Molecular modeling of polymer composite–analyte interactions in electronic nose sensors

The Third Generation ENose is an air quality monitor designed to operate in the environment of the US Lab on the International Space Station (ISS). It detects a selected group of analytes at target concentrations in the ppm regime at an environmental temperature range of 18 -30 o C, relative humidity from 25 -75% and pressure from 530 to 760 torr. This device was installed and activated on ISS on Dec. 9, 2008 and has been operating continuously since activation. Data are downlinked and analyzed weekly. Results of analysis of ENose monitoring data show the short term presence of low concentration of alcohols, octafluoropropane and formaldehyde as well as frequent short term unknown events.

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“…In addition, work in classifying the unknown events by functional group and by applying models of sensor-analyte response [12,13] is underway. …”

Section: Resultsmentioning

confidence: 99%

Operation of Third Generation JPL Electronic Nose on the International Space Station

Ryan

Manatt

Gluck

et al. 2009

SAE Technical Paper Series

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“…The selectivity of the material to a particular vapor can be understood by simulation. Shevade et al [77] have used model of polymer-CB composite was in such a way that would describe making the composite in experiment. In experiment sensing films are made by dissolving polymer in a solvent, mixing with carbon black and drop casting into thin film and then evaporation of the solvent.…”

Section: Molecular Modelling To Validate Sensing Mechanismmentioning

confidence: 99%

“…A procedure for construction of the organic molecule-composite is developed and used to investigate the selective sensing property of OPD-CB system. In this work, three works [77][78][79] that have simulation studies on polymer-carbon black composite for sensors have been referred in developing the new procedure. Molecular simulations were carried out using Materials Studio v6.0.0 (Accelyrs Software Inc.) [80].…”

Section: Molecular Modelling To Validate Sensing Mechanismmentioning

confidence: 99%

Organic Molecule Based Sensor for Aldehyde Detection

Mallya

Ramamurthy

2015

Smart Sensors, Measurement and Instrumentation

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Abstract. Aldehydes are used in food and beverage industries, production of resins, soap and perfume industries. When used in excess quantity or found in products in undesired quantity this is a threat to humans. Hence it becomes very important to detect these VOCs even at lower concentration. The other sources of aldehyde are polluted air and water. Exposure to aldehyde can cause gene mutation and cancer. Conductometric sensors with metal oxide semiconductors as sensing films, cataluminesence based sensors, quartz crystal microbalance sensors, analytical methods such as HPLC have been used for the detection of aldehydes. These are sophisticated techniques require skilled staff to perform the tests. Chemiresistor is a simple method of fabrication of conductometric sensor. In this method the sensing layer is a film cast between two electrodes deposited on an insulating substrate. The response of the sensor to various analytes is monitored by recording the changes taking place in the sensing element. Organic molecule based sensors are low cost and operate at room temperature. Selectivity of the sensors to a particular analyte is an issue in sensors. An analyte molecule can interact with the various binding sites on a molecule. A molecule has to be designed and synthesized to be selective to a particular analyte of interest. This can be achieved by selecting a molecule which has a functional group that interacts with the analyte molecule. The mechanism of interaction of the analyte with the sensing molecule can be understood by doing molecular simulations. Molecular modelling allows monitoring the interaction of the analyte and sensing molecule. Here an example of organic molecule based sensor for selective interaction with aldehydes is illustrated.The organic molecule ophenylenediamine blended with carbon black as sensing element of the chemiresistor to decrease the resistance. Molecular modelling can be used to understand the interaction between aldehyde and o-phenylenediamine molecule.

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“…has shown that the interaction energy of an analyte with the sensor matrix is decreased as water content in the sensor increases; it might therefore be expected that air with lower humidity, 5000 ppm water or RH about 20%, would result in better success rates than air with nominal humidity (about 40% RH) [10,11]. However, the data in Table 4 indicate that this is not the case.…”

Section: Success Ratesmentioning

confidence: 99%

Ground Validation of the Third Generation JPL Electronic Nose

Ryan

Shevade

Kisor

et al. 2008

SAE Int. J. Aerosp.

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The Third Generation ENose is an air quality monitor designed to operate in the environment of the US Lab on the International Space Station. It detects a selected group of analytes at target concentrations in the ppm regime at an environmental temperature range of 18 -30 o C, relative humidity from 25 -75% and pressure from 530 to 760 torr. The abilities of the device to detect ten analytes, to reject confounders as "unknown" and to deconvolute mixtures of two analytes under varying environmental conditions has been tested extensively in the laboratory. Results of ground testing showed an overall success rate for detection, identification and quantification of analytes of 87% under nominal temperature and humidity conditions and 83% over all conditions.

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Molecular modeling of polymer composite–analyte interactions in electronic nose sensors

Cited by 84 publications

References 13 publications

Operation of Third Generation JPL Electronic Nose on the International Space Station

Operation of Third Generation JPL Electronic Nose on the International Space Station

Organic Molecule Based Sensor for Aldehyde Detection

Ground Validation of the Third Generation JPL Electronic Nose

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