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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

The MSCG/FM (multiscale coarse-graining via force-matching) approach is an efficient supervised machine learning method to develop microscopically informed coarse-grained (CG) models. Here we present a theory based on the principle of maximum entropy (PME) enveloping the existing MSCG/FM approaches. This theory views the MSCG/FM method as a special case of matching the thermodynamic forces from the extended ensemble described by the set of thermodynamic (relevant) system coordinates. This set may include CG coordinates, the stress tensor, applied external fields, and so forth, and may be characterized by nonequilibrium conditions. Following the presentation of the theory, we discuss the consistent matching of both bonded and nonbonded interactions. The proposed PME formulation is used as a starting point to extend the MSCG/FM method to the constant strain ensemble, which together with the explicit matching of the bonded forces is better suited for coarse-graining anisotropic media at a submolecular resolution. The theory is demonstrated by performing the fine coarse-graining of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a well-known insensitive molecular energetic material, which exhibits highly anisotropic mechanical properties.

1,3,5-triamino-2,4,6-trinitrobenzene↗
DOE OSTI2022

Computation of Direct Sensitivities of Spatial Multibody Systems With Joint Friction

Abstract Friction exists in most mechanical systems and may have a major influence on the dynamic performance of the system. The incorporation of friction in dynamic systems has been a subject of active research for several years owing to its high nonlinearity and its dependence on several parameters. Consequently, optimization of dynamic systems with friction becomes a challenging task. Gradient-based optimization of dynamical systems is a prominent technique for optimal design and requires the computation of model sensitivities with respect to the design parameters. The novel contribution of this paper is the derivation of the analytical methodology for the computation of direct sensitivities for smooth multibody systems with joint friction using the Lagrangian index-1 formulation. System dynamics have been computed using two different friction models; the Brown and McPhee, and the Gonthier et al. model. The methodology proposed to obtain model sensitivities has also been validated using the complex finite difference method. A case study has been conducted on a spatial multibody system to observe the effect of friction on the dynamics and model sensitivities, compare sensitivities with respect to different parameters and demonstrate the numerical and validation aspects. Since design parameters can have very different magnitudes and units, the sensitivities have been scaled with the parameters for comparison. Finally, a discussion has been presented on the interpretation of the case study results. Due to the incorporation of joint friction, ‘jumps’ or discontinuities are observed in the model sensitivities akin to those observed for hybrid dynamical systems.

Engineering↗
DOE OSTI2026

Harnessing Heterologous Bacterial Two-Component Systems as Biosensors to Address Challenges in Fermentation Scale-Up

Scaling up bacterial fermentation from bench to industrial scale often results in unpredictable performance losses, possibly in part due to changes in microenvironmental conditions such as pH. To investigate this, we developed a suite of pH-sensitive biosensors from bacterial two-component systems (TCSs) that provide a dynamic, fluorescent readout in response to extracellular pH changes. TCSs consist of a periplasmic sensor histidine kinase (HK) that, in response to an extracellular stimulus, autophosphorylates intracellularly and subsequently transfers the phosphate to a cognate response regulator (RR) that modulates transcription of target genes. We utilized three pH-responsive TCSs (referred to here as CVJ1, CVJ30, and CVJ79) and linked their output to GFP. This was achieved by placing the RR promoter upstream of GFP or by constructing a chimeric RR composed of the native receiver domain and the DNA-binding domain of another well-characterized RR with a defined promoter. All components - HK, RR (native or chimeric), and GFP under its corresponding promoter - were cloned into a broad-host-range plasmid. Sensors were validated in Escherichia coli and Pseudomonas putida, including the muconic acid-producing strain P. putida TL207. All three biosensors successfully reported pH, with fluorescence (normalized to optical density) correlating strongly with media pH. Among the native sensors, CVJ79 showed the most robust performance while CVJ1 also performed best in its native form; CVJ30 exhibited improved functionality as a chimera, suggesting that modular RR design can enhance compatibility in some heterologous hosts. Further, CVJ79 was activated by alkaline conditions, while CVJ30 responded to acidic environments. Notably, CVJ1 was induced by high pH in wild-type E. coli and P. putida, but low pH in TL207. The observed differences in sensor activation between strains - particularly the divergent response of CVJ1 - suggest that host-specific regulatory pathways may influence how cells perceive and adapt to pH stress. Moving forward, these biosensors can be used to guide the rational design of more robust strains, optimize process conditions in real time, and inform strategies to minimize physiological heterogeneity during scale-up. Integrating these tools into high-throughput screening and bioreactors will be a key step toward improving predictability and performance in industrial bioprocesses.

09 BIOMASS FUELS↗
NASA NTRS1973

Shuttle active thermal control system development testing. Volume 3: Modular radiator system test data correlation with thermal model

Results are presented of an analysis which compares the performance predictions of a thermal model of a multi-panel modular radiator system with thermal vacuum test data. Comparisons between measured and predicted individual panel outlet temperatures and pressure drops and system outlet temperatures have been made over the full range of heat loads, environments and plumbing arrangements expected for the shuttle radiators. Both two sided and one sided radiation have been included. The model predictions show excellent agreement with the test data for the maximum design conditions of high load and hot environment. Predictions under minimum design conditions of low load-cold environments indicate good agreement with the measured data, but evaluation of low load predictions should consider the possibility of parallel flow instabilities due to main system freezing. Performance predictions under intermediate conditions in which the majority of the flow is not in either the main or prime system are adequate although model improvements in this area may be desired. The primary modeling objective of providing an analytical technique for performance predictions of a multi-panel radiator system under the design conditions has been met.

Phillips, M. A.↗
NASA NTRS1975

Technical guidance and analytic services in support of SEASAT-A

The design of a high resolution radar for altimetry and ocean wave height estimation was studied. From basic principles, it is shown that a short pulse wide beam radar is the most appropriate and recommended technique for measuring both altitude and ocean wave height. To achieve a topographic resolution of + or - 10 cm RMS at 5.0 meter RMS wave heights, as required for SEASAT-A, it is recommended that the altimeter design include an onboard adaptive processor. The resulting design, which assumes a maximum likelihood estimation (MLE) processor, is shown to satisfy all performance requirements. A design summary is given for the recommended radar altimeter, which includes a full deramp STRETCH pulse compression technique followed by an analog filter bank to separate range returns as well as the assumed MLE processor. The feedback loop implementation of the MLE on a digital computer was examined in detail, and computer size, estimation accuracies, and bias due to range sidelobes are given for the MLE with typical SEASAT-A parameters. The standard deviation of the altitude estimate was developed and evaluated for several adaptive and nonadaptive split-gate trackers. Split-gate tracker biases due to range sidelobes and transmitter noise are examined. An approximate closed form solution for the altimeter power return is derived and evaluated. The feasibility of utilizing the basic radar altimeter design for the measurement of ocean wave spectra was examined.

Brooks, W. L.↗
NASA NTRS1979

Aerodynamic characteristics of missile configurations based on Soviet design concepts

The aerodynamic characteristics of several missile concepts are examined. The configurations, which are based on some typical Soviet design concepts, include fixed-wing missiles with either forward- or aft-tail controls, and wing-control missiles with fixed aft stabilizing surfaces. The conceptual missions include air-to-air, surface-to-air, air-to-surface, and surface-to-surface. Analytical and experimental results indicate that through the proper shaping and location of components, and through the exploitation of local flow fields, the concepts provide generally good stability characteristics, high control effectiveness, and low control hinge moments. In addition, in the case of some cruise-type missions, there are indications of the application of area ruling as a means of improving the aerodynamic efficiency. In general, a point-design philosophy is indicated whereby a particular configuration is developed for performing a particular mission.

Spearman, M. L.↗
NASA NTRS1991

High enthalpy, hypervelocity flows of air and argon in an expansion tube

An expansion tube with a free piston driver has been used to generate quasi-steady hypersonic flows in argon and air at flow velocities in excess of 9 km/s. Irregular test flow unsteadiness has limited the performance of previous expansion tubes, and it has been found that this can be avoided by attention to the interaction between the test gas accelerating expansion and the contact surface in the primary shock tube. Test section measurements of pitot pressure, static pressure and flat plate heat transfer are reported. An approximate analytical theory has been developed for predicting the velocities achieved in the unsteady expansion of the ionizing or dissociating test gas.

Neely, A. J↗
NASA NTRS1993

Integration of Design, Thermal, Structural, and Optical Analysis, Including Thermal Animation

In many industries there has recently been a concerted movement toward 'quality management' and the issue of how to accomplish work more efficiently. Part of this effort is focused on concurrent engineering; the idea of integrating the design and analysis processes so that they are not separate, sequential processes (often involving design rework due to analytical findings) but instead form an integrated system with smooth transfers of information. Presented herein are several specific examples of concurrent engineering methods being carried out at Langley Research Center (LaRC): integration of thermal, structural and optical analyses to predict changes in optical performance based on thermal and structural effects; integration of the CAD design process with thermal and structural analyses; and integration of analysis and presentation by animating the thermal response of a system as an active color map -- a highly effective visual indication of heat flow.

Amundsen, Ruth M.↗
NASA NTRS1994

Focused Schlieren flow visualization studies of multiple venturi fuel injectors in a high pressure combustor

Multiple venturi fuel injectors were used to obtain uniform fuel distributions, better atomization and vaporization in the premixing/prevaporizing section of a lean premixed/prevaporized flame tube combustor. A focused Schlieren system was used to investigate the fuel/air mixing effectiveness of various fuel injection configurations. The Schlieren system was focused to a plane within the flow field of a test section equipped with optical windows. The focused image plane was parallel to the axial direction of the flow and normal to the optical axis. Images from that focused plane, formed by refracted light due to density gradients within the flow field, were filmed with a high-speed movie camera at framing rates of 8,000 frames per second (fps). Three fuel injection concepts were investigated by taking high-speed movies of the mixture flows at various operating conditions. The inlet air temperature was varied from 600 F to 1000 F, and inlet pressures from 80 psia to 150 psia. Jet-A fuel was used typically at an equivalence ratio of 0.5. The intensity variations of the digitized Schlieren images were analytically correlated to spatial density gradients of the mixture flows. Qualitative measurements for degree of mixedness, intensity of mixing, and mixing completion time are shown. Various mixing performance patterns are presented with different configurations of fuel injection points and operating conditions.

Chun, K. S.↗
NASA NTRS2015

Global Optimization of N-Maneuver, High-Thrust Trajectories Using Direct Multiple Shooting

The performance of impulsive, gravity-assist trajectories often improves with the inclusion of one or more maneuvers between flybys. However, grid-based scans over the entire design space can become computationally intractable for even one deep-space maneuver, and few global search routines are capable of an arbitrary number of maneuvers. To address this difficulty a trajectory transcription allow-ing for any number of maneuvers is developed within a multi-objective, global optimization framework for constrained, multiple gravity-assist trajectories. The formulation exploits a robust shooting scheme and analytic derivatives for com-putational efficiency. The approach is applied to several complex, interplanetary problems, achieving notable performance without a user-supplied initial guess.

trajectory design↗
NASA NTRS2017

Spectroscopic Chemical Analysis Methods and Apparatus

Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

Hug, William F.↗
NASA NTRS2018

Spectroscopic Chemical Analysis Methods and Apparatus

Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

Hug, William F.↗
NASA NTRSDate not supplied

"Giovanni at 20: Consistency and Persistency in Making Earth Remote Sensing Data Available (and Useful) to the Earth Science Community"

Since its creation in the year 2000, the NASA Geospatial Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni) has been an exemplar of how to provide remotely-sensed satellite data and related Earth science datasets to a broad and globally diverse researcher community. One of the hallmarks of Giovanni system usage is that it is common to see practitioners of many branches of science – particularly those in fields not traditionally associated with remote-sensing data, such as animal behavior and paleooceanography – both accessing and employing datasets which the system provides. This usage pattern is attested to by the diversity of published science citing Giovanni. Giovanni has evolved through several versions, each of which increased analytical and visualization options while also enhancing ease-of-use. Information resources supporting Giovanni from the Goddard Earth Sciences Data and Information Services Center (GES DISC), which hosts the system, start with basic mapping and plotting functions and extend to “How-to” recipes demonstrating interusability with other data analysis systems and software. Giovanni is now being developed for use in a cloud environment, potentially expanding datasets the system can be applied to, and also improving performance for data having high spatial and temporal resolution. This presentation covers the system’s historical success with interesting examples of Giovanni-citing research, and will apply its current capabilities to a multi-dataset examination of derecho events associated with mesoscale convective phenomena in the summer of 2020, indicating how Giovanni is prepared for ongoing support of Earth science in a changing world.

Giovanni Derecho visualization↗
DOE OSTI2024

CO2 Capture Using Amines Bound to Silica

One of the main culprits of global warming is the increased amount of carbon dioxide, or CO2, in the atmosphere. NASA's global climate reports a 13% increase in atmospheric CO2 from 2000 to present. Adsorptive CO2 capture by nitrogen groups of amine-containing solvents is one of the most mature technologies deployed in petrochemical and natural gas processing plants to purify industrial gases. However, key challenges in widespread application include solvent induced reactor corrosion, amine degradation, and high regeneration energy for repeated cycling. An alternative approach is to immobilize amines on solid supports. Key performance metrics of solid amine-based CO2 adsorbents include the CO2 adsorption capacity and stability to degradation over hundreds of thousands of regeneration cycles. Our research aims to develop descriptors for CO2 capture capacity and stability against oxygen-induced degradation for amines bound to porous silica supports using experimental and computational techniques. We experimentally measure the change in CO2-uptake using solid amine adsorbents with varying chemical compositions and exposure to varying gas streams and use high-performance computers to simulate the nature and strength of CO2-adsorption and oxidative degradation reaction mechanisms. Insights from our work can facilitate the development of stable solid amine adsorbents for large-scale CO2 capture processes.

amines↗
DOE OSTI2020

Rapid and Simultaneous Characterization of Drug Conjugation in Heavy and Light Chains of a Monoclonal Antibody Revealed by High-Resolution Ion Mobility Separations in SLIM

Antibody-drug conjugates (ADCs) have recently gained traction in the biomedical community due to their promise for human therapeutics and an alternative to chemotherapy for cancer. Crucial metrics for ADC efficacy, safety, and selectivity are their drug-antibody ratios (DARs). However, DAR characterization (i.e., determining the average number of conjugated drugs on the antibody) through analytical methods remains challenging due to the heterogeneity of drug conjugation as well as the numerous post-translational modifications possible in the monoclonal antibody. In this work, we report on the use of high-resolution ion mobility spectrometry separations in our structures for lossless ion manipulations coupled to mass spectrometry (SLIM IMS-MS) platform for the rapid and simultaneous characterization of the drug load profile (i.e., stoichiometric distribution of the number of conjugated drugs present on the mAb), determination of the weighted average DAR in both the heavy and light chains of a model antibody-drug conjugate, and calculation of the overall DAR of the ADC. After chemical reduction of the ADC and a subsequent 31.5 meter SLIM IMS separation the various drug bound antibody species could be well resolved for both chains. Furthermore, we also show that higher resolution separations were possible with SLIM IMS as compared to ones performed on a commercially available (~1 meter) drift tube IMS-MS platform. Interestingly, additional gas-phase substructures become evident with longer path length SLIM IMS, potentially providing insight related to how drug conjugation may alter the structural properties of a monoclonal antibody and thus affect its overall potency and/or selectivity for a given antigen. We expect high-resolution SLIM IMS separations will augment the existing toolbox for ADC characterization, particularly for structural confirmation to enable the rapid optimization of DAR for a given ADC and thus better understand its potential toxicity and potency.

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

Recovery of Rare Earth Element from Acid Mine Drainage Using Organo-Phosphorus Extractants and Ionic Liquids

Acid mine drainage is a legacy environmental issue and one of the largest pollutants in many mining districts throughout the world. In prior work, the authors have developed a process for the recovery of critical materials, including the rare earth elements, from acid mine drainage using a preconcentration step followed by solvent extraction as a concentration and purification technology. As part of the downstream technology development efforts, we have synthesized a suite of ionic liquid extractants that facilitate greater separation factors leading to lower capital costs and reduced environmental impacts. This article provides a comparison of the conventional extractants D2EHPA, EHEHPA and C572 with their respective ionic liquids [c101][D2EHP,c101][EHEHP] and [c101][C572] for the recovery of rare earth elements from acid mine drainage. In the study, laboratory-scale, multi-contact solvent extraction tests were conducted at high and low extractant/dosages. The results show that the ionic liquids varied in performance, with [c101][D2EHP] and [c101][EHEHP] performing poorer than their conventional counterparts and [c101][c572] performing better. Recommendations for further study on [c101][c572] include stripping tests, continuous pilot testing, and techno-economic analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗