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Monte Carlo simulations of chain dimensions and conformational properties of various poly(n-alkyl methacrylates) in solution
Published in
2008
Volume: 47
   
Issue: 6
Pages: 1075 - 1086
Abstract
Rotational Isomeric State (RIS) Metropolis Monte Carlo (RMMC) simulations of the conformational properties and chain dimensions of a series of chemically different poly(n-alkyl methacrylates) including poly(methyl methacrylate), poly(n-butyl methacrylate), poly(n-hexyl methacrylate), and poly(phenyl methacrylate), in the state were investigated, and (r2/M)1/2, (s2/M)1/2 and Cn were calculated and compared in order to obtain fundamental understanding of the influence of the chemical structure. Simulations were conducted for different molecular weights. Results obtained from the simulations are compared with experimentally obtained dimensions in the literature using the Mark-Houwink relationship as well as, in some cases, data available from direct determinations in solvents. Good agreement between simulation and experimental data was obtained. The backbone conformation is predominantly trans in these polymers. Increase in bulkiness and rigidity of the substituting acrylate side group results in an increase in trans and a decrease in gauche backbone conformer population. In the case of rotatable bonds in the side-group structure, increase in rigidity of the side group leads to a decrease in the trans population, although this effect is not uniformly observed.
About the journal
JournalJournal of Macromolecular Science, Part B: Physics
ISSN00222348
Open AccessNo
Concepts (24)
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    Abs resins
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    Alkylation
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    Chemical properties
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    Esters
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    Population statistics
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    Rigidity
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    Solvents
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    BUTYL METHACRYLATES
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    CHAIN DIMENSIONS
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    CHEMICAL STRUCTURES
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    CONFORMATIONAL PROPERTIES
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    DIRECT DETERMINATIONS
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    Experimental datum
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    GROUP STRUCTURES
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    HEXYL METHACRYLATES
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    METROPOLIS MONTE CARLO
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    Monte carlo simulation
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    Monte-carlo simulations
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    Poly(methyl methacrylate)
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    POLYMERS.
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    POLYMETHACRYLATE
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    ROTATIONAL ISOMERIC STATES
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    THETA SOLVENT
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    Monte carlo methods