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Computational Materials Science of Polymers

	Computational Materials Science Of Polymers by A . A. Askadskii
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Description: 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: Introduction • Brief information on types of polymers and their chemical structure • Packing of macromolecules and polymers density • Increments method and basic physical assumptions • Relationship between free volume of polymers, coefficient of molecular packing and porous structure • Temperature coefficient of volumetric expansion • Glass transition temperature of polymers • Thermomechanical and other methods of evaluation of the glass transition temperature of polymers • Mechanism of glass transition • Calculation of the glass transition temperature of linear polymers • Influence of plasticization on the glass transition temperature of polymers • Calculation of the glass transition temperature of polymer networks • Temperature of transition into the viscous flow state for amorphous polymers • Estimation of temperature of transition into the viscous flow state of polymers • Dependence of Newtonian viscosity on molecular mass of polymer in a wide range of its change • Melting point of polymers • Temperature of onset of intense thermal degradation of polymers • Optical and opto-mechanical properties of polymers • Refractive index • Stress-optical coefficient • Dielectric constant of polymers and organic solvents • Equilibrium rubbery modulus for polymer networks • Calculations of the equilibrium modulus • Heteromodular and gradient-modulus polymers • Description of relaxation processes in polymers • Stress relaxation • Sorption and swelling processes • Solubility of polymers • Specific cohesive energy of organic liquids and polymers. Solubility parameter of Hildebrand • Solubility criterion • Influence of molecular mass and degree of macromolecules orientation on the solubility • Surface properties of organic liquids and polymers • Surface tension of organic liquids • Surface tension of polymers • Miscibility of polymers • Influence of the end groups on the properties of polymers • Thermal physical properties of polymers • Heat capacity • Temperature conductivity and heat conductivity • 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 • Scheme of formation of super-molecular structure • Calculation method of evaluation of dimensions of elements of super-molecular structure of polymers • Phase state of polymers as a result of formation of the super- molecular structure by one-cavity bond hyperboloid • References • Subject IndexISBN - 9788130909356

Pages : 704