Матметоды и моделирование в химии
Химия и химическая промышленность
  • формат pdf
  • размер 4.81 МБ
  • добавлен 31 января 2012 г.
Kotelyanskii M., Theodorou D.N. (Eds.) Simulation Methods for Polymers
Marcel Dekker, 2004, 602 pages, ISBN: 0824702476

The only comprehensive source to delineate the technical steps and efficacy of contemporary polymer simulation methods using a highly instructive, easy-to-grasp format, Simulation Methods for Polymers offers a logical sequence of polymer physics background, methods, calculations, and application guidelines—including coverage of recently developed techniques and algorithms for modeling and simulation.

Calculating Single-Chain Properties
Rotational Isomeric State (RIS) Calculations, with an Illustrative Application to Head-to-Head, Tail-to-Tail Polypropylene
Single Chain in Solution

Lattice-Chain Monte Carlo Simulations
Polymer Models on the Lattice
Simulations on the Completely Occupied Lattice

Molecular Dynamics
Molecular Dynamics Simulations of Polymers

Off-Lattice Monte Carlo Methods
Configurational Bias Techniques for Simulation of Complex Fluids

Charged Polymer Systems
Molecular Simulations of Charged Polymers

Calculating Chemical Potential and Free-Energy, Phase Equilibria
Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods
Gibbs Ensemble Molecular Dynamics

Polymer Crystals
Modeling of Polymer Crystals

Atomistic Simulations of Amorphous Polymers
Plastic Deformation of Bisphenol-A-Polycarbonate: Applying an Atomistic-Continuum Model
Polymer Melt Dynamics
Sorption and Diffusion of Small Molecules Using Transition-State Theory

Bridging Length- and Time-Scales
Coarse-Graining Techniques
CONNFFESSIT: Simulating Polymer Flow
Simulation of Polymers by Dissipative Particle Dynamics
Dynamic Mean-Field DFT Approach for Morphology Development
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