Cambridge International Science Publishing
COMPUTATIONAL MATERIALS SCIENCE OF POLYMERS
A.A. Askadskii
Institute of Organo-Element Compounds, Russian Academy of Sciences
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 anharmonic 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.
Contents
Preface
Introduction
Chapter I. Brief information on types of polymers
and their chemical structure
Chapter II. Packing of macromolecules
and polymers density
II.1. Increments method and basic physical
assumptions
II.2. Relationship between free volume of polymers, coefficient
of molecular packing and porous structure
Chapter III. Temperature
coefficient of volumetric expansion
Chapter IV. Glass transition
temperature of polymers
IV.1. Thermomechanical and other methods of
evaluation of the glass transition temperature of polymers
IV.2. Mechanism
of glass transition
IV.3. Calculation of the glass transition temperature
of linear polymers
IV.4. Influence of plasticization on the glass
transition temperature of polymers
IV.5. Calculation of the glass
transition temperature of polymer networks
Chapter V. Temperature of
transition into the viscous flow state for amorphous polymers
V.1.
Estimation of temperature of transition into the viscous flow state of polymers
V.2. Dependence of Newtonian viscosity on molecular mass of polymer in a
wide range of its change
Chapter VI. Melting point of polymers
Chapter VII. Temperature of onset of intense thermal degradation of
polymers
Chapter VIII. Optical and opto-mechanical properties of
polymers
VIII.1. Refractive index
VIII.2. Stress-optical
coefficient
Chapter IX. Dielectric constant of polymers and organic
solvents
Chapter X. Equilibrium rubbery modulus for polymer
networks
X.1. Calculations of the equilibrium modulus
X.2.
Heteromodular and gradient-modulus polymers
Chapter XI. Description of
relaxation processes in polymers
XI.1. Stress relaxation
XI.2.
Sorption and swelling processes
Chapter XII. Solubility of polymers
XII.1. Specific cohesive energy of organic liquids and polymers. Solubility
parameter of Hildebrand
XII.2. Solubility criterion
XII.3. Influence of
molecular mass and degree of macromolecules orientation on the
solubility
Chapter XIII. Surface properties of organic liquids and
polymers
XIII.1. Surface tension of organic liquids
XIII.2. Surface
tension of polymers
Chapter XIV. Miscibility of polymers
Chapter XV. Influence of the end groups on the properties of
polymers
Chapter XVI. Thermal physical properties of
polymers
XVI.1. Heat capacity
XVI.2. Temperature conductivity and
heat conductivity
Chapter XVII. Molecular design and computer synthesis
of polymers with predetermined properties
Appendices
Appendix 1. Examples of solution of direct problem of polymers
synthesis
Appendix 2. Examples of solving the reverse problem of
polymers synthesis
Appendix 3. The example of solving the complex problem -
analysis of chemical structure of phenol formaldehyde resin
Appendix 4.
Application of the approach to multicomponent copolymers
Appendix 5.
Influence of strong intermolecular interaction occurring between two dissimilar
polymers on their miscibility
Appendix 6. On formation of super-molecular
structures in amorphous polymers
1. Scheme of formation of
super-molecular structure
2. Calculation method of evaluation of dimensions
of elements of super-molecular structure of polymers
3. Phase state of
polymers as a result of formation of the super- molecular structure by
one-cavity bond hyperboloid
References
Subject
Index
