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Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose

Shevade, Abhijit V. and Homer, Margie L. and Goddard, William A., III (2021) Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 315-328. ISBN 978-3-030-18777-4.

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We report a first principles Quantum Mechanics (QM) study to screen chemical functionalities in polymer-based chemical sensing materials to detect sulfur dioxide (SO₂) and elemental mercury (Hg) vapors. The screening methodology involves evaluating the performance of various chemical functionalities in polymers based on their binding energy scores of the target molecules (SO₂ and Hg). The QM results were validated by comparing the actual sensor response trends with the calculated binding energy values, by performing experiments using polymer-carbon composite sensors made from the polymers with the recommended chemical functionalities. A good correlation is found between the experimental sensor responses (strong or weak) to SO₂ and Hg and the calculated binding energy values (strong or weak). The sensors were successfully used in the Third Generation JPL Electronic Nose (ENose) Technology Demonstration Experiment on the International Space Station (ISS).

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021. The research reported in this chapter was carried out at the Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration and supported by the Advanced Environmental Monitoring and Control Program, ESMD, NASA. Copyright 2018 California Institute of Technology. Government sponsorship acknowledged.
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Subject Keywords:Quantum mechanics; Rapid screening; Binding energy; Chemical sensors; Sensor array; Electronic Nose
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-085458420
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107767
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 17:15
Last Modified:16 Nov 2021 19:06

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