Computational Materials Science of Polymers

Usually, analysis of the structure and properties of copolymers was performed for the systems containing two components. It has been was performed much less frequently for triple copolymers. In this appendix, applicability of the approach, described in the present monograph, to analysis of the structure and properties of copolymers containing from three to five copolymers will be discussed. Simultaneously, let us compare experimental and calculated values of the physical characteristics for both homopolymers and homopolymer-based multicomponent copolymers.
To analyze the properties of multicomponent copolymers, six monomers are chosen in ref. [39], used in reactions of polymerization and copolymerization: methyl methacrylate (MMA), butyl methacrylate (BMA), butyl acrylate (BA), n-nonyl acrylate (NA), 2-ethylhexyl acrylate (EHA), and n-heptyl acrylate (HA). Homopolymers and copolymers based on these compounds are fully amorphous high-molecular substances, which are easily formed in a block and suitable for investigation of thermal and optical characteristics. Indicated in Table A-4-1 is the composition of five copolymers synthesized in ref. [39]. Calculation of the glass transition temperature T g for multicomponent copolymers is performed by equations (IV.55) and (IV.57). The first of these equations for calculation of the glass transition temperature of copolymers requires no understanding of the experimental glass transition temperatures of homopolymers. Equation (IV.57) contains values of glass transition temperature of homopolymers, for calculation of T g of copolymers experimental values of T g for appropriate homopolymers being used.
| Copolymer | Molar parts of units in copolymer | ||
|---|---|---|---|
| MMA | BMA | BA | NA |