RIS Metropolis Monte Carlo studies on some aliphatic main chain and side group polyesters

Johanna Blomqvist (Corresponding Author), Berit Mannfors, Lars-Olof Pietilä

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Structure related single chain properties of polyesters with isolated carboxyl groups have been studied to test the performance of the RIS Metropolis Monte Carlo (RMMC) method. The mean square end-to-end distances, radii of gyration, characteristic ratios and persistence lengths have been calculated for poly(methyl acrylate), poly(methyl metacrylate), poly(vinyl acetate) and for some aliphatic main chain polyesters having alkyl chains of various lengths between the carboxyl groups. The PCFF force field, modified by the authors in a recent study on some model molecules for the polyesters in question, has been used in the generation of chain conformations. The effect of the choice of run parameters (i.e. the cut-off limit for nonbonded interactions and chain length) on the results is discussed in more detail. The characteristic ratios calculated with the RMMC method using the PCFF force field with the refined torsion potentials agree well with the experimental values. The dependence of the calculated characteristic ratios on the tacticity of the chain in poly(methyl metacrylate) is found to follow experimental behavior.
Original languageEnglish
Pages (from-to)109-116
Number of pages8
JournalPolymer
Volume42
Issue number1
DOIs
Publication statusPublished - 2001
MoE publication typeA1 Journal article-refereed

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Polyesters
Monte Carlo methods
Chain length
Torsional stress
Conformations
Molecules

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Blomqvist, Johanna ; Mannfors, Berit ; Pietilä, Lars-Olof. / RIS Metropolis Monte Carlo studies on some aliphatic main chain and side group polyesters. In: Polymer. 2001 ; Vol. 42, No. 1. pp. 109-116.
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abstract = "Structure related single chain properties of polyesters with isolated carboxyl groups have been studied to test the performance of the RIS Metropolis Monte Carlo (RMMC) method. The mean square end-to-end distances, radii of gyration, characteristic ratios and persistence lengths have been calculated for poly(methyl acrylate), poly(methyl metacrylate), poly(vinyl acetate) and for some aliphatic main chain polyesters having alkyl chains of various lengths between the carboxyl groups. The PCFF force field, modified by the authors in a recent study on some model molecules for the polyesters in question, has been used in the generation of chain conformations. The effect of the choice of run parameters (i.e. the cut-off limit for nonbonded interactions and chain length) on the results is discussed in more detail. The characteristic ratios calculated with the RMMC method using the PCFF force field with the refined torsion potentials agree well with the experimental values. The dependence of the calculated characteristic ratios on the tacticity of the chain in poly(methyl metacrylate) is found to follow experimental behavior.",
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RIS Metropolis Monte Carlo studies on some aliphatic main chain and side group polyesters. / Blomqvist, Johanna (Corresponding Author); Mannfors, Berit; Pietilä, Lars-Olof.

In: Polymer, Vol. 42, No. 1, 2001, p. 109-116.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

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AU - Mannfors, Berit

AU - Pietilä, Lars-Olof

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N2 - Structure related single chain properties of polyesters with isolated carboxyl groups have been studied to test the performance of the RIS Metropolis Monte Carlo (RMMC) method. The mean square end-to-end distances, radii of gyration, characteristic ratios and persistence lengths have been calculated for poly(methyl acrylate), poly(methyl metacrylate), poly(vinyl acetate) and for some aliphatic main chain polyesters having alkyl chains of various lengths between the carboxyl groups. The PCFF force field, modified by the authors in a recent study on some model molecules for the polyesters in question, has been used in the generation of chain conformations. The effect of the choice of run parameters (i.e. the cut-off limit for nonbonded interactions and chain length) on the results is discussed in more detail. The characteristic ratios calculated with the RMMC method using the PCFF force field with the refined torsion potentials agree well with the experimental values. The dependence of the calculated characteristic ratios on the tacticity of the chain in poly(methyl metacrylate) is found to follow experimental behavior.

AB - Structure related single chain properties of polyesters with isolated carboxyl groups have been studied to test the performance of the RIS Metropolis Monte Carlo (RMMC) method. The mean square end-to-end distances, radii of gyration, characteristic ratios and persistence lengths have been calculated for poly(methyl acrylate), poly(methyl metacrylate), poly(vinyl acetate) and for some aliphatic main chain polyesters having alkyl chains of various lengths between the carboxyl groups. The PCFF force field, modified by the authors in a recent study on some model molecules for the polyesters in question, has been used in the generation of chain conformations. The effect of the choice of run parameters (i.e. the cut-off limit for nonbonded interactions and chain length) on the results is discussed in more detail. The characteristic ratios calculated with the RMMC method using the PCFF force field with the refined torsion potentials agree well with the experimental values. The dependence of the calculated characteristic ratios on the tacticity of the chain in poly(methyl metacrylate) is found to follow experimental behavior.

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