Computational Approaches to Design and Evaluation of Chemical Sensing Materials

  • Margaret A. Ryan
  • Abhijit V. Shevade
Part of the Integrated Analytical Systems book series (ANASYS)


Materials for use as chemical sensors may be evaluated and selected with computational and experimental approaches. Computational methods have focused on developing fundamental electronic and atomic level descriptions of materials to insight into chemical interactions between targeted analytes and sensing materials. Computational methods also include use of statistical and computational approaches to characterize measured and experimentally observed analyte-sensing material interactions and sensing material responses to the presence of analyte. In the following chapter, we have provided an overview of various approaches that have been used to investigate and select chemical sensing materials.


Sensor Response Molecular Descriptor Electronic Nose Grand Canonical Monte Carlo Molar Refractivity 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This work was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration.


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Copyright information

© Springer Science + Business Media, LLC 2009

Authors and Affiliations

  • Margaret A. Ryan
    • 1
  • Abhijit V. Shevade
    • 1
  1. 1.Jet Propulsion LaboratoryCalifornia Institute of TechnologyPasadenaUSA

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