Theoretical Models and Simulations of Polymer Chains


This article discusses theoretical models and simulations of polymer chains. The first part of the article reviews various theoretical models for polymer chains such as freely jointed chains, freely rotating chains (including worm-like chains), and chains with fixed bond angles and independent rotational potentials and chains with interdependent potentials, including rotational isomeric state approximation. The second part presents various theories of polymer networks like affine network model, phantom network theory, and statistical theories of real networks. Scattering from polymer chains is also briefly presented. The third part of this article covers computer simulations of polymer chains. Methods of simulation of chains on lattices are presented and the equivalence between lattice chains and off-lattice chain models is discussed. The simulation of excluded volume effect in a single chain is examined. The polymer chain collapse from random coil to dense globular state, and simulations of dense polymeric systems are discussed.

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Theoretical Models and Simulations of Polymer Chains
Book Title
Physical Properties of Polymers Handbook
Book DOI
Chapter DOI
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  • James E. Mark Send Email (1)
  • Editor Affiliation
  • 1 Department of Chemistry, University of Cincinnati, Crosley Tower, Martin Luther King Drive, 45221-0172, Cincinnati, OH
  • Authors
  • Andrzej Kloczkowski Send Email (2)
  • Andrzej Kolinski Send Email (3)
  • Author Affiliation
  • 2 L.H. Baker Center for Bioinformatics and Biological Statistics, Iowa State University, 50011, Ames, IA
  • 3 Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland
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