Monte Carlo simulation of sequence distributions in step growth copolymerization

✍ Scribed by A.F. Johnson; K.F. O'Driscoll

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 448 KB
• Volume: 20
• Category: Article
• ISSN: 0014-3057
• DOI: 10.1016/0014-3057(84)90081-8

✦ Synopsis

A Monte Carlo simulation method is described tk)r irreversible linear copolycondensation reactions of the type AA + BB + XY ~ copolymer when functional groups A or B react only with X or Y. The simulation is capable of providing information not only on copolymer molecular weight distribution but also on the size distribution of sequences within the copolymer. The method is equally applicable to addition copolymerizations which conform to step growth kinetics; the influence of" functional group reactivity, reactant composition and conversion on sequence size distribution is illustrated by reference to the synthesis of linear segmented copolyurethanes. It is shown that kinetic factors are unimportant in determining intra-chain sequences compared with the relative amounts of the coreactants and that under most circumstances the mean sequence length will be <4. The practical implications of the findings for polyurethane synthesis are outlined. The method of simulation is conceptually simple and has been implemented on a microcomputer. The merits and deficiencies of the technique are described.