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At least 1,369 records · Page 76

Triphenylamine based organic dyes for dye sensitized solar cells: A theoretical approach

The geometry, electronic structure and absorption spectra for newly designed triphenylamine based organic dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-parr(B3LYP) functional, where the 6-31G(d,p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. Ultraviolet–visible (UV–vis) spectrum was simulated by TD-DFT in gas phase. The calculation shows that all of the dyes can potentially be good sensitizers for DSSC. The LUMOs are just above the conduction band of TiO{sub 2} and their HOMOs are under the reduction potential energy of the electrolytes (I{sup −}/I{sub 3}{sup −}) which can facilitate electron transfer from the excited dye to TiO{sub 2} and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes match with solar spectrum. Frontier molecular orbital results show that among all the three dyes, the “dye 3” can be used as potential sensitizer for DSSC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quality assurance plan for Solar Maximum Mission (SSM) Instruments electronic assembly - HRUV spectrometer/polarimeter

The quality assurance program demonstrates recognition of the quality aspects and an organized approach to achieve them. It ensures that quality requirements are determined and satisfied throughout all phases of contract performance, including preliminary and engineering design, development, fabrication, processing, assembly, inspection, test, checkout, packaging, shipping, storage, maintenance field use, flight preparations, flight operations and post-flight analysis, as applicable.

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Effect of Varying Filler Concentration on Zinc Oxide Nanoparticle Embedded Chitosan Films as Potential Food Packaging Material

Prevailing scenario of non-biodegradable food packaging materials worldwide was the motivation for this research. More than half of the packaging materials used today are non-biodegradable and lack one or the other feature that keeps it from being an ideal food packaging material. Based on the current need of food grade packaging materials, the present study illustrates the amelioration of the properties of biodegradable chitosan films with the incorporation of zinc oxide (ZnO) nanoparticles in varying concentration. The ZnO nanoparticles (ZnONPs) used as fillers in the chitosan films were synthesized by supersaturation method. They were characterized using UV–visible spectrophotometry, X-ray diffraction and field emission scanning electron microscopy (FE-SEM). The particles were observed to be around 100–200 nm in size. The chitosan films with varying concentration of ZnONPs were synthesized and characterized using Fourier transform infrared spectroscopy and FE-SEM. The films were studied for their thermal stability, water vapor transmission rate (WVTR) and mechanical properties. The thermal stability, as determined by Thermo Gravimetric Analysis and Differential Scanning Calorimetry increased slightly with increasing percentage of embedded ZnONPs while a substantial decrease in WVTR was observed. Mechanical properties also showed improvements with 77% increment in tensile modulus and 67% increment in tensile strength. The antimicrobial activity of the films was also studied on gram positive bacterium Bacillus subtilis (B. subtilis) and gram negative bacterium Escherichia coli (E. coli) by serial dilution method. A twofold and 1.5-fold increment in the antimicrobial activity was observed for B. subtilis and E. coli, respectively, with increased ZnONPs concentration in the films from 0(w/w) to 2%(w/w). Films thus prepared can prove to be of immense potential in the near future for antimicrobial food packaging applications.

36 MATERIALS SCIENCE↗

A wide variety of injection molding technologies is now applicable to small series and mass production

Micro plastic parts open new fields for application, e. g., to electronics, sensor technologies, optics, and medical engineering. Before micro parts can go to mass production, there is a strong need of having the possibility for testing different designs and materials including material combinations. Hence, flexible individual technical and technological solutions for processing are necessary. To manufacture high quality micro parts, a micro injection moulding machine named formicaPlast based on a two-step plunger injection technology was developed. Resulting from its design, the residence time and the accuracy problems for managing small shot volumes with reproducible high accuracy are uncompromisingly solved. Due to their simple geometry possessing smooth transitions and non adherent inner surfaces, the plunger units allow to process 'all' thermoplastics from polyolefines to high performance polymers, optical clear polymers, thermally sensitive bioresorbables, highly filled systems (the so-called powder injection molding PIM), and liquid silicon rubber (LSR, here with a special kit). The applied platform strategy in the 1K and 2K version allows integrating automation for assembling, handling and packaging. A perpendicular arrangement allows encapsulation of inserts, also partially, and integration of this machine into process chains. Considering a wide variety of different parts consisting of different materials, the high potential of the technology is demonstrated. Based on challenging industrial parts from electronic applications (2K micro MID and bump mat, where both are highly structured parts), the technological solutions are presented in more detail.

36 MATERIALS SCIENCE↗

Microscopy image segmentation tool: Robust image data analysis

We present a software package called Microscopy Image Segmentation Tool (MIST). MIST is designed for analysis of microscopy images which contain large collections of small regions of interest (ROIs). Originally developed for analysis of porous anodic alumina scanning electron images, MIST capabilities have been expanded to allow use in a large variety of problems including analysis of biological tissue, inorganic and organic film grain structure, as well as nano- and meso-scopic structures. MIST provides a robust segmentation algorithm for the ROIs, includes many useful analysis capabilities, and is highly flexible allowing incorporation of specialized user developed analysis. We describe the unique advantages MIST has over existing analysis software. In addition, we present a number of diverse applications to scanning electron microscopy, atomic force microscopy, magnetic force microscopy, scanning tunneling microscopy, and fluorescent confocal laser scanning microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Review of Ultrafast Switching Power Modules: Trends, Challenges, and Technical Solutions

Benefiting from the superior properties of wide-bandgap semiconductor materials, wide-bandgap power devices demonstrate exceptional switching performance, enabling more efficient and compact power electronics systems. However, ultrafast switching poses challenges to the reliability of the system in terms of severe oscillations and voltage overshoot, electromagnetic interference, and increased risk of partial discharge. By developing advanced power module packaging for fast-switching power devices, the above-mentioned challenges can be mitigated at the packaging level, enabling the full utilization of the fast-switching capability of wide-bandgap devices. Meanwhile, such technology also lays the groundwork for packaging next-generation power devices with even higher blocking voltage and faster switching speed. In this paper, a comprehensive review of ultrafast switching power modules has been made, including the benefits and status of ultrafast switching power modules, challenges brought by ultrafast switching, and promising technologies to address these challenges. In addition, future development trends and research gaps are also discussed in this paper. Furthermore, this review can serve as a reference for future wide-bandgap power module packaging design.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Active control of potential of the geosynchronous satellites ATS-5 and ATS-6

The ATS-6 geosynchronous satellite carries two cesium ion thrusters as part of the technology experiment package. Their effectiveness in controlling the spacecraft potential was shown during normal operation of the thrusters. Auroral particle detectors were used to estimate spacecraft potential, amount of cesium propellant backflow to the spacecraft, and electron signature of the thruster. Operation of the thruster clamps the spacecraft to about -10 v in the presence of a wide range of ambient particle flux. Some positive ions from the thruster are returned to the spacecraft during this period. The plasma bridge neutralizer of the thruster is also effective in controlling the spacecraft potential. Laboratory simulation tests of the ATS-5 ion thruster thermionic emitter neutralizer showed that negative differential charging on the spacecraft surface probably prevents the emitter from completely discharging the spacecraft in flight.

Goldstein, R.↗

Small-Portion Water Dispenser

Pressure regulated and flow timed to control amount dispensed. Dispenser provides measured amount of water for reconstituting dehydrated foods and beverages. Dispenser holds food or beverage package while being filled with either cold or room-temperature water. Other uses might include dispensing of fluids or medicine. Pressure regulator in dispenser reduces varying pressure of water supply to constant pressure. Electronic timer stops flow after predetermined length of time. Timed flow at regulated pressure ensures controlled volume of water dispensed.

Joerns, J. C.↗

The IBM PC at NASA Ames

Like many large companies, Ames relies very much on its computing power to get work done. And, like many other large companies, finding the IBM PC a reliable tool, Ames uses it for many of the same types of functions as other companies. Presentation and clarification needs demand much of graphics packages. Programming and text editing needs require simpler, more-powerful packages. The storage space needed by NASA's scientists and users for the monumental amounts of data that Ames needs to keep demand the best database packages that are large and easy to use. Availability to the Micom Switching Network combines the powers of the IBM PC with the capabilities of other computers and mainframes and allows users to communicate electronically. These four primary capabilities of the PC are vital to the needs of NASA's users and help to continue and support the vast amounts of work done by the NASA employees.

Peredo, James P.↗

MEMS Applications in Aerodynamic Measurement Technology

Microelectromechanical systems (MEMS) embodies the integration of sensors, actuators, and electronics on a single substrate using integrated circuit fabrication techniques and compatible bulk and surface micromachining processes. Silicon and its derivatives form the material base for the MEMS technology. MEMS devices, including microsensors and microactuators, are attractive because they can be made small (characteristic dimension about 100 microns), be produced in large numbers with uniform performance, include electronics for high performance and sophisticated functionality, and be inexpensive. For aerodynamic measurements, it is preferred that sensors be small so as to approximate measurement at a point, and in fact, MEMS pressure sensors, wall shear-stress sensors, heat flux sensors and micromachined hot wires are nearing application. For the envisioned application to wind tunnel models, MEMS sensors can be placed on the surface or in very shallow grooves. MEMS devices have often been fabricated on stiff, flat silicon substrates, about 0.5 mm thick, and therefore were not easily mounted on curved surfaces. However, flexible substrates are now available and heat-flux sensor arrays have been wrapped around a curved turbine blade. Electrical leads can also be built into the flexible substrate. Thus MEMS instrumented wind tunnel models do not require deep spanwise grooves for tubes and leads that compromise the strength of conventionally instrumented models. With MEMS, even the electrical leads can potentially be eliminated if telemetry of the signals to an appropriate receiver can be implemented. While semiconductor silicon is well known for its electronic properties, it is also an excellent mechanical material for MEMS applications. However, silicon electronics are limited to operations below about 200 C, and silicon's mechanical properties start to diminish above 400 C. In recent years, silicon carbide (SiC) has emerged as the leading material candidate for applications in high temperature environments and can be used for high-temperature MEMS applications. With SiC, diodes and more complex electronics have been shown to operate to about 600 C, while the mechanical properties of SiC are maintained to much higher temperatures. Even when MEMS devices show benefits in the laboratory, there are many packaging challenges for any aeronautics application. Incorporating MEMS into these applications requires new approaches to packaging that goes beyond traditional integrated circuit (IC) packaging technologies. MEMS must interact mechanically, as well as electrically with their environment, making most traditional chip packaging and mounting techniques inadequate. Wind tunnels operate over wide temperature ranges in an environment that is far from being a 'clean-room.' In flight, aircraft are exposed to natural elements (e.g. rain, sun, ice, insects and dirt) and operational interferences(e.g. cleaning and deicing fluids, and maintenance crews). In propulsion systems applications, MEMS devices will have to operate in environments containing gases with very high temperatures, abrasive particles and combustion products. Hence deployment and packaging that maintains the integrity of the MEMS system is crucial. This paper presents an overview of MEMS fabrication and materials, descriptions of available sensors with more details on those being developed in our laboratories, and a discussion of sensor deployment options for wind tunnel and flight applications.

Reshotko, E.↗

Performance of MEMS Silicon Oscillator, ASFLM1, under Wide Operating Temperature Range

Over the last few years, MEMS (Micro-Electro-Mechanical Systems) resonator-based oscillators began to be offered as commercial-off-the-shelf (COTS) parts by a few companies [1-2]. These quartz-free, miniature silicon devices could compete with the traditional crystal oscillators in providing the timing (clock function) for many digital and analog electronic circuits. They provide stable output frequency, offer great tolerance to shock and vibration, and are immune to electro-static discharge [1-2]. In addition, they are encapsulated in compact lead-free packages, cover a wide frequency range (1 MHz to 125 MHz), and are specified, depending on the grade, for extended temperature operation from -40 C to +85 C. The small size of the MEMS oscillators along with their reliability and thermal stability make them candidates for use in space exploration missions. Limited data, however, exist on the performance and reliability of these devices under operation in applications where extreme temperatures or thermal cycling swings, which are typical of space missions, are encountered. This report presents the results of the work obtained on the evaluation of an ABRACON Corporation MEMS silicon oscillator chip, type ASFLM1, under extreme temperatures.

Patterson, Richard L.↗

Current and Future Parts Management at NASA

This presentation provides a high level view of current and future electronic parts management at NASA. It describes a current perspective of the new human space flight direction that NASA is beginning to take and how that could influence parts management in the future. It provides an overview of current NASA electronic parts policy and how that is implemented at the NASA flight Centers. It also describes some of the technical challenges that lie ahead and suggests approaches for their mitigation. These challenges include: advanced packaging, obsolescence and counterfeits, the global supply chain and Commercial Crew, a new direction by which NASA will utilize commercial launch vehicles to get astronauts to the International Space Station.

Sampson, Michael J.↗

NASA Tech Briefs, March 2012

The topics include: 1) Spectral Profiler Probe for In Situ Snow Grain Size and Composition Stratigraphy; 2) Portable Fourier Transform Spectroscopy for Analysis of Surface Contamination and Quality Control; 3) In Situ Geochemical Analysis and Age Dating of Rocks Using Laser Ablation-Miniature Mass Spectrometer; 4) Physics Mining of Multi-Source Data Sets; 5) Photogrammetry Tool for Forensic Analysis; 6) Connect Global Positioning System RF Module; 7) Simple Cell Balance Circuit; 8) Miniature EVA Software Defined Radio; 9) Remotely Accessible Testbed for Software Defined Radio Development; 10) System-of-Systems Technology-Portfolio-Analysis Tool; 11) VESGEN Software for Mapping and Quantification of Vascular Regulators; 12) Constructing a Database From Multiple 2D Images for Camera Pose Estimation and Robot Localization; 13) Adaption of G-TAG Software for Validating Touch and Go Asteroid Sample Return Design Methodology; 14) 3D Visualization for Phoenix Mars Lander Science Operations; 15) RxGen General Optical Model Prescription Generator; 16) Carbon Nanotube Bonding Strength Enhancement Using Metal Wicking Process; 17) Multi-Layer Far-Infrared Component Technology; 18) Germanium Lift-Off Masks for Thin Metal Film Patterning; 19) Sealing Materials for Use in Vacuum at High Temperatures; 20) Radiation Shielding System Using a Composite of Carbon Nanotubes Loaded With Electropolymers; 21) Nano Sponges for Drug Delivery and Medicinal Applications; 22) Molecular Technique to Understand Deep Microbial Diversity; 23) Methods and Compositions Based on Culturing Microorganisms in Low Sedimental Fluid Shear Conditions; 24) Secure Peer-to-Peer Networks for Scientific Information Sharing; 25) Multiplexer/Demultiplexer Loading Tool (MDMLT); 26) High-Rate Data-Capture for an Airborne Lidar System; 27) Wavefront Sensing Analysis of Grazing Incidence Optical Systems; 28) Foam-on-Tile Damage Model; 29) Instrument Package Manipulation Through the Generation and Use of an Attenuated-Fluent Gas Fold; 30) Multicolor Detectors for Ultrasensitive Long-Wave Imaging Cameras; 31) Lunar Reconnaissance Orbiter (LRO) Command and Data Handling Flight Electronics Subsystem; and 32) Electro-Optic Segment-Segment Sensors for Radio and Optical Telescopes.

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Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Computational synthesis of 2D materials: A high-throughput approach to materials design

2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. Here, to assist in the selection of suitable substrates for the synthesis of as-yet hypothetical 2D materials, we have developed an open-source high-throughput workflow package, Hetero2d, that searches for low-lattice mismatched substrate surfaces for any 2D material and determines the stability of these 2D-substrate heterostructures using density functional theory (DFT) simulations. Hetero2d automates the generation of 2D-substrate heterostructures, the creation of DFT input files, the submission and monitoring of computational jobs on supercomputing facilities, and the storage of relevant parameters alongside the post-processed results in a MongoDB database. We demonstrate the capability of Hetero2d in identifying stable 2D-substrate heterostructures for four 2D materials, namely 2H-MoS 2 , 1T- and 2H-NbO 2 , and hexagonal-ZnTe, considering 50 cubic elemental substrates. We find Cu, Hf, Mn, Nd, Ni, Pd, Re, Rh, Sc, Ta, Ti, V, W, Y, and Zr substrates sufficiently stabilize the formation energies of these 2D materials, with binding energies in the range of ~0.1–0.6 eV/atom. Upon examining the z-separation, the charge transfer, and the electronic density of states at the 2D-substrate interface, we find a covalent type bonding at the interface which suggests that these substrates can be used as contact materials for the 2D materials. Hetero2d is available on GitHub as an open-source package under the GNU license.

36 MATERIALS SCIENCE↗

The Wind and Temperature Spectrometer (WTS) in the Atmospheric Neutral Density Experiment (ANDE) Satellite

Miniaturization efforts in new spectrometers for ionosphere/thermosphere investigations of the ion-drifts and neutral winds and corresponding temperatures make possible very light (about 250 g) packages consuming less than 0.4 W. Previously described, our approach measures the angular and energy distributions of neutral atoms and molecules (or ions) in two perpendicular planes; using those distributions to determine the full wind vector, the temperature and the relative densities of O and N2, as required for the ANDE mission. The measurements require two separate electron impact ion sources each with its own electron beam cathode. We have developed a low-temperature thermionic emission cathode that delivers 1 mA electron current at 80 mW power, making it possible to operate neutral wind-temperature experiments for the first time with powers less than 0.5 W. Advances in the ion optics of the energy-angle spectrometer enhance the energy resolution-aperture product more than a factor of 3 to enable energy resolutions of a few percent with large apertures. With these technology improvements it is now possible to obtain the full neutral wind vector, temperature and O/N2, density ratio once per second in a 250g/0.4W package with sensitivity up to about 500 km altitude in the thermosphere. We will describe the WTS as deployed in ANDE and show simulated data with the non-linear least squares analysis to illustrate expected performance of the WTS in the estimated errors in the three components of the wind, the temperature, and the relative densities.

Herrero, F. A.↗

Preparation of nanofibrillated cellulose and application in reinforced PLA/starch nanocomposite film

Polylactic acid (PLA), one of the most promising biopolymers with exceptional properties, is being used in a wide variety of applications in diverse fields. However, low degradation rate, relatively high cost and inherently high brittleness of PLA severely hamper its further development, particularly in functional nanocomposites for bio-based packaging. In the present work, green, biodegradable and reinforced PLA-based nanocomposite films were designed and prepared, where starch was incorporated for reducing the overall cost of nanocomposites for large-scale application, and nanofibrillated cellulose (NFC) isolated from microcrystalline cellulose (MCC) via a completely green process was employed as a reinforcing phase. Initially, the morphology structure and dimension of the NFC samples isolated by high-pressure homogenization (HPH) coupled with hot water pretreatment were characterized using SEM, FT-IR, XRD, and laser scattering particle analyzer. Moreover, the effect of NFC loadings on the rheological behavior of the PLA based nanocomposite suspensions and the overall properties of the corresponding nanocomposite films were investigated. Results indicated that increased NFC loadings reduced the shear viscosity and shear stress of the nanocomposite suspensions. Furthermore, the desired PLA/starch/NFC nanocomposite films were found to exhibit improved tensile strength, Young’s modulus and reduced air permeability in comparison to pure PLA/starch films. This work offered an effective route for the preparation of biodegradable and reinforced PLA-based nanocomposite films, which may be promising bio-nanocomposite materials for food packaging applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗