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Monte Carlo Applications in Polymer Science by W. Bruns

Monte Carlo Applications in Polymer Science

by W. Bruns
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Book cover type: Paperback
  • ISBN13: 9783540111658
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Springer
  • Publisher Imprint: Springer
  • Publication Date:
  • Pages: 179
  • Original Price: EUR 49.99
  • Language: English
  • Edition: N/A
  • Item Weight: 347 grams
  • BISAC Subject(s): Chemistry / Physical & Theoretical, Materials Science / General, and Textiles & Polymers

The aim of this chapter is to discuss in detail the Monte Carlo algorithms developed to compute the sequence distributions in polymers. Because stereoregular polymers constitute a unique form of copolymer, the stereosequence distributions in vinyl homopolymers and the sequence distributions in copolymers can be computed using the same algorithms. Also included is a brief review of probabilistic models (i. e., Bernoulli trials and Markov chains) frequently used to compute the sequence distribtuion. The determination of sequence distributions is important for the under- standing of polymer physical properties, to compute the monomer reactivity para- meters and to discriminate among polymerization mechanisms. 2. 2. Short review of analytical models, Monte Carlo algorithms and computer programs. l A Bernoullian model was developed by Price. Within this model the probability of a given state of the system is independent of the previous state and does not condition the next state. The Bernoullian behaviour has been shown 24 to describe cls-trans distributions among 1, 4 additions in polybutadienes -, 5 the comonomer distribution in ethylene-vinyl acetate copolymer, and configura- 6 tional distributions in polystyrene, poly (vinyl chloride)7, poly (vinyl alcohol)7 Consider the binary copolymerization: 1, J=1,2 (1) where - MI*, I = 1,2, is an ionic or radical polymeric chain end, and M, J = 1,2, J is a monomer. Because the final state (i. e.

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