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Home arrow CFD Paper Library arrow Software Tool arrow CFD-ACE arrow Two-dimensional modeling and simulation of mass transport in microfabricated preconcentrators
Two-dimensional modeling and simulation of mass transport in microfabricated preconcentrators
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Authors
Ronald P. Manginell, Alex L., Robinson, Jennifer Ellison, and Robert J. Simonson Sandia National Laboratories Sekhar Radhakrishnan and Maryam Shariati ESI-Group R&D
Abstract
The adsorption and desorption behavior of a planar microfabricated preconcentrator (PC) has been modeled and simulated using the computational fluid dynamics (CFD) package CFDRC-ACE+™. By comparison with the results of a designed experiment, model parameters were determined. Assuming a first-order reaction for the adsorption of a light hydrocarbon chemical analyte onto the PC adsorbent and a unity-value sticking coefficient, a rate constant of 36,500 s-1 was obtained. This compares favorably with the value of 25,300 s-1 obtained by application of the Modified-Wheeler equation. The modeled rate constant depends on the concentration of adsorbent sites, estimated to be 6.94•10-8 kmol/m2 for the Carboxen 1000 adsorbent used. Using the integral method, desorption was found to be first order with an Arrhenius temperature dependence and an activation energy of 30.1 kJ/mol. Validation of this model is reported herein, including the use of Aris-Taylor dispersion to predict the influence of fluidics surrounding the PC. A maximum in desorption peak area with flow rate, predicted from a quadratic fit to the results of the designed experiment, was not observed in the two-dimensional simulation. Either approximations in the simulated model or the non-physical nature of the quadratic fit are responsible. Despite the apparent simplicity of the model, the simulation is internally self consistent and capable of predicting performance of new device designs. To apply the method to other analytes and other adsorbent materials, only a limited number of comparisons to experiment are required to obtain the necessary rate constants.
Keywords
preconcentrator, microfabricated preconcentrator, computational fluid dynamics, CFD, microanalytical system, gas chromatography, gas sensing
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