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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Polyimides Containing Silver Trifluoroacetylacetonate

Mechanically strong, flexible, thermally stable, electrically conductive films and coatings suitable for use in electronics industry made by incorporating silver trifluoroacetylacetonate into linear aromatic condensation polyimides. In experimental films, most successful combinations of flexibility and conductivity obtained by use of 1:1, 1:1.74, and 1:2 mole ratios of silver trifluoroacetylacetonate per polyimide repeat unit. Other concentrations of silver trifluoroacetylacetonate used with different heat-treatment schedules to obtain conductive silver-impregnated films.

Stoakley, Diane M.↗
DOE OSTI2015

Study of harsh environment operation of flexible ferroelectric memory integrated with PZT and silicon fabric

Flexible memory can enable industrial, automobile, space, and smart grid centered harsh/extreme environment focused electronics application(s) for enhanced operation, safety, and monitoring where bent or complex shaped infrastructures are common and state-of-the-art rigid electronics cannot be deployed. Therefore, we report on the physical-mechanical-electrical characteristics of a flexible ferroelectric memory based on lead zirconium titanate as a key memory material and flexible version of bulk mono-crystalline silicon (100). The experimented devices show a bending radius down to 1.25 cm corresponding to 0.16% nominal strain (high pressure of ∼260 MPa), and full functionality up to 225 °C high temperature in ambient gas composition (21% oxygen and 55% relative humidity). The devices showed unaltered data retention and fatigue properties under harsh conditions, still the reduced memory window (20% difference between switching and non-switching currents at 225 °C) requires sensitive sense circuitry for proper functionality and is the limiting factor preventing operation at higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Anomalous absorption of electromagnetic waves by 2D transition metal carbonitride Ti 3 CNT x (MXene)

Lightweight, ultrathin, and flexible electromagnetic interference (EMI) shielding materials are needed to protect electronic circuits and portable telecommunication devices and to eliminate cross-talk between devices and device components. Here, we show that a two-dimensional (2D) transition metal carbonitride, Ti 3 CNT x MXene, with a moderate electrical conductivity, provides a higher shielding effectiveness compared with more conductive Ti 3 C 2 T x or metal foils of the same thickness. This exceptional shielding performance of Ti 3 CNT x was achieved by thermal annealing and is attributed to an anomalously high absorption of electromagnetic waves in its layered, metamaterial-like structure. These results provide guidance for designing advanced EMI shielding materials but also highlight the need for exploring fundamental mechanisms behind interaction of electromagnetic waves with 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2015

A MGy radiation-hardened sensor instrumentation link for nuclear reactor monitoring and remote handling

Decommissioning, dismantling and remote handling applications in nuclear facilities all require robotic solutions that are able to survive in radiation environments. Recently raised safety, radiation hardness and cost efficiency demands from both the nuclear regulatory and the society impose severe challenges in traditional methods. For example, in case of the dismantling of the Fukushima sites, solutions that survive accumulated doses higher than 1 MGy are mandatory. To allow remote operation of these tools in nuclear environments, electronics were used to be shielded with several centimeters of lead or even completely banned in these solutions. However, shielding electronics always leads to bulky and heavy solutions, which reduces the flexibility of robotic tools. It also requires longer repair time and produces extra waste further in a dismantling or decommissioning cycle. In addition, often in current reactor designs, due to size restrictions and the need to inspect very tight areas there are limitations to the use of shielding. A MGy radiation-hardened sensor instrumentation link developed by MAGyICS provides a solution to build a flexible, easy removable and small I and C module with MGy radiation tolerance without any shielding. Hereby it removes all these pains to implement electronics in robotic tools. The demonstrated solution in this poster is developed for ITER Remote Handling equipments operating in high radiation environments (>1 MGy) in and around the Tokamak. In order to obtain adequately accurate instrumentation and control information, as well as to ease the umbilical management, there is a need of front-end electronics that will have to be located close to those actuators and sensors on the remote handling tool. In particular, for diverter remote handling, it is estimated that these components will face gamma radiation up to 300 Gy/h (in-vessel) and a total dose of 1 MGy. The radiation-hardened sensor instrumentation link presented here, consists of multiple in-house developed, state-of-the-art building blocks. They have all been assessed and characterized up to a dose higher than 1 MGy. The first block in the signal chain is a smaller than 1 uV offset, low noise instrumentation amplifier that has a programmable gain between 8 and 256. This amplifier is followed by a high precision 16 bit ADC. Its main function is to digitize the amplified signal coming from the amplifier. The output of the ADC is a serial digital data stream. The next block is a 8 channel digital multiplexer. It converts the 8 digital data streams into 1 digital data stream. Hereby the instrumentation solution reduces the number of cables from 16 to 1 (8* 2 analogue differential signals). In addition, the multiplexer modules can be combined with other modules to reduce even further the number of cables. Every instrumentation solution requires a stable high precision voltage reference. Therefore also a bandgap reference has been developed and assessed under gamma irradiation. A low jitter, 10 MHz clock generator has been developed and qualified to clock the ADC and the multiplexer with high accuracy. Finally, an on-chip radiation-hard temperature sensor is also included. A complete remote, real-time test setup was prepared by MAGyICS in cooperation with Fusion for Energy to qualify the sensor instrumentation link at SCK-CEN. It is qualified by closely following the ESCC22900 space standard for electronics used in a radiation environment. The main benefit of the sensor instrumentation solution discussed here is that it can be directly employed in a MGy-level accumulated dose radiation environment, therefore it can digitize and multiplex sensor readout values early in the signal chain. Hereby the sensor values are not distorted by external interferences on the long transmission cable. Moreover it allows readout and digitize multiple low-bandwidth sensors ( pressure and temperature sensors, thermocouples, angular resolvers and LVDTs). Hence these instrumentation modules can be used to follow the trend of the digitalization in the nuclear industry. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Front-end Electronics for Unattended Measurement (FEUM). Results of Prototype Evaluation

The International Atomic Energy Agency (IAEA) deploys unattended monitoring systems to provide continuous monitoring of nuclear material within safeguarded facilities around the world. As the number of unattended monitoring instruments increases, the IAEA is challenged to become more efficient in the implementation of those systems. In 2010, the IAEA initiated the Front-End Electronics for Unattended Measurement (FEUM) project with the goals of greater flexibility in the interfaces to various sensors and data acquisition systems, and improved capabilities for remotely located sensors (e.g., where sensor and front-end electronics might be separated by tens of meters). In consultation with the IAEA, a technical evaluation of a candidate FEUM device produced by a commercial vendor has been performed. This evaluation assessed the device against the IAEA’s original technical specifications and a broad range of important parameters that include sensor types, cable lengths and types, industrial electromagnetic noise that can degrade signals from remotely located detectors, and high radiation fields. Testing data, interpretation, findings and recommendations are provided.

Conrad, Ryan C.↗
DOE OSTI2015

FRONT-END ELECTRONICS FOR UNATTENDED SAFEGUARDS SYSTEMS: TESTING OF A CANDIDATE DEVICE

The International Atomic Energy Agency (IAEA) deploys unattended monitoring systems to provide continuous monitoring of nuclear material within safeguarded facilities around the world. As the number of unattended monitoring instruments increases, the IAEA is challenged to become more efficient in the implementation of those systems. In 2010, the IAEA initiated the Front-End Electronics for Unattended Measurement (FEUM) project with the goals of greater flexibility in the interfaces to various sensors and data acquisition systems, and improved capabilities for remotely located sensors (e.g., where sensor and front-end electronics might be separated by tens of meters). In consultation with the IAEA, a technical evaluation of a candidate FEUM device produced by a commercial vendor is being performed. This evaluation is assessing the device against the IAEA’s original technical specifications and a broad range of important parameters that included sensor types, cable types, and industrial electromagnetic noise that can degrade signals from remotely located detectors. Testing has been performed in a laboratory and also in environments representative of IAEA deployments. The results are expected to inform the IAEA about where and how FEUM devices might be implemented in the field. Data and preliminary findings from the testing performed to date are presented.

Smith, Leon E.↗
DOE OSTI2026

Structural modulation, physical properties, and electronic band structure of the kagome metal UCr 6 ⁢Ge 6

The chemical flexibility of the 𝑅⁢𝑀 6 ⁢𝑋 6 stoichiometry, where an 𝑓-block element is intercalated in the CoSn structure type, allows for the tuning of flatbands associated with kagome lattices to the Fermi level and for emergent phenomena due to interactions between the 𝑓- and 𝑑-electron lattices. Yet, 5⁢𝑓 members of the “166” compounds are underrepresented compared with 4⁢𝑓 members. In this work, we report single-crystal growth of UCr 6 ⁢Ge 6 , which crystallizes in a monoclinically distorted Y 0.5⁢ Co 3 ⁢Ge 3 -type structure. The real-space character of the modulation, which is unique within the 𝑅⁢𝑀 6 ⁢𝑋 6 family, is approximated by a 3×1×2 supercell of the average monoclinic cell. The compound has kagome-lattice flatbands near the Fermi level and a moderately enhanced electronic heat capacity, as evidenced by its low-temperature Sommerfeld coefficient (𝛾=86.5 mJ mol −1 K −2 ) paired with band structure calculations. The small, isotropic magnetization and featureless resistivity of UCr 6 ⁢Ge 6 suggest itinerant uranium 5⁢𝑓 electrons and Pauli paramagnetism. Angle-resolved photoemission spectroscopy results provide evidence for uranium 5⁢𝑓 weight at the Fermi level and for a flatband near the Fermi level associated with the chromium 3⁢𝑑 kagome lattice. The isotropic magnetic behavior of the uranium 5⁢𝑓 electrons starkly contrasts with localized behavior in other uranium 166 compounds, highlighting the high tunability of the magnetic ground state across the material family.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanically robust and superior conductive n-type polymer binders for high-performance micro-silicon anodes in lithium-ion batteries

Compared with nanostructured silicon (Si), the Si microparticle (SiMP) has more commercial prospects due to its low cost. However, SiMPs suffer from unavoidable fracture during electrochemical cycling owing to their significant volume change. Here we develop a series of novel n-type conductive polymer binders (CPBs) for SiMP anodes in lithium-ion batteries owing to their superior properties. Extraordinary electrochemical performance of cells with such unique binders could be achieved, which is because these designed polymers contain electron-withdrawing oxadiazole ring groups and easily ionizable sulfonate polar groups, exhibiting excellent ionic conductivity, outstanding wettability to the electrolyte, and improved electronic conductivity after doping. Moreover, the coexistence of rigid and flexible chains enables them to have exceptional strength and ductility. Besides, a unique electrochromic approach has been utilized to investigate the energy gap of the CPBs in n-doping states. The ionic and electronic conductivities of prepared CPBs in an eigenstate and n-doping state have been systematically studied by the electrochemical method, filling the current research gap in this field. Due to the high conductivity of b-POD, the capacity of SiMPs (4200 mA h g –1 ) can be almost entirely released during the first cycle of discharge, while the SiMP anodes prepared with the PAALi or CMC binder show a much lower initial capacity. Here, the high conductivity of b-POD also endows it with better cycling performance than non-conductive binders especially at high current densities, demonstrating its excellent fast-charging ability. More essentially, this work provides polymer binders without any intricate structural designs to obtain high-performance SiMP batteries, significantly enhancing their practical applications.

25 ENERGY STORAGE↗
NASA NTRS2013

BOK-Printed Electronics

The use of printed electronics technologies (PETs), 2D or 3D printing approaches either by conventional electronic fabrication or by rapid graphic printing of organic or nonorganic electronic devices on various small or large rigid or flexible substrates, is projected to grow exponentially in commercial industry. This has provided an opportunity to determine whether or not PETs could be applicable for low volume and high-reliability applications. This report presents a summary of literature surveyed and provides a body of knowledge (BOK) gathered on the current status of organic and printed electronics technologies. It reviews three key industry roadmaps- on this subject-OE-A, ITRS, and iNEMI-each with a different name identification for this emerging technology. This followed by a brief review of the status of the industry on standard development for this technology, including IEEE and IPC specifications. The report concludes with key technologies and applications and provides a technology hierarchy similar to those of conventional microelectronics for electronics packaging. Understanding key technology roadmaps, parameters, and applications is important when judicially selecting and narrowing the follow-up of new and emerging applicable technologies for evaluation, as well as the low risk insertion of organic, large area, and printed electronics.

Ghaffarian, Reza↗
NASA NTRS2000

Laser Welding in Electronic Packaging

The laser has proven its worth in numerous high reliability electronic packaging applications ranging from medical to missile electronics. In particular, the pulsed YAG laser is an extremely flexible and versatile too] capable of hermetically sealing microelectronics packages containing sensitive components without damaging them. This paper presents an overview of details that must be considered for successful use of laser welding when addressing electronic package sealing. These include; metallurgical considerations such as alloy and plating selection, weld joint configuration, design of optics, use of protective gases and control of thermal distortions. The primary limitations on use of laser welding electronic for packaging applications are economic ones. The laser itself is a relatively costly device when compared to competing welding equipment. Further, the cost of consumables and repairs can be significant. These facts have relegated laser welding to use only where it presents a distinct quality or reliability advantages over other techniques of electronic package sealing. Because of the unique noncontact and low heat inputs characteristics of laser welding, it is an ideal candidate for sealing electronic packages containing MEMS devices (microelectromechanical systems). This paper addresses how the unique advantages of the pulsed YAG laser can be used to simplify MEMS packaging and deliver a product of improved quality.

Source record↗
NASA NTRS1996

Comparison of Long-Term Storage in Chemical Fixatives on Morphology and Anatomy of Super-Dwarf Wheat

Wheat plants (Triticum aestivum L. cv Super-Dwarf) are grown in the microgravity of space and harvested for morphological and anatomical comparison with those exposed to gravity on earth. Such plants are subjected to relatively long periods of storage in chemical fixatives. Examination, evaluation and verification that the integrity of the vascular system is maintained for extended periods of storage in fixatives are required. McDowell and Trump's [4% Formaldehyde -- 1 % Glutaraldehyde (4F: 1 G)] or Variant I [(Russian Fixative): Formalin: Acetic Acid: Alcohol] fixatives, adjusted to pH 7.2, were placed in Aclam(TM), FilmORap(TM), or FilmOSun(TM) plastic bags on April 4, 1994. Wheat seedlings were harvested on days 9, 28, and 68 and preserved in these fixatives. Subsamples of leaves and/or seeds were taken from these stocks after various times in storage, dehydrated, and embedded in Spurr's, LR White's or Unicryl resin. Semithin (1 mm) and thin (50-70 nm) sections were examined by light and transmission electron microscopy. In a few sections, we have observed a slight plasmolysis of the cytostol in leaf tissue fixed with the Variant I, but overall there seem to be no major artifacts in the anatomical structure. The plasmalemma and other organelles appeared normal in the McDowell and Trump fixative. Use of differential chromophores suggests that LR White or Unicryl resins may give greater flexibility for enzyme localizations at both the light and electron microscopical levels.

Bubenheim, David L.↗
DOE OSTI2021

Flexible and high-performance electrochromic devices enabled by self-assembled 2D TiO 2 /MXene heterostructures

Transition metal oxides (TMOs) are promising electrochromic (EC) materials for applications such as smart windows and displays, yet the challenge still exists to achieve good flexibility, high coloration efficiency and fast response simultaneously. MXenes (e.g. Ti 3 C 2 T x ) and their derived TMOs (e.g. 2D TiO 2 ) are good candidates for high-performance and flexible EC devices because of their 2D nature and the possibility of assembling them into loosely networked structures. Here we demonstrate flexible, fast, and high-coloration-efficiency EC devices based on self-assembled 2D TiO 2 /Ti 3 C 2 T x heterostructures, with the Ti 3 C 2 T x layer as the transparent electrode, and the 2D TiO 2 layer as the EC layer. Benefiting from the well-balanced porosity and connectivity of these assembled nanometer-thick heterostructures, they present fast and efficient ion and electron transport, as well as superior mechanical and electrochemical stability. We further demonstrate large-area flexible devices which could potentially be integrated onto curved and flexible surfaces for future ubiquitous electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural insight on assembly-line catalysis in terpene biosynthesis

Fusicoccadiene synthase from Phomopsis amygdali (PaFS) is a unique bifunctional terpenoid synthase that catalyzes the first two steps in the biosynthesis of the diterpene glycoside Fusicoccin A, a mediator of 14-3-3 protein interactions. The prenyltransferase domain of PaFS generates geranylgeranyl diphosphate, which the cyclase domain then utilizes to generate fusicoccadiene, the tricyclic hydrocarbon skeleton of Fusicoccin A. Here, we use cryo-electron microscopy to show that the structure of full-length PaFS consists of a central octameric core of prenyltransferase domains, with the eight cyclase domains radiating outward via flexible linker segments in variable splayed-out positions. Cryo-electron microscopy and chemical crosslinking experiments additionally show that compact conformations can be achieved in which cyclase domains are more closely associated with the prenyltransferase core. This structural analysis provides a framework for understanding substrate channeling, since most of the geranylgeranyl diphosphate generated by the prenyltransferase domains remains on the enzyme for cyclization to form fusicoccadiene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Damage Detection and Electrical Performance Impact of Flat-Flexible Circuits

Flat-flexible circuits or ‘flex circuits’ have varied applications in electronics and in explosive detonation systems. They pose advantages over conventional coaxial cables in their ability to fit into small mechanical envelopes and routings. A typical flex circuit is composed of a laminated assembly of multiple layers of conductor and dielectric materials. Copper, because of its high electrical conductivity, is one of the primary materials used in flex circuit conductors. The conductor must maintain structural integrity and electrical continuity when the flexible circuit is bent during processing or to fit an application envelope. Under some strain conditions a cable may have degraded electrical performance even though visible damage may not be evident. Dislocation density can increase by mechanisms such as dislocation forest hardening, where gliding dislocations in primary slip planes get pinned at obstacles and form Frank-Read sources. Dislocation density increases within the conductor layers may impact electrical resistivity but would not necessarily result in visible mechanical failure. In some detonation applications, such as for building implosion for demolition, the time for signal transmission and voltage used for firing detonators can be critical. If the resistance in a single flex cable within a building demolition array is too high, the resultant demolition shape may be asymmetric, leading to unplanned damage to nearby structures and potential hazards to public safety. This study will apply non-destructive evaluation techniques to evaluate the detectability of damage accumulation in flat, flexible copper-conductor cables and discuss potential implications to their practical use.

42 ENGINEERING↗
DOE OSTI2016

Polyhedral 3D structure of human plasma very low density lipoproteins by individual particle cryo-electron tomography

Human VLDLs assembled in the liver and secreted into the circulation supply energy to peripheral tissues. VLDL lipolysis yields atherogenic LDLs and VLDL remnants that strongly correlate with CVD. Although the composition of VLDL particles has been well-characterized, their 3D structure is elusive because of their variations in size, heterogeneity in composition, structural flexibility, and mobility in solution. Here, we employed cryo-electron microscopy and individual-particle electron tomography to study the 3D structure of individual VLDL particles (without averaging) at both below and above their lipid phase transition temperatures. The 3D reconstructions of VLDL and VLDL bound to antibodies revealed an unexpected polyhedral shape, in contrast to the generally accepted model of a spherical emulsion-like particle. The smaller curvature of surface lipids compared with HDL may also reduce surface hydrophobicity, resulting in lower binding affinity to the hydrophobic distal end of the N-terminal β-barrel domain of cholesteryl ester transfer protein (CETP) compared with HDL. The directional binding of CETP to HDL and VLDL may explain the function of CETP in transferring TGs and cholesteryl esters between these particles. This first visualization of the 3D structure of VLDL could improve our understanding of the role of VLDL in atherogenesis.

59 BASIC BIOLOGICAL SCIENCES↗