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

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).