Application of computer simulation techniques to macromolecular theories

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


A computer simulation method is suggested as a technique for the verification of molecular theories. The method is applied to a three-bead-two-rod model commonly used for modeling polymer molecules. A discrete model is developed and an algorithm for the generation of an equilibrium probability distribution function for the angle between the two rods is formulated. The results tend to support the predictions of equilibrium statistical mechanics when formulated with constraints, rather than the predictions of random walk statistics when constraints are not included in the initial formulation.

Original languageEnglish
Pages (from-to)155-160
Number of pages6
JournalComputers and Chemistry
Issue number3
StatePublished - 1 Jan 1977
Externally publishedYes

ASJC Scopus subject areas

  • Biotechnology
  • Applied Microbiology and Biotechnology
  • General Chemical Engineering


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