Predicting gas-liquid diffusivities

Akgerman, Aydin; Gainer, John L.

doi:10.1021/je60054a008

Cited by 85 publications

(48 citation statements)

References 3 publications

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“…There are no published data available for lindane and simazine. Empirical equations such as the Stokes–Einstein or Wilke–Chang may be used for the determination 24. In particular, the Wilke–Chang relationship, accurate for large molecules in low‐viscosity fluids, has been used by many researchers for the theoretical determination of diffusivities of aromatics in water, or to compare with experimental values 24–27…”

Section: Modelling Methodologymentioning

confidence: 99%

“…Empirical equations such as the Stokes–Einstein or Wilke–Chang may be used for the determination 24. In particular, the Wilke–Chang relationship, accurate for large molecules in low‐viscosity fluids, has been used by many researchers for the theoretical determination of diffusivities of aromatics in water, or to compare with experimental values 24–27 where T is the absolute temperature, x w the association number of the solvent (2.6 for water22), M W the molecular mass of water, µ W the viscosity of water (cP) and V B‐MOC the molar volume of the solute at its boiling point.…”

Section: Modelling Methodologymentioning

confidence: 99%

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Transport and distribution of lindane and simazine in a riverine environment: measurements in bed sediments and modelling

Allan

House

Parker

et al. 2004

Pest Management Science

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Aquatic sediments often remove hydrophobic contaminants from fresh waters. The subsequent distribution and concentration of contaminants in bed sediments determines their effect on benthic organisms and the risk of re-entry into the water and/or leaching to groundwater. This study examines the transport of simazine and lindane in aquatic bed sediments with the aim of understanding the processes that determine their depth distribution. Experiments in flume channels (water flow of 10 cm s(-1)) determined the persistence of the compounds in the absence of sediment with (a) de-ionised water and (b) a solution that had been in contact with river sediment. In further experiments with river bed sediments in light and dark conditions, measurements were made of the concentration of the compounds in the overlying water and the development of bacterial/algal biofilms and bioturbation activity. At the end of the experiments, concentrations in sediments and associated pore waters were determined in sections of the sediment at 1 mm resolution down to 5 mm and then at 10 mm resolution to 50 mm depth and these distributions analysed using a sorption-diffusion-degradation model. The fine resolution in the depth profile permitted the detection of a maximum in the concentration of the compounds in the pore water near the surface, whereas concentrations in the sediment increased to a maximum at the surface itself. Experimental distribution coefficients determined from the pore water and sediment concentrations indicated a gradient with depth that was partly explained by an increase in organic matter content and specific surface area of the solids near the interface. The modelling showed that degradation of lindane within the sediment was necessary to explain the concentration profiles, with the optimum agreement between the measured and theoretical profiles obtained with differential degradation in the oxic and anoxic zones. The compounds penetrated to a depth of 40-50 mm over a period of 42 days.

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Section: Modelling Methodologymentioning

confidence: 99%

Section: Modelling Methodologymentioning

confidence: 99%

Transport and distribution of lindane and simazine in a riverine environment: measurements in bed sediments and modelling

Allan

House

Parker

et al. 2004

Pest Management Science

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“…In the most commonly used correlations in the literature for predicting gas diffusivities [51][52][53][54][55], the solvent viscosity is an important parameter. In the present study, we developed a new empirical correlation based entirely on pure component MD simulation data.…”

Section: Macroscopic Correlations For Predicting Self-diffusion Coeffmentioning

confidence: 99%

Viscosity of heavy n -alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

Μakrodimitri

Heller

Koller

et al. 2015

The Journal of Chemical Thermodynamics

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“…The determination of S,, will be described later. The value of DCOz was obtained from the Wilke and Chang equation discussed by Akgerman and Gainer (1972) …”

Section: Calcite Precipitationmentioning

confidence: 99%