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

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

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Abstract

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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References

  1. R.A. Potyrailo, Polymeric sensor materials: toward an alliance of combinatorial and rational design tools? Angew. Chem. Int. Ed. 45(5), 702–723 (2006)

    Article  CAS  Google Scholar 

  2. T.J. Koplin, M. Siemons, C. Ocen-Valentin, D. Sanders, U. Simon, Workflow for high throughput screening of gas sensing materials. Sensors 6(4), 298–307 (2006)

    Article  CAS  Google Scholar 

  3. M. Kubo, T. Kubota, C. Jung, K. Seki, S. Takami, N. Koizumi, K. Omata, M. Yamada, A. Miyamo, Combinatorial computational chemistry approach to the high-throughput screening of metal sulfide catalysts for CO hydrogenation process. Energy Fuels 17, 857–861 (2003)

    Article  CAS  Google Scholar 

  4. W.A. Goddard, T. Cagin, M. Blanco, N. Vaidehi, S. Dasgupta, W. Floriano, M. Belmares, J. Kua, G. Zamanakos, S. Kashihara, M. Iotov, G.H. Gao, Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers. Comput. Theor. Polym. Sci. 11, 329–343 (2001)

    Article  CAS  Google Scholar 

  5. M.A. Ryan, M.L. Homer, M.G. Buehler, K.S. Manatt, F. Zee, J. Graf, Monitoring the air quality in a closed chamber using an electronic nose, in Proceedings of 27th International Conference on Environmental Systems (ICES), Nevada, USA (1997)

    Google Scholar 

  6. M.A. Ryan, M.L. Homer, M.G. Buehler, K.S. Manatt, B. Lau, D. Karmon, S. Jackson, Monitoring space shuttle air for selected contaminants using an electronic nose, in Proceedings of 28th International Conference on Environmental Systems (ICES), Massachusetts, USA (1998)

    Google Scholar 

  7. M.A. Ryan, M.L. Homer, H. Zhou, K.S. Manatt, V.S. Ryan, S. Jackson, Operation of an electronic nose aboard the space shuttle and directions for research for a second generation device, in Proceedings of 30th International Conference on Environmental Systems (ICES), Toulouse, France (2000)

    Google Scholar 

  8. M.A. Ryan, H. Zhou, M.G. Buehler, K.S. Manatt, V.S. Mowrey, S.P. Jackson, A.K. Kisor, A.V. Shevade, M.L. Homer, Monitoring space shuttle air quality using the JPL electronic nose. IEEE Sens. J. 4, 337–347 (2004)

    Article  CAS  Google Scholar 

  9. M.A. Ryan, A.V. Shevade, H. Zhou, M.L. Homer, Polymer-carbon-composite sensors for an electronic nose air quality monitor. MRS Bull. 29, 714–719 (2004)

    Article  CAS  Google Scholar 

  10. E.K. Sichel (ed.), Carbon Black-Polymer Composites (Marcel Dekker, New York, 1982)

    Google Scholar 

  11. M.C. Lonergan, E.J. Severin, B.J. Doleman, S.A. Beaber, R.H. Grubb, N.S. Lewis, Array-based vapor sensing using chemically sensitive, carbon black-polymer resistors. Chem. Mater. 8, 2298–2312 (1996)

    Article  CAS  Google Scholar 

  12. M.S. Freund, N.S. Lewis, A chemically diverse conducting polymer-based electronic nose. Proc. Natl. Acad. Sci. U. S. A. 92, 2652–2656 (1995)

    Article  CAS  Google Scholar 

  13. A.V. Shevade, M.A. Ryan, M.L. Homer, A.M. Manfreda, H. Zhou, K.S. Manatt, Molecular modeling of polymer composite-analyte interactions in electronic nose sensors. Sens. Actuators B Chem. 93(1–3), 84–91 (2003)

    Article  CAS  Google Scholar 

  14. R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. Lajohn, P.A. Christiansen, J. Chem. Phys. 93, 6654 (1990)

    Article  CAS  Google Scholar 

  15. M. Blanco, A.V. Shevade, M.A. Ryan, Quantum mechanics and first-principles molecular dynamics selection of polymer sensing materials, in Computational Methods for Sensor Material Selection, ed. by M.A. Ryan, A.V. Shevade, C.J. Taylor, M.L. Homer, M. Blanco, J.R. Stetter. Integrated Microanalytical Systems (Springer, New York, Chap. 3, 2009)

    Google Scholar 

  16. L. Schrodinger, Jaguar 5.5, Release 11 Portland, Oregon (2003)

    Google Scholar 

  17. D. Chasman, M.D. Beachy, L.M. Wang, R.A. Friesner, Parallel pseudospectral electronic structure: I. Hartree-Fock calculations. J. Comput. Chem. 19, 017–1029 (1998)

    Article  Google Scholar 

  18. R.A. Friesner, J.A. Bentley, M. Menou, C. Leforestier, Adiabatic pseudospectral methods for multidimensional vibrational potentials. J. Chem. Phys. 99, 324–335 (1993)

    Article  CAS  Google Scholar 

  19. M.A. Ryan, M.L. Homer, H. Zhou, K. Manatt, A. Manfreda, A. Kisor, A. Shevade, S.P.S. Yen, Expanding the capabilities of the JPL electronic nose for an international space station technology demonstration, in Proceedings of 36th International Conference on Environmental Systems (ICES), Norfolk, USA

    Google Scholar 

  20. A.V. Shevade, M.L. Homer, C.J. Taylor, H. Zhou, A.D. Jewell, K.S. Manatt, A.K. Kisor, S.-P.S. Yen, M.A. Ryan, Correlating polymer-carbon composite sensor response with molecular descriptors. J. Electrochem. Soc. 153, H209–H216 (2006)

    Article  CAS  Google Scholar 

  21. A.V. Shevade, M.L. Homer, H. Zhou, K.S. Manatt, A.K. Kisor, S.-P.S. Yen, L.M. Lara, M.A. Ryan, The technology demonstration of the third generation JPL electronic nose on the international space station, in Human Olfactory Displays and Interfaces: Odor Sensing and Presentation, ed. by T. Nakomoto (2013)

    Google Scholar 

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Acknowledgements

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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Authors and Affiliations

  1. Jet Propulsion Laboratory (JPL), California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA, 91109, USA

    Abhijit V. Shevade & Margie L. Homer

  2. Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA, 91125, USA

    William A. Goddard III

Authors
  1. Abhijit V. Shevade
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  2. Margie L. Homer
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  3. William A. Goddard III
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Corresponding author

Correspondence to Abhijit V. Shevade .

Editor information

Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Shevade, A.V., Homer, M.L., Goddard, W.A. (2021). Rapid Screening of Chemical Sensing Materials Using Molecular Modeling Tools for the JPL Electronic Nose. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_16

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