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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Equity Analysis of Freight Transportation Using a Large-Scale Agent-Based Modeling Framework
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Modeling External and Empty Freight Truck Trips using Agent-Based Simulation
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Simultaneous observation of 2H and 13C enrichment of methyl phosphonic acid via Orbitrap-IRMS with applications to nerve agent forensics
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Introducing CRISTAL: A model of collaborative, informed, strategic trade agents with logistics
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The PqsE Active Site as a Target for Small Molecule Antimicrobial Agents against Pseudomonas aeruginosa
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Amalgams as Hydrogen-Free Reducing Agents for Topotactic Oxide Deintercalation
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Elucidating the Impact of Cis – Trans Organic Structure Directing Agent Isomer Ratios on the Aluminum Distribution Within SSZ-39
Despite their widespread use, the mechanisms governing the synthesis of zeolite catalysts are still poorly understood. A notable example of this problem is the uncertainty surrounding the influence of synthesis conditions on the placement of Al atoms in the zeolite framework which determines the active sites available for catalytic species. In this work, the role of the cis to trans isomer ratio of the OSDA N,N-dimethyl-3-5-dimethylpiperidinium on the energetics of 26 distinct Al pair distributions in SSZ-39 is examined both in the presence and absence of Na using density functional theory calculations. The initial orientation of the OSDA was found to have a significant impact on the final energies present, necessitating the screening of a large number of initial orientations with force field calculations and single point DFT calculations. Ground state energies were found to vary significantly with the ratio of cis to trans OSDAs with a Boltzmann distribution revealing the most likely Al pair distributions shift from sharing the same 8 membered rings to sharing the same double six membered rings to having no shared subunits as one increases the amount of cis OSDA present within the framework. The presence of Na was found to favor Al pair distributions where both Als occupied the same 6-membered ring. When an implicit solvent model was used to evaluate ground state energies the ideal Na sites shifted from 6-membered rings to empty SSZ-39 cages while OSDA positions and orientations remained largely the same. To provide insight on how kinetic factors may influence Al distributions, formation energies we calculated for connected double six membered rings. Further, these formation energies revealed a preference for Al pairs to occupy the same 4-membered ring which indicates kinetic and thermodynamic control may lead to different Al distributions in SSZ-39.
Effect of Carbon Dioxide on the Degradation of Chemical Warfare Agent Simulant in the Presence of Zr Metal Organic Framework MOF-808
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Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy
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Enhancement of Crystal Growth in Molten Salts by a Cocrystallization Agent: Synthesis and Luminescent Properties of Ce 3+ - and Eu 2+ -Doped La 3 (SiS 4 ) 2 I
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Control of Pore Size in Ordered Mesoporous Carbon-Silica by Hansen Solubility Parameters of Swelling Agent
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t-Butanol Enables Dual Functionality of Mannitol: A Cryoprotectant in Frozen Systems and Bulking Agent in Freeze-Dried Formulations
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Surface Modification of Backsheets Using Coupling Agents for Roll-To-Roll Processed Thin-Film Solar Photovoltaic (PV) Module Packaging Application
For many flexible electronic and photonic devices, moisture stability is one of the most important factors that affects its short- and long-term performance. To maintain the performance, the device should be packaged in such a way that it hermetically blocks moisture from the device; however, in practice, it is rather difficult to achieve. The more practical solution is to impede the moisture ingress to the device. In optoelectronic devices that will be outdoors like solar cells, the interfacial adhesion strength between the encapsulant layer (adhesive) and a moisture barrier layer is also a critical parameter. This paper presents surface modifications of poly(ethylene terephthalate) (PET) carrier films, one of the layers in the trilayer barrier film that directly adheres to an encapsulant, using chemical, UV/ozone, and both treatments to improve adhesion with the thermoset encapsulant polymer material. Whereas previous studies also utilized treatment methods to increase the wettability characteristics, in this paper, we not only present the results of the adhesion strength upon various techniques to achieve good adhesion but also screen their behavior upon exposure to a damp–heat (60 °C, 90% RH) environment. Here, we found that the combined treatment method increases the adhesion by up to 12.1-fold and demonstrates up to a 200% increase in adhesion strength even upon our severe damp–heat environmental condition.