Simulation Methods for Polymers
Editat de Michael Kotelyanskii, Doros N. Theodorouen Limba Engleză Paperback – 9 dec 2019
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Specificații
ISBN-13: 9780367446574
ISBN-10: 036744657X
Pagini: 622
Dimensiuni: 170 x 245 mm
Greutate: 0.45 kg
Ediția:1
Editura: CRC Press
Colecția CRC Press
ISBN-10: 036744657X
Pagini: 622
Dimensiuni: 170 x 245 mm
Greutate: 0.45 kg
Ediția:1
Editura: CRC Press
Colecția CRC Press
Public țintă
Professional Practice & DevelopmentCuprins
1. Background I: Calculating Single-Chain Properties 2. Rotational Isomeric State (RIS) Calculations, with an Illustrative Application to Head-to-Head, Tail-to-Tail Polypropylene 3. Single Chain in Solution II: Lattice-Chain Monte Carlo Simulations 4. Polymer Models on the Lattice 5. Simulations on the Completely Occupied Lattice III: Molecular Dynamics 6. Molecular Dynamics Simulations of Polymers IV: Off-Lattice Monte Carlo Methods 7. Configurational Bias Techniques for Simulation of Complex Fluids V: Charged Polymer Systems 8. Molecular Simulations of Charged Polymers VI: Calculating Chemical Potential and Free-Energy, Phase Equilibria 9. Gibbs Ensemble and Histogram Reweighting Grand Canonical Monte Carlo Methods 10. Gibbs Ensemble Molecular Dynamics VII: Polymer Crystals 11. Modeling of Polymer Crystals VIII: Atomistic Simulations of Amorphous Polymers 12. Plastic Deformation of Bisphenol-A-Polycarbonate: Applying an Atomistic-Continuum Model 13. Polymer Melt Dynamics 14. Sorption and Diffusion of Small Molecules Using Transition-State Theory IX: Bridging Length- and Time-Scales 15. Coarse-Graining Techniques 16. CONNFFESSIT: Simulating Polymer Flow 17. Simulation of Polymers by Dissipative Particle Dynamics 18. Dynamic Mean-Field DFT Approach for Morphology Development
Notă biografică
Kotelyanskii, Michael; Theodorou, Doros N.
Descriere
This book focuses on the simulation of bulk amorphous polymers and their properties. It is intended to help students and research practitioners in academia and industry become active players in the fascinating and rapidly expanding field of modeling and simulation of polymeric materials.