A comparative study of the properties of polar and nonpolar solvent/solute/polystyrene solutions in microwave fields via molecular dynamics
| Autor: | Macduff O. Okuom, Donal F. O'Shea, Frank D. Blum, J. M. D. MacElroy, Mark J. Purdue |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
chemistry.chemical_classification
Canonical ensemble Field (physics) Analytical chemistry General Physics and Astronomy Thermodynamics Polymer Condensed Matter::Soft Condensed Matter chemistry.chemical_compound Molecular dynamics chemistry Electric field Polar Dimethylformamide Polystyrene Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Chemical Physics. 125:114902 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.2353112 |
| Popis: | 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 30 to 94 wt % 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. 124, 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 298.0 K. Various frequencies up to 10(4) GHz and a rms electric field intensity of 0.1 VA 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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