the pseudophase diagram for polymer molecules, in several environments, can be plotted when sampling only from the internal degrees of freedom, by determining an appropriate density of states. Several improvements to the simulation methods used are detailed. A new prescription for setting the modification factor in the Wang-Landau algorithm is described, tested and found, for homopolymers, to result in near optimum convergence throughout the simulation. Different methods of selecting moves from the pull move set are detailed, and their relative efficiencies determined. Finally, it is shown that results for a polymer in a slit with one attractive surface can be determined by sampling only from the internal degrees of freedom of a lattice polymer. Adsorption of lattice polymers and peptides is investigated by determining pseudophase diagrams for individual molecules. The phase diagram for a homopolymer molecule, near a surface with a pattern of interaction, is determined, with a pseudophase identified where the polymer is commensurate with the pattern. For an example lattice peptide, the existence of the new pseudophase is found to depend on whether both hydrophobic and polar beads are attracted to the surface. The phase diagram for a ring polymer under applied force, with variable solvent quality, is determined for the first time. The effect, on the phase diagram, of topological knots in the ring polymer is investigated. In addition to eliminating pseudophases where the polymer is flattened into a single layer, it is found that non-trivial knots result in additional pseudophases for tensile force.
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
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.