Monte Carlo and Molecular Dynamics Simulations in Polymer Science
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.
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General Aspects of Computer Simulation Techniques and their Applications in Polymer Physics
2 Monte Carlo Methods for the SelfAvoiding Walk
Effects of LongRange Interactions
4 Entanglement Effects in Polymer Melts and Networks
5 Molecular Dynamics of Glassy Polymers
6 Monte Carlo Simulations of the Glass Transition of Polymers
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algorithm approximation beads behavior Binder blob bond fluctuation model bond length brush calculations center of mass chain length Chem chemical computer simulations configuration copolymers correlation critical critical exponent crosslinks crossover curve diffusion constant dimension discussed distance effects energy ensemble entanglement experimental exponent finite function glass transition grafting Grest hydrodynamic interface Kremer lattice model length scales Lett linear long chains Macromolecules Macromolecules 24 MD simulations mean-square membrane method molecular dynamics molecules monomer density monomers Monte Carlo Monte Carlo methods motion moves networks off-lattice order parameter persistence length phase Phys plot polyelectrolytes polymer polymer chain polymer melts potential predicted properties radius of gyration random regime relaxation reptation Rouse samples Section segments self-avoiding self-avoiding walk short chains shown in Fig solvent star structure factor surface temperature tethered theory tion tridecane vector walk