Formation and Stability of Substituted Pyromorphite: A Molecular Modeling Study

Soils contaminated with lead pose significant risk to human as well as terrestrial and aquatic ecosystems. Theoretical phase relationships and field observations suggest that the interaction of lead and phosphorus to form pyromorphites Pb5(PO4 )3 X (X= OH-, Br-, Cl-, or F-) is an important buffer mechanism controlling the migration and fixation of lead in the environment. We report a molecular modeling approach to investigate the formation and stability of the substituted pyromorphites, which involved evaluating the lattice energy of the minerals using ab initio quantum mechanics. The lattice energy values are used in a Born-Haber thermodynamic cycle to calculate the heat of formation of the minerals. The Gibbs free energy of the substituted pyromorphites is then calculated from the change in entropy and heat of formation. The systems investigated in this study include partial and total substitution of Pb2+ by Cd2+ and Zn2+ cations in chloropyromorphite (Pb5(PO4 )3Cl ). Results indicate the unstable nature of the substituted Pb pyromorphite. The stability of the substituted minerals is found in the order Pb-pyromorphite \u3e Cd-pyromorphite \u3e Zn-pyromorphite

Detection of Carbon Monoxide Using Polymer-Composite Films with a Porphyrin-Functionalized Polypyrrole

Post-fire air constituents that are of interest to NASA include CO and some acid gases (HCl and HCN). CO is an important analyte to be able to sense in human habitats since it is a marker for both prefire detection and post-fire cleanup. The need exists for a sensor that can be incorporated into an existing sensing array architecture. The CO sensor needs to be a low-power chemiresistor that operates at room temperature; the sensor fabrication techniques must be compatible with ceramic substrates. Early work on the JPL ElectronicNose indicated that some of the existing polymer-carbon black sensors might be suitable. In addition, the CO sensor based on polypyrrole functionalized with iron porphyrin was demonstrated to be a promising sensor that could meet the requirements. First, pyrrole was polymerized in a ferric chloride/iron porphyrin solution in methanol. The iron porphyrin is 5, 10, 15, 20-tetraphenyl-21H, 23Hporphine iron (III) chloride. This creates a polypyrrole that is functionalized with the porphyrin. After synthesis, the polymer is dried in an oven. Sensors were made from the functionalized polypyrrole by binding it with a small amount of polyethylene oxide (600 MW). This composite made films that were too resistive to be measured in the device. Subsequently, carbon black was added to the composite to bring the sensing film resistivity within a measurable range. A suspension was created in methanol using the functionalized polypyrrole (90% by weight), polyethylene oxide (600,000 MW, 5% by weight), and carbon black (5% by weight). The sensing films were then deposited, like the polymer-carbon black sensors. After deposition, the substrates were dried in a vacuum oven for four hours at 60 C. These sensors showed good response to CO at concentrations over 100 ppm. While the sensor is based on a functionalized pyrrole, the actual composite is more robust and flexible. A polymer binder was added to help keep the sensor material from delaminating from the electrodes, and carbon was added to improve the conductivity of the material

System for detecting and estimating concentrations of gas or liquid analytes

A sensor system for detecting and estimating concentrations of various gas or liquid analytes. In an embodiment, the resistances of a set of sensors are measured to provide a set of responses over time where the resistances are indicative of gas or liquid sorption, depending upon the sensors. A concentration vector for the analytes is estimated by satisfying a criterion of goodness using the set of responses. Other embodiments are described and claimed

Co-polymer films for sensors

Embodiments include a sensor comprising a co-polymer, the co-polymer comprising a first monomer and a second monomer. For some embodiments, the first monomer is poly-4-vinyl pyridine, and the second monomer is poly-4-vinyl pyridinium propylamine chloride. For some embodiments, the first monomer is polystyrene and the second monomer is poly-2-vinyl pyridinium propylamine chloride. For some embodiments, the first monomer is poly-4-vinyl pyridine, and the second monomer is poly-4-vinyl pyridinium benzylamine chloride. Other embodiments are described and claimed

Co-polymer Films for Sensors

Embodiments include a sensor comprising a co-polymer, the co-polymer comprising a first monomer and a second monomer. For some embodiments, the first monomer is poly-4-vinyl pyridine, and the second monomer is poly-4-vinyl pyridinium propylamine chloride. For some embodiments, the first monomer is polystyrene and the second monomer is poly-2-vinyl pyridinium propylamine chloride. For some embodiments, the first monomer is poly-4-vinyl pyridine, and the second monomer is poly-4-vinyl pyridinium benzylamine chloride. Other embodiments are described and claimed

Quasi Real Time Data Analysis for Air Quality Monitoring with an Electronic Nose

Cabin Air Quality Monitoring: A) Functions; 1) Incident monitor for targeted contaminants exceeding targeted concentrations. Identify and quantify. 2) Monitor for presence of compounds associated with fires or overheating electronics. 3) Monitor clean-up process. B) Characteristics; 1) Low mass, low power device. 2) Requires little crew time for maintenance and calibration. 3) Detects, identifies and quantifies selected chemical species at or below 24 hour SMAC