{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,28]],"date-time":"2026-03-28T03:17:49Z","timestamp":1774667869285,"version":"3.50.1"},"reference-count":30,"publisher":"AIP Publishing","issue":"11","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2006,9,21]]},"abstract":"<jats:p>The influence of an applied microwave field on the dynamics of methylamine-dichloromethane (DCM) mixtures bound within atactic polystyrene (a-PS) over a range of polymer densities from 30to94wt% polymer was examined using atomistic molecular dynamics simulations. This study is an extension of previous studies on methylamine transport in relatively polar polystyrene solutions of methanol and dimethylformamide [M. J. Purdue et al., J. Chem. Phys.\u2008124, 204904 (2006)]. A direct comparison is made across the three types of polystyrene solutions. Consideration is given to both solvent and reagent transport within the polymer solutions under zero-field conditions and in an external electromagnetic field in the canonical ensemble (NVT) at 298.0K. Various frequencies up to 104GHz and a rms electric field intensity of 0.1V\u2215\u00c5 were applied. The simulation studies were validated by comparison of the simulated zero-field self-diffusion coefficients of DCM in a-PS with those obtained using pulsed-gradient spin-echo NMR spectrometry. Athermal effects of microwave fields on solute transport behavior within polymer solutions are discussed.<\/jats:p>","DOI":"10.1063\/1.2353112","type":"journal-article","created":{"date-parts":[[2006,9,27]],"date-time":"2006-09-27T22:22:36Z","timestamp":1159395756000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["A comparative study of the properties of polar and nonpolar solvent\/solute\/polystyrene solutions in microwave fields via molecular dynamics"],"prefix":"10.1063","volume":"125","author":[{"given":"Mark J.","family":"Purdue","sequence":"first","affiliation":[{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J. M. D.","family":"MacElroy","sequence":"additional","affiliation":[{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D. F.","family":"O\u2019Shea","sequence":"additional","affiliation":[{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"},{"name":"University College Dublin UCD School of Chemical and Bioprocess Engineering, , Belfield, Dublin 4, Ireland; The Centre for Synthesis and Chemical Biology, , Belfield, Dublin 4, Ireland; and Conway Institute of Biomolecular and Biomedical Research, , Belfield, Dublin 4, Ireland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Macduff O.","family":"Okuom","sequence":"additional","affiliation":[{"name":"University of Missouri-Rolla Department of Chemistry, , Rolla, Missouri 65401-0010 and Graduate Center for Materials Research, , Rolla, Missouri 65401-0010"},{"name":"University of Missouri-Rolla Department of Chemistry, , Rolla, Missouri 65401-0010 and Graduate Center for Materials Research, , Rolla, Missouri 65401-0010"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Frank D.","family":"Blum","sequence":"additional","affiliation":[{"name":"University of Missouri-Rolla Department of Chemistry, , Rolla, Missouri 65401-0010 and Graduate Center for Materials Research, , Rolla, Missouri 65401-0010"},{"name":"University of Missouri-Rolla Department of Chemistry, , Rolla, Missouri 65401-0010 and Graduate Center for Materials Research, , Rolla, Missouri 65401-0010"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2006,9,21]]},"reference":[{"key":"2023063017064956600_c1","doi-asserted-by":"publisher","first-page":"204904","DOI":"10.1063\/1.2197496","volume":"124","year":"2006","journal-title":"J. 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