Engineering topics

Goddard, William

Publications and source records attributed to Goddard, William.

5 records

DOE OSTI2024

In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design

The intent of the paper is to use specific principles of Materials Design that were developed and applied in the electronics industry for enabling understanding and design of improved high refractive index materials. Further, by combining first-principle based ab-initio, semiempirical interatomic potential methods, and machine learning approaches in conjunction with experimental data, we identified specific determinants of high refractive index materials, which can be critically applied for informing materials design and accelerating discovery. Specifically, it was demonstrated that chalcogenides and perovskites as bulk materials can exhibit higher refractive indices with appropriate engineering of specific aspects of the materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

How Rigid Are Anthranilamide Molecular Electrets?

As important as molecular electrets are for electronic materials and devices, conformational fluctuations strongly impact their macrodipoles and intrinsic properties. Herein, we employ molecular dynamics (MD) simulations with the polarizable charge equilibrium (PQEq) method to investigate the persistence length (L P ) of molecular electrets composed of anthranilamide (Aa) residues. The PQEq-MD dissipates the accepted static notions about Aa macromolecules, and L P represents the shortest Aa rigid segments. The classical model with a single L P value does not describe these oligomers. Introducing multiple L P values for the same macromolecule follows the observed trends and discerns the enhanced rigidity in their middle sections from the reduced stiffness at their terminal regions. Furthermore, L P distinctly depends on solvent polarity. The Aa oligomers maintain extended conformations in nonpolar solvents with L P exceeding 4 nm, while in polar media, increased conformational fluctuations reduce L P to about 2 nm. These characteristics set key guidelines about the utility of Aa conjugates for charge-transfer systems within organic electronics and energy engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Nanowire sensor, sensor array, and method for making the same

The present invention relates to a nanowire sensor and method for forming the same. More specifically, the nanowire sensor comprises at least one nanowire formed on a substrate, with a sensor receptor disposed on a surface of the nanowire, thereby forming a receptor-coated nanowire. The nanowire sensor can be arranged as a sensor sub-unit comprising a plurality of homogeneously receptor-coated nanowires. A plurality of sensor subunits can be formed to collectively comprise a nanowire sensor array. Each sensor subunit in the nanowire sensor array can be formed to sense a different stimulus, allowing a user to sense a plurality of stimuli. Additionally, each sensor subunit can be formed to sense the same stimuli through different aspects of the stimulus. The sensor array is fabricated through a variety of techniques, such as by creating nanopores on a substrate and electrodepositing nanowires within the nanopores.

Yun, Minhee↗

NASA NTRS2009

Detecting Airborne Mercury by Use of Polymer/Carbon Films

Films made of certain polymer/carbon composites have been found to be potentially useful as sensing films for detecting airborne elemental mercury at concentrations on the order of tens of parts per billion or more. That is to say, when the polymer/carbon composite films are exposed to air containing mercury vapor, their electrical resistances decrease by measurable amounts. Because airborne mercury is a health hazard, it is desirable to detect it with great sensitivity, especially in enclosed environments in which there is a risk of a mercury leak from lamps or other equipment. The present effort to develop polymerbased mercury-vapor sensors complements the work reported in NASA Tech Briefs Detecting Airborne Mercury by Use of Palladium Chloride (NPO- 44955), Vol. 33, No. 7 (July 2009), page 48 and De tecting Airborne Mer cury by Use of Gold Nanowires (NPO-44787), Vol. 33, No. 7 (July 2009), page 49. Like those previously reported efforts, the present effort is motivated partly by a need to enable operation and/or regeneration of sensors under relatively mild conditions more specifically, at temperatures closer to room temperature than to the elevated temperatures (greater than 100 C ) needed for regeneration of sensors based on noble-metal films. The present polymer/carbon films are made from two polymers, denoted EYN1 and EYN2 (see Figure 1), both of which are derivatives of poly-4-vinyl pyridine with amine functional groups. Composites of these polymers with 10 to 15 weight percent of carbon were prepared and solution-deposited onto the JPL ElectronicNose sensor substrates for testing. Preliminary test results showed that the resulting sensor films gave measurable indications of airborne mercury at concentrations on the order of tens of parts per billion (ppb) or more. The operating temperature range for the sensing films was 28 to 40 C and that the sensor films regenerated spontaneously, without heating above operating temperature (see Figure 2).

Shevade, Abhijit↗

NASA NTRS2008

Special Polymer/Carbon Composite Films for Detecting SO2

A family of polymer/carbon films has been developed for use as sensory films in electronic noses for detecting SO2 gas at concentrations as low as 1 part per million (ppm). Most previously reported SO2 sensors cannot detect SO2 at concentrations below tens of ppm; only a few can detect SO2 at 1 ppm. Most of the sensory materials used in those sensors (especially inorganic ones that include solid oxide electrolytes, metal oxides, and cadmium sulfide) must be used under relatively harsh conditions that include operation and regeneration at temperatures greater than 100 C. In contrast, the present films can be used to detect 1 ppm of SO2 at typical opening temperatures between 28 and 32 C and can be regenerated at temperatures between 36 and 40 C. The basic concept of making sensing films from polymer/carbon composites is not new. The novelty of the present family of polymer/carbon composites lies in formulating the polymer components of these composites specifically to optimize their properties for detecting SO2. First-principles quantum-mechanical calculations of the energies of binding of SO2 molecules to various polymer functionalities are used as a guide for selecting polymers and understanding the role of polymer functionalities in sensing. The polymer used in the polymer-carbon composite is a copolymer of styrene derivative units with vinyl pyridine or substituted vinyl pyridine derivative units. To make a substituted vinyl pyridine for use in synthesizing such a polymer, poly(2-vinyl pyridine) that has been dissolved in methanol is reacted with 3-chloropropylamine that has been dissolved in a solution of methanol. The methanol is then removed to obtain the copolymer. Later, the copolymer can be dissolved in an appropriate solvent with a suspension of carbon black to obtain a mixture that can be cast and then dried to obtain a sensory film.

Homer, Margie↗