title: Molecular modeling of polymer composite-analyte interactions in electronic nose sensors.
abstract: We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings with no hydrogens. The Dreiding 2.21 force field is used for the polymer, solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4-vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic and organic compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites.
authors.affiliation: Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA.
authors.forename: A V
authors.initials: AV
authors.lastname: Shevade
authors.forename: M A
authors.initials: MA
authors.lastname: Ryan
authors.forename: M L
authors.initials: ML
authors.lastname: Homer
authors.forename: A M
authors.initials: AM
authors.lastname: Manfreda
authors.forename: H
authors.initials: H
authors.lastname: Zhou
authors.forename: K S
authors.initials: KS
authors.lastname: Manatt
mesh_terms: D000389:Air Conditioning; D016902:Air Pollution, Indoor / Q000032:analysis*; D015374:Biosensing Techniques; D002244:Carbon / Q000032:analysis / Q000737:chemistry*; D018504:Ecological Systems, Closed; D004581:Electronics; D004784:Environmental Monitoring / Q000295:instrumentation / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry; D011108:Polymers / Q000032:analysis / Q000737:chemistry*; D012997:Solvents; D013329:Structure-Activity Relationship
chemical_list: D009281:Naphthalenes; D011108:Polymers; D012997:Solvents; C031721:naphthalene; D002244:Carbon