Articles liés à Computational Materials Science of Polymers
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Synopsis
An approach to the quantitative ysis 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 repeat 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 intermolear 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 calating more than 50 fundamental physical and chemical constants of linear and network polymers as well as low molear 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.
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