Molecular dynamics of polystyrene solutions in microwave fields

Equilibrium and nonequilibrium molecular dynamics simulation techniques were used to assess the influence of an applied microwave field on the dynamics of methylamine-methanol and methylamine-dimethylformamide (DMF) solutions bound within atactic polystyrene over a range of polymer densities from 35...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-05, Vol.124 (20), p.204904-204904-18
Main Authors: Purdue, Mark J., MacElroy, J. M. D., O'Shea, D. F., Okuom, Macduff O., Blum, Frank D.
Format: Article
Language:English
Subjects:
Chemistry, Physical - methods
Computer Simulation
Diffusion
Dimethylformamide - chemistry
Electromagnetic Fields
Magnetic Resonance Spectroscopy - methods
Methanol - chemistry
Methylamines - chemistry
Microwaves
Models, Chemical
Molecular Conformation
Polymers - chemistry
Polystyrenes - chemistry
Solvents
Temperature
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Summary:Equilibrium and nonequilibrium molecular dynamics simulation techniques were used to assess the influence of an applied microwave field on the dynamics of methylamine-methanol and methylamine-dimethylformamide (DMF) solutions bound within atactic polystyrene over a range of polymer densities from 35 to 96 wt % polymer. Atomistically detailed systems were studied, ranging from 3000 to 10644 particles, using previously established potential models. Structural and dynamical properties were determined in the canonical ( N V T ) ensemble at 298 K . The simulated DMF self-diffusion coefficients in polystyrene solutions were compared with the zero-field experimental results established with pulsed-gradient spin-echo NMR spectrometry. A simulated external microwave field, with a rms electric field intensity of 0.1 V ∕ Å , was applied to these systems and the simulated dynamical results over field frequencies up to 10 4 GHz were compared with the zero-field values. Simulated evidence of athermal effects on the diffusive characteristics of these mixtures is reported.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2197496