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Prediction of temperature-programmed gas chromatograms using the finite element method
Stockholm University, Faculty of Science, Department of Analytical Chemistry.
Article in journal (Refereed) Submitted
URN: urn:nbn:se:su:diva-24550OAI: diva2:197774
Part of urn:nbn:se:su:diva-7170Available from: 2007-11-07 Created: 2007-11-07Bibliographically approved
In thesis
1. New Tools for Trapping and Separation in Gas Chromatography and Dielectrophoresis: Improved Performance by Aid of Computer Simulation
Open this publication in new window or tab >>New Tools for Trapping and Separation in Gas Chromatography and Dielectrophoresis: Improved Performance by Aid of Computer Simulation
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Computer simulations can be useful aids for both developing new analytical methods and enhancing the performance of existing techniques. This thesis is based on studies in which computer simulations were key elements in the development of several new tools for use in gas chromatography and dielectrophoresis. In gas chromatography, gaseous analytes are separated by exploiting differences in their partitioning between different phases, and after their partitioning parameters have been determined the separations can be computationally predicted, and optimized, for a wide range of operating conditions. Similarly, in dielectrophoresis, particles with differing polarizability or size can be separated, and since particle trajectories within a separation device can be predicted using computations, the suitability of new designs, applications of forces and combinations of operational parameters can be assessed without necessarily making or empirically testing all of the variants.

Using two existing numerical methods combined with semi-empirical determinations of retention behavior, temperature-programmed gas chromatograms were predicted with less than one percent deviations from experimental data, and a new method for improving the capacity of a gas-trapping device was predicted and experimentally verified. In addition, two new concepts with potential capacity to enhance dielectrophoretic separations were developed and tested in simulations. The first provides a promising way to improve the trapping of bacteria in media with elevated conductivity by using super-positioned electric fields, and the second a way to increase selectivity in the separation of bio-particles by using multiple dielectrophoretic cycles. The studies also introduced a more accurate method for determining the conductivity of suspensions of bacteria, and a new computational method for determining the dielectrophoretic behavior of particles in concentrated suspensions.

The scientific studies are summarized and discussed in the main text of this thesis, and presented in detail in seven appended papers.

Place, publisher, year, edition, pages
Stockholm: Institutionen för analytisk kemi, 2007. 92 p.
gas chromatography, dielectrophoresis, computer simulation, finite element method, trapping, separation, lab-on-a-chip
National Category
Analytical Chemistry
Research subject
Analytical Chemistry
urn:nbn:se:su:diva-7170 (URN)978-91-7155-526-7 (ISBN)
Public defence
2007-12-07, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 12 A, Stockholm, 10:00
Available from: 2007-11-07 Created: 2007-11-07Bibliographically approved

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