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

Mark J. Purdue, J. M.D. MacElroy, D. F. O'Shea, Okuom Macduff, Frank D. Blum

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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 104 GHz and a rms electric field intensity of 0.1 V/Å 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.

Original languageEnglish (US)
Article number114902
JournalJournal of Chemical Physics
Volume125
Issue number11
DOIs
StatePublished - Oct 2 2006

Fingerprint

Polystyrenes
Molecular dynamics
polystyrene
solutes
Microwaves
molecular dynamics
microwaves
Methylene Chloride
polymers
Polymer solutions
Polymers
Solute transport
Dimethylformamide
Electromagnetic fields
Spectrometry
reagents
Methanol
echoes
electromagnetic fields
diffusion coefficient

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A comparative study of the properties of polar and nonpolar solvent/solute/ polystyrene solutions in microwave fields via molecular dynamics. / Purdue, Mark J.; MacElroy, J. M.D.; O'Shea, D. F.; Macduff, Okuom; Blum, Frank D.

In: Journal of Chemical Physics, Vol. 125, No. 11, 114902, 02.10.2006.

Research output: Contribution to journalArticle

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