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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Automated Target Planning for FUSE Using the SOVA Algorithm

The SOVA algorithm was originally developed under the Resilient Systems and Operations Project of the Engineering for Complex Systems Program from NASA s Aerospace Technology Enterprise as a conceptual framework to support real-time autonomous system mission and contingency management. The algorithm and its software implementation were formulated for generic application to autonomous flight vehicle systems, and its efficacy was demonstrated by simulation within the problem domain of Unmanned Aerial Vehicle autonomous flight management. The approach itself is based upon the precept that autonomous decision making for a very complex system can be made tractable by distillation of the system state to a manageable set of strategic objectives (e.g. maintain power margin, maintain mission timeline, and et cetera), which if attended to, will result in a favorable outcome. From any given starting point, the attainability of the end-states resulting from a set of candidate decisions is assessed by propagating a system model forward in time while qualitatively mapping simulated states into margins on strategic objectives using fuzzy inference systems. The expected return value of each candidate decision is evaluated as the product of the assigned value of the end-state with the assessed attainability of the end-state. The candidate decision yielding the highest expected return value is selected for implementation; thus, the approach provides a software framework for intelligent autonomous risk management. The name adopted for the technique incorporates its essential elements: Strategic Objective Valuation and Attainability (SOVA). Maximum value of the approach is realized for systems where human intervention is unavailable in the timeframe within which critical control decisions must be made. The Far Ultraviolet Spectroscopic Explorer (FUSE) satellite, launched in 1999, has been collecting science data for eight years.[1] At its beginning of life, FUSE had six gyros in two IRUs and four reaction wheels. Over time through various failures, the satellite has been left with one reaction wheel on the vehicle skew axis and two gyros. To remain operational, a control scheme has been implemented using the magnetic torque rods and the remaining momentum wheel.[2] As a consequence, there are attitude regions where there is insufficient torque authority to overcome environmental disturbances (e.g. gravity gradient torques). The situation is further complicated by the fact that these attitude regions shift inertially with time as the spacecraft moves through earth s magnetic field during the course of its orbit. Under these conditions, the burden of planning targets and target-to-target slew maneuvers has increased significantly since the beginning of the mission.[3] Individual targets must be selected so that the magnetic field remains roughly aligned with the skew wheel axis to provide enough control authority to the other two orthogonal axes. If the field moves too far away from the skew axis, the lack of control authority allows environmental torques to pull the satellite away from the target and can potentially cause it to tumble. Slew maneuver planning must factor the stability of targets at the beginning and end, and the torque authority at all points along the slew. Due to the time varying magnetic field geometry relative to any two inertial targets, small modifications in slew maneuver timing can make large differences in the achievability of a maneuver.

Heatwole, Scott↗
DOE OSTI2012

Direct measurement of the breakout reaction {sup 11}C({alpha},p){sup 14}N in explosive hydrogen-burning process

We determined the {sup 11}C({alpha},p){sup 14}N reaction rate relevant to the nucleosynthesis in explosive hydrogen-burning stars. The measurement was performed by means of the thick target method in inverse kinematics with {sup 11}C RI beams. We derived the excitation functions for the ground-state transition and excited-state transitions using time-of-flight information for the first time. The present reaction rate is compared to the previous one.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

In vivo and in vitro olefin cyclopropanation catalyzed by heme enzymes

The present invention provides methods for catalyzing the conversion of an olefin to any compound containing one or more cyclopropane functional groups using heme enzymes. In certain aspects, the present invention provides a method for producing a cyclopropanation product comprising providing an olefinic substrate, a diazo reagent, and a heme enzyme; and admixing the components in a reaction for a time sufficient to produce a cyclopropanation product. In other aspects, the present invention provides heme enzymes including variants and fragments thereof that are capable of carrying out in vivo and in vitro olefin cyclopropanation reactions. Expression vectors and host cells expressing the heme enzymes are also provided by the present invention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

In vivo and in vitro olefin cyclopropanation catalyzed by heme enzymes

The present invention provides methods for catalyzing the conversion of an olefin to any compound containing one or more cyclopropane functional groups using heme enzymes. In certain aspects, the present invention provides a method for producing a cyclopropanation product comprising providing an olefinic substrate, a diazo reagent, and a heme enzyme; and admixing the components in a reaction for a time sufficient to produce a cyclopropanation product. In other aspects, the present invention provides heme enzymes including variants and fragments thereof that are capable of carrying out in vivo and in vitro olefin cyclopropanation reactions. Expression vectors and host cells expressing the heme enzymes are also provided by the present invention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

In vivo and in vitro olefin cyclopropanation catalyzed by heme enzymes

The present invention provides methods for catalyzing the conversion of an olefin to any compound containing one or more cyclopropane functional groups using heme enzymes. In certain aspects, the present invention provides a method for producing a cyclopropanation product comprising providing an olefinic substrate, a diazo reagent, and a heme enzyme; and admixing the components in a reaction for a time sufficient to produce a cyclopropanation product. In other aspects, the present invention provides heme enzymes including variants and fragments thereof that are capable of carrying out in vivo and in vitro olefin cyclopropanation reactions. Expression vectors and host cells expressing the heme enzymes are also provided by the present invention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cytochrome P450 BM3 enzyme variants for preparation of cyclopropanes

The present invention provides methods for catalyzing the conversion of an olefin to any compound containing one or more cyclopropane functional groups using heme enzymes. In certain aspects, the present invention provides a method for producing a cyclopropanation product comprising providing an olefinic substrate, a diazo reagent, and a heme enzyme; and admixing the components in a reaction for a time sufficient to produce a cyclopropanation product. In other aspects, the present invention provides heme enzymes including variants and fragments thereof that are capable of carrying out in vivo and in vitro olefin cyclopropanation reactions. Expression vectors and host cells expressing the heme enzymes are also provided by the present invention.

Coelho, Pedro S.↗
DOE OSTI2024

Leveraging Hydropower Multi-Sensor Data for Inference and Age-Informed Modeling

Increased demand of operational flexibility such as faster ramp up/down in generation, and more frequent start/stops are putting hydropower plants and their associated components in unprecedented stress. Consequently, these plants are at the high risk of extended and more frequent outage to accommodate unscheduled, and unexpected maintenance. Therefore, hydropower plants are in critical need of data driven and age-informed analysis for their regular and unscheduled operation. Yet not all hydropower plants are exhaustively equipped with sensors and/or measurement streams for their respective components – demanding solutions on how to detect, identify, and locate the cause of any event from the unobservable. Idaho National Laboratory (INL) analyzed the anonymized measurements and event records from the Hydropower Research Institute (HRI) to address this issue, as part of the Water Power Technologies Office (WPTO) funded one year multi-lab project. First, we investigated how time series of multiple sensor measurements can be leveraged to identify an event “root cause” as well as to develop an inference (i.e., estimate the unobservable) problem. INL also investigated how individual hydropower components’ reaction or response times vary across the pre-event, during event, and post-event conditions – enabling the hydropower dynamic models to be age-informed. Finally, the impact of clustering multi-sensor time series on short-term vibration prediction is analyzed. INL will present key findings from these analyses and recommend next steps for stakeholder adoption.

13 HYDRO ENERGY↗
DOE OSTI2019

Coupling of NMR to ACOMP for Terpolymerization Monitoring and Control

Abstract Monitoring and control of free radical copolymerization using automatic continuous online monitoring of polymerization reactions (ACOMP) with UV detection has been recently achieved. It is difficult, however, to achieve spectral separation of similar monomers with UV alone. Here, nuclear magnetic resonance (NMR) is coupled to ACOMP for the first time and terpolymerization reactions involving acrylamide (Am), sodium acrylate (Ac), and styrene sulfonate (SS) are monitored, and a first attempt at active composition control is made. The NMR resolves the concentrations of Am and Ac, while the UV resolves SS and the sum of Am and Ac. NMR analysis is performed in water, using signal suppression, to eliminate the need for deuterated solvents. From this, instantaneous fractions of each comonomer in the terpolymer are continuously known, along with weight average molecular weight and intrinsic viscosity, IV. Am and Ac have similar reactivities, whereas the reactivity ratio of SS is much larger. Hence, there is high composition drift in batch polymerization and SS is rapidly consumed, leaving a final copolymer of Am and SS to form. Maintaining constant terpolymer composition is taken as a first step toward active control.

McAfee, Terry↗
DOE OSTI2019

Thermal Decomposition Synthesis of MgFe{sub 2}O{sub 4} Nanoparticles for Magnetic Hyperthermia

In this work, the effects of the thermal decomposition temperature and time on the structure, cation distributions, magnetic properties, and AC magnetically induced heating characteristics of MgFe{sub 2}O{sub 4} nanoparticles were investigated. The structure and cation distributions between the tetrahedral and octahedral sites determined by X-ray diffraction method showed single-phase MgFe{sub 2}O{sub 4} nanoparticles had a partially inverse structure. The inversion coefficient increased using high reaction temperature and time. The square-like shape and small magnesium ferrite nanoparticles with narrow particle size distribution were synthesized at high reaction temperatures, as observed by transmission electron microscopy. Magnetic properties of MgFe{sub 2}O{sub 4} nanoparticles studied by vibrating sample magnetometry showed the ferrimagnetic characteristics with the highest saturation magnetization of 24 emu/g at a reaction temperature of 300 °C for 60 min. Furthermore, the AC magnetically induced heating characteristics of MgFe{sub 2}O{sub 4} nanoparticles were correlated to the saturation magnetization and coercivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Interaction Between Liquid Steel and AlN Substrate Containing Al-Y-Oxides

Reactions between molten iron, molten silicon steel, and ceramic materials are of great importance from the perspective of the corrosion of refractory material in the steelmaking and continuous casting processes. Reactions between liquid steel and aluminum nitride (AlN) substrate containing Al-Y-oxides were investigated using the sessile drop method at 1833 K (1560 °C). The liquid–substrate interface was observed with the increasing holding time, and the reaction mechanism was studied. In the case of the liquid iron and the silicon steel on the AlN substrate containing Al-Y-oxides, the reaction products on the steel side of the interface between the steel and the substrate were Al-rich Al-Y-oxides and Al{sub 2}O{sub 3} particles. For silicon steel and pure AlN substrate, Al{sub 2}O{sub 3} particles were the main products. Contact angles were lower for liquid iron than for silicon steel due to the higher oxygen content in iron. In addition, the solid–liquid interfacial tension and the work of adhesion between AlN and steel were measured.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Chronocoulometry for quantitative control of mass removal in micro-structures and sensors

In this work, tungsten wires have been etched in a KOH electrolyte solution. Based on the oxidation state of the electrolytic dissolution reaction's product and time integration of the Faradaic current produced during the reaction, this method is capable of providing a direct measurement of the change in mass of a structure from anodic dissolution. To assess the application of this process for controlled mass removal spanning sub-micrograms to milligrams, two experimental studies and accompanying uncertainty analyses have been undertaken. In the first of these, 5 tungsten wires of length 30 mm were used to remove mass values ranging from 50 to 350 {mu}g. Uncertainty estimates indicate relative combined standard uncertainties of less than 0.3% in the mass changes determined from the measurement of Faradaic current. Comparison of the mass change determined using the electrolytic method, and using a precision ultra-microbalance agreed within this uncertainty. The charge-based method was then applied to modify the dynamic characteristics of a quartz tuning fork oscillator. In these experiments, tungsten fiber attached to one tine of the oscillator was etched in 5 {mu}g increments up to 120 {mu}g of total removed mass. In general, frequency shifts of 2.8 Hz{center_dot}{mu}g{sup -1} were observed, indicating sub-microgram resolution for the characterization of probes based on frequency shift and charge-based mass measurement. Taken together, this study provides the basis for a precision method for determining changes in mass based on electrical measurements from an electrochemical system. The utility of this technique is demonstrated through controlled modification of the dynamic properties of a mechanical oscillator.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Effect of Heterogeneities on the Reaction-zone of a Propagating Detonation Wave

Reactive burn models for propagating detonation waves in an explosive are based on the ZND (Zel'dovich-Von Neumann-Doring) theory. A key property of the ZND theory, which leads to self-sustaining detonation waves, is a sonic point relative to the front in the reaction zone. Moreover, burn models assume the explosive is a homogeneous material. This assumption is used for plastic-bonded explosives, even though they are heterogeneous materials. The heterogeneities are accounted for only with an empirical burn rate. Furthermore, the reaction-zone width can be less than the length scale of heterogeneities. This raises the question of the effect of heterogeneities on the reaction zone. In particular, whether the reaction zone can be steady and have a well defined sonic point. To examine this question we focus on PBX 9501 since there is data on the grain-binder heterogeneities and on the reaction-zone velocity time history of a steady planar detonation wave. Using pseudo-mesoscale 1-D simulations, we examine the effect of a detonation wave transversing explosive and binder segments of random length. The simulations show that the reaction zone is quasi-steady with only short wavelength small amplitude variations in the detonation wave pressure and speed. The main effect of the heterogeneities is to introduce noise in the pressure and velocity fields that propagates into the Taylor wave behind the detonation. This is consistent with the scatter in the reaction-zone measurements for PBX 9501.

42 ENGINEERING↗
DOE OSTI2017

Genetic Variants in CD44 and MAT1A Confer Susceptibility to Acute Skin Reaction in Breast Cancer Patients Undergoing Radiation Therapy

Purpose: Heterogeneity in radiation therapy (RT)-induced normal tissue toxicity is observed in 10% of cancer patients, limiting the therapeutic outcomes. In addition to treatment-related factors, normal tissue adverse reactions also manifest from genetic alterations in distinct pathways majorly involving DNA damage–repair genes, inflammatory cytokine genes, cell cycle regulation, and antioxidant response. Therefore, the common sequence variants in these radioresponsive genes might modify the severity of normal tissue toxicity, and the identification of the same could have clinical relevance as a predictive biomarker. Methods and Materials: The present study was conducted in a cohort of patients with breast cancer to evaluate the possible associations between genetic variants in radioresponsive genes described previously and the risk of developing RT-induced acute skin adverse reactions. We tested 22 genetic variants reported in 18 genes (ie, NFE2L2, OGG1, NEIL3, RAD17, PTTG1, REV3L, ALAD, CD44, RAD9A, TGFβR3, MAD2L2, MAP3K7, MAT1A, RPS6KB2, ZNF830, SH3GL1, BAX, and XRCC1) using TaqMan assay-based real-time polymerase chain reaction. At the end of RT, the severity of skin damage was scored, and the subjects were dichotomized as nonoverresponders (Radiation Therapy Oncology Group grade <2) and overresponders (Radiation Therapy Oncology Group grade ≥2) for analysis. Results: Of the 22 single nucleotide polymorphisms studied, the rs8193 polymorphism lying in the micro-RNA binding site of 3′-UTR of CD44 was significantly (P=.0270) associated with RT-induced adverse skin reactions. Generalized multifactor dimensionality reduction analysis showed significant (P=.0107) gene–gene interactions between MAT1A and CD44. Furthermore, an increase in the total number of risk alleles was associated with increasing occurrence of overresponses (P=.0302). Conclusions: The genetic polymorphisms in radioresponsive genes act as genetic modifiers of acute normal tissue toxicity outcomes after RT by acting individually (rs8193), by gene–gene interactions (MAT1A and CD44), and/or by the additive effects of risk alleles.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Atomic scale deposition of Pt around Au nanoparticles to achieve much enhanced electrocatalysis of Pt

Here, we report an electrochemical method to deposit atomic scale Pt on a 5 nm Au nanoparticle (NP) surface in N 2 -saturated 0.5 M H 2 SO 4 . Furthermore, Pt is provided by the Pt wire counter electrode via one-step Pt wire oxidation, dissolution, and deposition realized by controlled electrochemical scanning. Scanning from 0.6–1.0 V (vs. RHE) for 10 000 cycles gives Au 98.2 Pt 1.8 , which serves as an excellent catalyst for the formic acid oxidation reaction, showing 41 times higher specific activity (20.19 mA cm -2 ) and 25 times higher mass activity (10.80 A mg Pt -1 ) with much better CO-tolerance and stability than commercial Pt. This work demonstrates a unique strategy to minimize the use of Pt as a catalyst for electrochemical reactions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method

A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H{sub 2} reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

On the ultrafast photo-induced dynamics of α-terpinene

The ultrafast relaxation pathway of α-terpinene was studied by photoionization-photoelectron spectroscopy for a range of excitation conditions. Time-resolved spectra were obtained upon optical excitation with ultrashort laser pulses at 5.56 eV, 4.96 eV, 4.76 eV, and 4.56 eV, followed by ionization with 3.06 eV pulses. The experiments yielded spectra of the initially excited state, which decays with a time constant of 66 fs, independent of the excitation wavelength. We also observed a sequential series of Rydberg peaks, including the s, p, and d states with n = 3–6, which capture the travel times on the ensuing reaction path. There is no statistically significant dependence of the travel time on the excitation energy. A comparison of the time-dependent signals with those of the un-substituted parent molecule, 1,3-cyclohexadiene, shows that the substituents on α-terpinene slow the reaction down by a factor of about 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

Abstract Predictive materials synthesis is the primary bottleneck in realizing functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error and there are no known predictive schemes to design synthesis parameters for materials. We use offline reinforcement learning (RL) to predict optimal synthesis schedules, i.e., a time-sequence of reaction conditions like temperatures and concentrations, for the synthesis of semiconducting monolayer MoS 2 using chemical vapor deposition. The RL agent, trained on 10,000 computational synthesis simulations, learned threshold temperatures and chemical potentials for onset of chemical reactions and predicted previously unknown synthesis schedules that produce well-sulfidized crystalline, phase-pure MoS 2 . The model can be extended to multi-task objectives such as predicting profiles for synthesis of complex structures including multi-phase heterostructures and can predict long-time behavior of reacting systems, far beyond the domain of molecular dynamics simulations, making these predictions directly relevant to experimental synthesis.

36 MATERIALS SCIENCE↗