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• W311767449 abstract "This study focuses on atomistic simulations of polyesters, the main interest being in the performance of classical models. The Polymer Consistent Force Field (PCFF), developed for synthetic polymers, forms the basis for the simulations. The calculated properties of synthetic polymers depend strongly on the conformational statistics of the polymer chains, and the force field is, therefore, of crucial importance for the reliability of the simulations. Thus, the PCFF has been tested by comparing its results for model molecules of the polyesters studied with those of quantum mechanical ab initio and density functional theory (DFT) calculations regarding the rotational behaviour of typical bonds in these polyesters. The calculations showed that there were severe disagreements between the quantum mechanical and the PCFF studies, leading thus to re-optimisation of the particular torsion potentials of the PCFF. The quantum mechanical methods used were also compared, and though they gave mostly similar results, the DFT methods were found to underestimate some of the torsional barriers. The modified PCFF was shown to yield results in good agreement with experimental data for single chain properties of the selected polyesters (poly(methyl acrylate), poly(methyl metacrylate), poly(vinyl acetate) and some main chain polyesters having alkyl chains of various lengths between the carboxyl groups). The dependence of the RIS Metropolis Monte Carlo (RMMC) method, used for these property calculations, on different run parameters, such as cut-off for non-bonded interactions, was discussed in more detail. The RMMC method, using the original and modified PCFFs, was also used in studies on the flexibility of some polyesters, which are known to be biodegradable, i.e. of polylactic (PLA) and polyglycolic (PGA) acids and some of their copolymers. The original PCFF was found to reproduce the flexibilities of these polyesters in contradiction with the results obtained with the modified PCFF. Finally, the modified PCFF was applied to molecular dynamics simulations on the constructed amorphous models for PLA and PGA and some of their copolymers to study the probability for hydrolysis as the first stage of biodegradation. The main conclusion of this study is, that re-optimisation of the torsion parameters was necessary to reproduce the torsional behaviour obtained by QM methods. The modified PCFF can, thus, be reliably used in single chain property calculations and in studies on bulk material properties of polyesters containing structural units studied in this work." @default.
• W311767449 created "2016-06-24" @default.
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• W311767449 date "2001-05-01" @default.
• W311767449 modified "2023-09-26" @default.
• W311767449 title "AB INITIO AND DFT DERIVED POTENTIAL ENERGY FUNCTIONS IN SIMULATIONS OF SELECTED POLYESTERS BASED ON ATOMISTIC MODELS" @default.
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