A comparative study of the properties of polar and nonpolar solvent/solute/polystyrene solutions in microwave fields via molecular dynamics

• Published in: The Journal of chemical physics Vol. 125; no. 11; p. 114902
• Main Authors: Purdue, Mark J, MacElroy, J M D, O'Shea, D F, Okuom, Macduff O, Blum, Frank D
• Format: Journal Article
• Language: English
• Published: United States 21.09.2006
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.2353112

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.