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Monte Carlo simulation studies of polymer systems
Author(s) -
Zifferer Gerhard,
Petrik Thomas,
Neubauer Brigitte,
Olaj Oskar Friedrich
Publication year - 2002
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/1521-3900(200205)181:1<331::aid-masy331>3.0.co;2-6
Subject(s) - monte carlo method , statistical physics , polymer , lattice (music) , macromolecule , molecule , monte carlo molecular modeling , solvent , dynamic monte carlo method , materials science , computer science , physics , chemistry , markov chain monte carlo , mathematics , statistics , organic chemistry , acoustics , composite material , quantum mechanics , biochemistry
Polymers molecules in solution or melt are more or less flexible and continuously change their shape and size. Thus, characteristic properties of the system fluctuate around statistical mean values which are dependent on the concentration of the solution, on the quality of the solvent used, and on the specific structure of the molecules, e.g. linear or star‐branched. The most direct approach to these quantities on a molecular level are computer simulations. Due to restrictions of computer power fully atomistic simulations of macromolecules are presently still at the beginning but several arguments justify the use of simplified models. The most efficient way dealing with polymer systems are Monte Carlo simulations based on lattice chains, at least as long as static properties are of interest only. In the present paper a short introduction to the field is given and selected examples are presented in order to demonstrate the usefulness of these methods.