caa a22 4500 378903063 CHVBK 20180305123522.0 cr unu---uuuuu 161128e20041201xx s 000 0 eng 10.1515/epoly.2004.4.1.13 doi (NATIONALLICENCE)gruyter-10.1515/epoly.2004.4.1.13 Solvation of poly(methyl acrylate) and poly(vinyl acetate) by CO2 studied via atomistic Monte Carlo simulation techniques [Elektronische Daten] [Sabine Beuermann, Michael Buback, Marco Drache, Dorit Nelke, Gudrun Schmidt-Naake] The differences in solubility of poly(vinyl acetate) (PVAc) and poly(methyl acrylate) (PMA) were addressed by applying atomistic Monte Carlo simulation techniques. Polymer segments consisting of nine monomer units serve as model compounds for polymer chains. As a measure of intermolecular interactions with the solvent environment, cohesion energies of the polymer segments embedded in either the corresponding monomer or in CO2 were calculated. Only in case of PMA segments in CO2 environment, specific interactions between polymer segments were identified. This finding is in agreement with experimental results on phase behaviour and propagation kinetics. © 2013 by Walter de Gruyter GmbH & Co. Beuermann Sabine Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut Buback Michael Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut Drache Marco Technische Universität Clausthal, Institut für Technische Chemie, Erzstraße 18, 38678 Clausthal-Zellerfeld, Germany aut Nelke Dorit Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut Schmidt-Naake Gudrun Technische Universität Clausthal, Institut für Technische Chemie, Erzstraße 18, 38678 Clausthal-Zellerfeld, Germany aut e-Polymers De Gruyter 4/1(2004-12-01), 13-19 2197-4586 4:1<13 2004 4 epoly https://doi.org/10.1515/epoly.2004.4.1.13 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1515/epoly.2004.4.1.13 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Beuermann Sabine Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut NATIONALLICENCE 700 1- Buback Michael Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut NATIONALLICENCE 700 1- Drache Marco Technische Universität Clausthal, Institut für Technische Chemie, Erzstraße 18, 38678 Clausthal-Zellerfeld, Germany aut NATIONALLICENCE 700 1- Nelke Dorit Georg-August Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Germany aut NATIONALLICENCE 700 1- Schmidt-Naake Gudrun Technische Universität Clausthal, Institut für Technische Chemie, Erzstraße 18, 38678 Clausthal-Zellerfeld, Germany aut NATIONALLICENCE 773 0- e-Polymers De Gruyter 4/1(2004-12-01), 13-19 2197-4586 4:1<13 2004 4 epoly CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter