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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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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Design, synthesis, and antihypertensive activity of new pyrimidine derivatives endowing new pharmacophores

A new series of achiral pyrimidine derivatives based on nifedipine-like structure was designed and synthesized. These pyrimidyl derivatives contained hydrazine, hydrazones, acetohydrazide, differently substituted benzylidene functionalities, benzosulfohydrazine, various heterocycles such as pyrazole, pyrazolidinedione, thiazoline, and thiazolidinone rings, and fused ring systems such as triazolopyrimidine and pyrimidotriazine rings. Compounds 5a, 5b, 11b, 8b, 9b–d, and 15b showed a decrease in mean arterial rabbit blood pressure (MABP) ranging from 51.4 to 78.2 mmHg in rabbits in comparison with nifedipine-treated rabbits. Among these derivatives, compounds 5a, 5b, 9b, and 9c were found to exhibit calcium channel blockade activity on preparations of rabbit aortae. They exhibited relaxation in the range of 89.2% to 74.4% in comparison to nifedipine (57.6%) as well as a decrease in heart rate. Histopathological effect of compounds 5a,b on the expression of endothelial nitric oxide synthase (eNOS) was also examined on rat aorta. An intense expression of eNOS immune staining in aortic endothelium was seen for compound 5b indicating that it lowered blood pressure via activation of eNOS expression in aorta.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Hierarchical Materials as Tailored Nuclear Waste Forms: A Perspective

This perspective focuses on the synthesis, characterization and modeling of three classes of hierarchical materials with potential for sequestering radionuclides: nanoparticles, porous frameworks and crystalline salt inclusion phases. The scientific impact of hierarchical structures and the development of the underlying crystal chemistry is discussed as laying the groundwork for the design, local structure control, and synthesis of new forms of matter with tailored properties. This requires development of the necessary scientific understanding of such complex structures through integrated synthesis, characterization, and modeling studies that can allow their purposeful creation and properties. The ultimate practical aim is to provide the means to create novel structure types that can simultaneously sequester multiple radionuclides. The result will lead to the creation of safe and efficient, long lasting waste forms for fission products and transuranic elements that are the products of nuclear materials processing waste streams. The generation of the scientific base for working toward that goal is presented.

hierarchal material, review article, nuclear waste↗
DOE OSTI2024

Superlative mechanical energy absorbing efficiency discovered through self-driving lab-human partnership

Energy absorbing efficiency is a key determinant of a structure’s ability to provide mechanical protection and is defined by the amount of energy that can be absorbed prior to stresses increasing to a level that damages the system to be protected. Here, we explore the energy absorbing efficiency of additively manufactured polymer structures by using a self-driving lab (SDL) to perform >25,000 physical experiments on generalized cylindrical shells. We use a human-SDL collaborative approach where experiments are selected from over trillions of candidates in an 11-dimensional parameter space using Bayesian optimization and then automatically performed while the human team monitors progress to periodically modify aspects of the system. The result of this human-SDL campaign is the discovery of a structure with a 75.2% energy absorbing efficiency and a library of experimental data that reveals transferable principles for designing tough structures.

42 ENGINEERING↗
DOE OSTI2015

Long-term stewardship - surveillance and maintenance at Hanford - 15155

In FY 2015, Hanford's Long-Term Stewardship (LTS) Program is tasked to complete the required entries into five cocooned plutonium production reactors (105-C, 105-D, 105-F, 105-H and 105-N), which sit adjacent to the Columbia River. The first reactor entered in October 2014, the cocooned plutonium production reactor, 105-F, signaled the LTS Program's entry into the Surveillance and Maintenance (S and M) era. Reactor entries at Hanford are conducted at 5-year intervals to assess the condition of the structures and evaluate potential deterioration of the reactor core, shield walls and roof. The cocooned structures are designed to protect the reactor core for up to 75 years while radioactive decay continues, ultimately making the structures safe for demolition and removal. The 105-F entry demonstrates that the LTS program at Hanford is shifting from a program focused on transitioning cleaned up land and waste sites to a program focused primarily on S and M activities. The entry process is carefully planned, choreographed and monitored to ensure safety of the workers and minimize the time the reactor structure is opened. The process includes controlled opening of the reactor, air quality monitoring, structural safety inspections, and radiological clearance. Once the structure is cleared for entry, assessments of the structural integrity and radiologic conditions are completed. Evaluation of the interior temperature and flood monitoring equipment is conducted. Facility visits by regulators and DOE personnel close out the process prior to welding the door closed until the next assessment, five years later. This paper will document execution of the entry work package, identify challenges overcome, and provide video documentation as reference material for future workers and the public. The current LTS program has responsibility for approximately 100,000 acres, over 200 waste sites and six cocooned reactors. Just over 5,600 documents have been identified, indexed and tagged for storage in the LTS document library. The program has successfully completed seven consecutive transitions since July 2011, with six more transitions planned in the next 18 months to support the U.S. Department of Energy Richland Operations Office's (DOE-RL) near-term cleanup objectives to significantly reduce the footprint of active cleanup operations for the River Corridor. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Second harmonic generation from metamaterials strongly coupled to intersubband transitions in quantum wells

We theoretically analyze the second harmonic generation capacity of two-dimensional periodic metamaterials comprising sub-wavelength resonators strongly coupled to intersubband transitions in quantum wells (QWs) at mid-infrared frequencies. The metamaterial is designed to support a fundamental resonance at ∼30 THz and an orthogonally polarized resonance at the second harmonic frequency (∼60 THz), while the asymmetric quantum well structure is designed to provide a large second order susceptibility. Upon continuous wave illumination at the fundamental frequency we observe second harmonic signals in both the forward and backward directions, with the forward efficiency being larger. We calculate the overall second harmonic conversion efficiency of the forward wave to be ∼1.3 × 10{sup −2} W/W{sup 2}—a remarkably large value, given the deep sub-wavelength dimensions of the QW structure (about 1/15th of the free space wavelength of 10 μm). The results shown in this Letter provide a strategy for designing easily fabricated sources across the entire infrared spectrum through proper choice of QW and resonator designs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Designed Single-Step Synthesis, Structure, and Derivative Textural Properties of Well-Ordered Layered Penta-coordinate Silicon Alcoholate Complexes

The controllable synthesis of well-ordered layered materials with specific nanoarchitecture poses a grand challenge in materials chemistry. Here the solvothermal synthesis of two structurally analogous 5-coordinate organosilicate complexes through a novel transesterification mechanism is reported. Since the polycrystalline nature of the intrinsic hypervalent Si complex thwarts the endeavor in determining its structure, a novel strategy concerning the elegant addition of a small fraction of B species as an effective crystal growth mediator and a sacrificial agent is proposed to directly prepare diffraction-quality single crystals without disrupting the intrinsic elemental type. In the determined crystal structure, two monomeric primary building units (PBUs) self-assemble into a dimeric asymmetric secondary BU via strong Na+O2- ionic bonds. The designed one-pot synthesis is straightforward, robust, and efficient, leading to a well-ordered (10)-parallel layered Si complex with its principal interlayers intercalated with extensive van der Waals gaps in spite of the presence of substantial Na+ counter-ions as a result of unique atomic arrangement in its structure. However, upon fast pyrolysis, followed by acid leaching, both complexes are converted into two SiO2 composites bearing BET surface areas of 163.3 and 254.7m(2)g(-1) for the pyrolyzed intrinsic and B-assisted Si complexes, respectively. The transesterification methodology merely involving alcoholysis but without any hydrolysis side reaction is designed to have generalized applicability for use in synthesizing new layered metal-organic compounds with tailored PBUs and corresponding metal oxide particles with hierarchical porosity.

Li, XS↗
DOE OSTI2022

Designing better electrolytes

Electrolytes and the associated interphases constitute the critical components to support the emerging battery chemistries that promise tantalizing energy but involve drastic phase and structure complications. Designing better electrolytes and interphases holds the key to the success of these batteries. As the only component that interfaces with every other component in the device, an electrolyte must satisfy multiple criteria simultaneously. These include transporting ions while insulating electrons between the electrodes and maintaining stability against electrodes of extreme chemical natures: the strongly oxidative cathode and the strongly reductive anode. In most advanced batteries, the two electrodes operate at potentials far beyond the thermodynamic stability limits of electrolytes, so the stability therein has to be realized kinetically through an interphase formed from the sacrificial reactions between electrolyte and electrodes.

Meng, Y. Shirley↗
DOE OSTI2016

Dual curved photonic crystal ring resonator based channel drop filter using two-dimensional photonic crystal structure

In this paper channel drop filter (CDF) is designed using dual curved photonic crystal ring resonator (PCRR). The photonic band gap (PBG) is calculated by plane wave expansion (PWE) method and the photonic crystal (PhC) based on two dimensional (2D) square lattice periodic arrays of silicon (Si) rods in air structure have been investigated using finite difference time domain (FDTD) method. The number of rods in Z and X directions is 21 and 20 respectively with lattice constant 0.540 nm and rod radius r = 0.1 µm. The channel drop filter has been optimized for telecommunication wavelengths λ = 1.591 µm with refractive indices 3.533. In the designed structure further analysis is also done by changing whole rods refractive index and it has been observed that this filter may be used for filtering several other channels also. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm{sup 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses

Quantitative structure–property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO 2 –(61 – x)SiO 2 –17B 2 O 3 –18Na 2 O–4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO 2 were obtained and analyzed. The use of a descriptor (Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. Furthermore, the results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Design and 3D simulation of a two-cavity wide-gap relativistic klystron amplifier with high power injection

By using an electromagnetic particle-in-cell (PIC) code, an S-band two-cavity wide-gap klystron amplifier (WKA) loaded with washers/rods structure is designed and investigated for high power injection application. Influences of the washers/rods structure on the high frequency characteristics and the basic operation of the amplifier are presented. Generally, the rod structure has great impacts on the space-charge potential depression and the resonant frequency of the cavities. Nevertheless, if only the resonant frequency is tuned to the desired operation frequency, effects of the rod size on the basic operation of the amplifier are expected to be very weak. The 3-dimension (3-D) PIC simulation results show an output power of 0.98 GW corresponding to an efficiency of 33% for the WKA, with a 594 keV, 5 kA electron beam guided by an external magnetic field of 1.5 Tesla. Moreover, if a conductive plane is placed near the output gap, such as the electron collector, the beam potential energy can be further released, and the RF power can be increased to about 1.07 GW with the conversion efficiency of about 36%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Stress analysis for wall structure in mobile hot cell design

Malaysian Nuclear Agency is developing a Mobile Hot Cell (MHC) in order to handle and manage Spent High Activity Radioactive Sources (SHARS) such as teletherapy heads and irradiators. At present, there are only two units of MHC in the world, in South Africa and China. Malaysian Mobile Hot cell is developed by Malaysian Nuclear Agency with the assistance of IAEA expert, based on the design of South Africa and China, but with improved features. Stress analysis has been performed on the design in order to fulfil the safety requirement in operation of MHC. This paper discusses the loading analysis effect from the sand to the MHC wall structure.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

Computationally guided discovery of thermoelectric materials

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materials subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Reliable Thermoelectric Module Design under Opposing Requirements from Structural and Thermoelectric Considerations

Structural reliability of thermoelectric generation (TEG) systems still remains an issue especially for applications such as large scale industrial or automobile exhaust heat recovery where a TEG system is subject to dynamic loads and thermal cycling. Traditional thermoelectric (TE) system design and optimization techniques, focused on performance alone, could result in designs that may fail during operation as the geometric requirements for optimal performance (especially the power) are often in conflict with the requirements for mechanical reliability. This study focused on reducing the thermomechanical stresses in a TEG system without compromising the optimized system performance. Finite element simulations were carried out to study the effect of TE element (leg) geometry such as the leg length and cross-sectional shape under constrained material volume requirements. Results indicated that the element length has a major influence on the element stresses whereas the regular cross-sectional shapes have minor influence. Additionally, the impact of TE element stresses on the mechanical reliability is evaluated with the brittle material failure theory based on Weibull analysis. An alternate couple configuration that relies on the industry practice of redundant element design is investigated. Results showed that the alternate configuration considerably reduced the TE element and metallization stresses thereby enhancing the structural reliability with little trade-off in the optimized performance. The proposed alternate configuration could serve as a potential design modification for improving the reliability of systems optimized for thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding Stabilization in Nanoporous Intermetallic Alloy Anodes for Li-Ion Batteries Using Operando Transmission X-ray Microscopy

Tin-based alloying anodes are exciting due to their high energy density. Unfortunately, these materials pulverize after repetitive cycling due to the large volume expansion during lithiation and delithiation; both nanostructuring and intermetallic formation can help alleviate this structural damage. Here, these ideas are combined in nanoporous antimony–tin (NP-SbSn) powders, synthesized by a simple and scalable selective-etching method. The NP-SbSn exhibits bimodal porosity that facilitates electrolyte diffusion; those void spaces, combined with the presence of two metals that alloy with lithium at different potentials, further provide a buffer against volume change. This stabilizes the structure to give NP-SbSn good cycle life (595 mAh/g after 100 cycles with 93% capacity retention). Operando transmission X-ray microscopy (TXM) showed that during cycling NP-SbSn expands by only 60% in area and then contracts back nearly to its original size with no physical disintegration. The pores shrink during lithiation as the pore walls expand into the pore space and then relax back to their initial size during delithiation with almost no degradation. Importantly, the pores remained open even in the fully lithiated state, and structures are in good physical condition after the 36th cycle. The results of this work should thus be useful for designing nanoscale structures in alloying anodes.

25 ENERGY STORAGE↗
DOE OSTI2012

Structure of Hepatitis C Virus Polymerase in Complex with Primer-Template RNA

The replication of the hepatitis C viral (HCV) genome is accomplished by the NS5B RNA-dependent RNA polymerase (RdRp), for which mechanistic understanding and structure-guided drug design efforts have been hampered by its propensity to crystallize in a closed, polymerization-incompetent state. The removal of an autoinhibitory {beta}-hairpin loop from genotype 2a HCV NS5B increases de novo RNA synthesis by >100-fold, promotes RNA binding, and facilitated the determination of the first crystallographic structures of HCV polymerase in complex with RNA primer-template pairs. These crystal structures demonstrate the structural realignment required for primer-template recognition and elongation, provide new insights into HCV RNA synthesis at the molecular level, and may prove useful in the structure-based design of novel antiviral compounds. Additionally, our approach for obtaining the RNA primer-template-bound structure of HCV polymerase may be generally applicable to solving RNA-bound complexes for other viral RdRps that contain similar regulatory {beta}-hairpin loops, including bovine viral diarrhea virus, dengue virus, and West Nile virus.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Modular repeat protein sculpting using rigid helical junctions

The ability to precisely design large proteins with diverse shapes would enable applications ranging from the design of protein binders that wrap around their target to the positioning of multiple functional sites in specified orientations. We describe a protein backbone design method for generating a wide range of rigid fusions between helix-containing proteins and use it to design 75,000 structurally unique junctions between monomeric and homo-oligomeric de novo designed and ankyrin repeat proteins (RPs). Of the junction designs that were experimentally characterized, 82% have circular dichroism and solution small-angle X-ray scattering profiles consistent with the design models and are stable at 95 °C. Crystal structures of four designed junctions were in close agreement with the design models with rmsds ranging from 0.9 to 1.6 Å. Electron microscopic images of extended tetrameric structures and ~10-nm-diameter “L” and “V” shapes generated using the junctions are close to the design models, demonstrating the control the rigid junctions provide for protein shape sculpting over multiple nanometer length scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Microstructure and fracture properties of open-cell porous Ti-6Al-4V with high porosity fabricated by electron beam melting

Highlights: • The Ti-6Al-4V foams with 80% high porosity are prepared by electron beam melting. • The ligament width appears to play the major role for mechanical properties. • The work of fracture is a linear function of ligament width and roughness/width ratio. - Abstract: The open-cell porous Ti-6Al-4V structure with high porosity, intended to be applied as replacement for human cancellous bone, were fabricated by electron beam melting (EBM). Computer aided design (CAD) was applied to design porous structures using the same unit cell with different unit cell sizes from 2.5 to 4 mm, different ligament widths from 600 to 900 μm, and different pore sizes from 1200 to 1800 μm, in order to achieve high porosity of 80% in avoiding the stress shielding effect. In comparison with the CAD designs and the EBM samples, there were minor discrepancies in terms of pore size and ligament width, mainly a result of melting pool. The measured data on the Young's modulus and yield strength of the EBM porous samples can be predicted by the Gibson and Ashby model. All samples with high porosity were found to match well with cancellous bone, with Young's modulus of 2 GPa and yield stress of 31 MPa, effective to diminish the risk of stress shielding effect. For porous EBM sample with high 80% porosity, the work of fracture can increase from 15.9 to 47.6 kJ/m{sup 2} with increasing ligament width from 600 to 900 μm.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Systematic Approach to Offshore Wind Turbine Jacket Pre-Design and Optimization: Geometry, Cost, and Surrogate Structural Code Check Models

The main obstacles in preliminary design studies or optimization of jacket substructures for offshore wind turbines are high numerical expenses for structural code checks and simplistic cost assumptions. In order to create a basis for fast design evaluations, this article provides the following: firstly, a jacket model is proposed that covers topology and tube sizing with a limited set of design variables. Secondly, a cost model is proposed that goes beyond the simple and common mass-dependent approach. And thirdly, the issue of numerical efficiency is addressed by surrogate models both for fatigue and ultimate limit state code checks. In addition, this work shows an example utilizing all models. The outcome can be utilized for preliminary design studies and jacket optimization schemes and is suitable for scientific and industrial applications.

17 WIND ENERGY↗