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Computational Materials Science of Polymers 1st Edition by Askadskii ISBN 1898326622 9781898326625

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Computational Materials Science of Polymers 1st edition Edition A A Askadskii Digital Instant Download

Author(s): A A Askadskii
ISBN(s): 9781898326625, 1898326622
Edition: 1st edition
File Details: PDF, 4.57 MB
Year: 2003
Language: english
SKU: EB-1125226 Category: Tag:

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Product details:
ISBN 10: 1898326622 
ISBN 13: 9781898326625
Author: A. A. Askadski

An approach to the quantitative analysis of the effect of the chemical structure of linear and network polymers on their properties is described. The approach is based on the representation of the repeating unit of the polymer in the form of a set of an harmonic oscillators which describe the thermal motion of atoms in the field of intra- and intermolecular forces, including weak dispersion forces, dipole-dipole interactions, hydrogen and valency bonds. Computer programs based on this approach are also presented. They can be used for calculating more than 50 fundamental physical and chemical constants of linear and network polymers as well as low molecular liquids. The programs make it possible to solve a direct problem, i.e. quantitative evaluation of the physical properties of polymers based on their chemical nature, and a reverse problem, i.e. computer synthesis of polymers with the prescribed physical properties.

Computational Materials Science of Polymers 1st Edition Table of contents:

Chapter 1: Introduction to Polymer Science

  • 1.1 Overview of Polymers and Their Classification
  • 1.2 Basic Polymer Chemistry and Physics
  • 1.3 Structure-Property Relationships in Polymers
  • 1.4 The Role of Computational Methods in Polymer Science

Chapter 2: Theoretical Foundations of Computational Materials Science

  • 2.1 Principles of Computational Materials Science
  • 2.2 Classical vs. Quantum Approaches in Polymer Modeling
  • 2.3 Statistical Mechanics and Thermodynamics of Polymers
  • 2.4 The Role of Simulation in Predicting Material Behavior

Chapter 3: Computational Methods for Polymer Modeling

  • 3.1 Molecular Dynamics Simulations
  • 3.2 Monte Carlo Simulations
  • 3.3 Density Functional Theory (DFT) in Polymer Science
  • 3.4 Coarse-Grained Models for Large-Scale Polymer Systems
  • 3.5 Hybrid Methods: Combining Approaches for Efficiency

Chapter 4: Polymer Structures and Morphology

  • 4.1 Polymer Conformations and Chain Structures
  • 4.2 Crystalline and Amorphous Polymers: Computational Approaches
  • 4.3 Polymers in Solution and Melt: Structural Properties
  • 4.4 Influence of Molecular Weight and Architecture on Polymer Morphology

Chapter 5: Thermodynamic Properties of Polymers

  • 5.1 Heat Capacity and Entropy of Polymers
  • 5.2 Polymer Glass Transition and Melting Behavior
  • 5.3 Phase Transitions in Polymers: Computational Methods
  • 5.4 Polymer Blends and Alloys: Thermodynamic Modeling

Chapter 6: Mechanical and Structural Properties

  • 6.1 Elasticity and Deformation Behavior of Polymers
  • 6.2 Yielding and Fracture Mechanics of Polymers
  • 6.3 Stress-Strain Relationships in Polymer Materials
  • 6.4 Computational Prediction of Mechanical Properties of Polymers

Chapter 7: Polymer Interfaces and Surfaces

  • 7.1 Polymer-Surface Interactions: Theoretical Models
  • 7.2 Surface Energy and Wettability of Polymers
  • 7.3 Computational Studies of Polymer Coatings and Thin Films
  • 7.4 Nanostructuring of Polymers: Theoretical Insights

Chapter 8: Polymers in the Presence of External Fields

  • 8.1 Polymers in Electric and Magnetic Fields
  • 8.2 Computational Approaches for Polymers Under Stress
  • 8.3 Polymer Behavior in Flow and Shear Fields
  • 8.4 Effects of External Forces on Polymer Conformations

Chapter 9: Polymer Nanocomposites and Hybrid Materials

  • 9.1 Modeling Polymer-Nanoparticle Interactions
  • 9.2 Structure and Properties of Polymer Nanocomposites
  • 9.3 Computational Studies of Polymer Blends with Nanofillers
  • 9.4 Applications of Polymer Nanocomposites: From Theory to Practice

Chapter 10: Advanced Topics in Computational Polymer Science

  • 10.1 Self-Assembly of Polymers
  • 10.2 Polymers at the Nanoscale: Simulation Techniques and Applications
  • 10.3 Smart Polymers and Responsive Materials
  • 10.4 Computational Studies of Biodegradable and Biocompatible Polymers

Chapter 11: Applications of Computational Polymer Science

  • 11.1 Polymer Engineering and Design of New Materials
  • 11.2 Polymers in Electronics and Photonics
  • 11.3 Polymers for Biomedical Applications
  • 11.4 Computational Design of Polymers for Environmental Sustainability

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Askadskii,Computational Materials,Polymers