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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Separation Assurance and Scheduling Coordination in the Arrival Environment

Separation assurance (SA) automation has been proposed as either a ground-based or airborne paradigm. The arrival environment is complex because aircraft are being sequenced and spaced to the arrival fix. This paper examines the effect of the allocation of the SA and scheduling functions on the performance of the system. Two coordination configurations between an SA and an arrival management system are tested using both ground and airborne implementations. All configurations have a conflict detection and resolution (CD&R) system and either an integrated or separated scheduler. Performance metrics are presented for the ground and airborne systems based on arrival traffic headed to Dallas/ Fort Worth International airport. The total delay, time-spacing conformance, and schedule conformance are used to measure efficiency. The goal of the analysis is to use the metrics to identify performance differences between the configurations that are based on different function allocations. A surveillance range limitation of 100 nmi and a time delay for sharing updated trajectory intent of 30 seconds were implemented for the airborne system. Overall, these results indicate that the surveillance range and the sharing of trajectories and aircraft schedules are important factors in determining the efficiency of an airborne arrival management system. These parameters are not relevant to the ground-based system as modeled for this study because it has instantaneous access to all aircraft trajectories and intent. Creating a schedule external to the CD&R and the scheduling conformance system was seen to reduce total delays for the airborne system, and had a minor effect on the ground-based system. The effect of an external scheduler on other metrics was mixed.

function allocation↗
DOE OSTI2022

Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) and the human cellular membrane receptor angiotensin-converting enzyme 2 (hACE2). Using classical site density functional theory (SDFT) and structural bioinformatics methods, we investigate binding and conformational properties of these complexes and study the overlooked role of water-mediated interactions. Analysis of the three-dimensional reference interaction site model (3DRISM) of SDFT indicates that water mediated interactions in the form of additional water bridges strongly increases the binding between SARS-CoV-2 spike protein and hACE2 compared to SARS-CoV-1-hACE2 complex. By analyzing structures of SARS-CoV-2 and SARS-CoV-1, we find that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) has expanded in size, indicating large conformational change relative to SARS-CoV-1 S protein. Protomer with the up-conformational form of RBD, which binds with hACE2, exhibits stronger intermolecular interactions at the RBD-ACE2 interface, with differential distributions and the inclusion of specific H-bonds in the CoV-2 complex. Further interface analysis has shown that interfacial water promotes and stabilizes the formation of CoV-2/hACE2 complex. This interaction causes a significant structural rigidification of the spike protein, favoring proteolytic processing of the S protein for the fusion of the viral and cellular membrane. Moreover, conformational dynamics simulations of RBD motions in SARS-CoV-2 and SARS-CoV-1 point to the role in modification of the RBD dynamics and their impact on infectivity.

3DRISM↗
DOE OSTI2021

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations

Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agonists and antagonists in the binding site of ERα remains unclear. Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and antagonist bound ERα. The best complex conformations from molecular docking were subjected to 100 nanosecond MD simulations. Hierarchical clustering was conducted to group the structures in the trajectory from MD simulations. The representative structure from each cluster was selected to calculate the binding interaction energy value for elucidation of the dynamic binding patterns of agonists and antagonists in the binding site of ERα. The binding interaction energy analysis revealed that OHT binds ERα more tightly in the antagonist conformer, while E2 prefers the agonist conformer. The results may help identify ERα antagonists as drug candidates and facilitate risk assessment of chemicals through ER-mediated responses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A catalytic dyad modulates conformational change in the CO 2 -fixing flavoenzyme 2-ketopropyl coenzyme M oxidoreductase/carboxylase

2-Ketopropyl-coenzyme M oxidoreductase/carboxylase (2-KPCC) is a member of the flavin and cysteine disulfide containing oxidoreductase family (DSOR) that catalyzes the unique reaction between atmospheric CO 2 and a ketone/enolate nucleophile to generate acetoacetate. However, the mechanism of this reaction is not well understood. Here, we present evidence that 2-KPCC, in contrast to the well-characterized DSOR enzyme glutathione reductase, undergoes conformational changes during catalysis. Using a suite of biophysical techniques including limited proteolysis, differential scanning fluorimetry, and native mass spectrometry in the presence of substrates and inhibitors, we observed conformational differences between different ligand-bound 2-KPCC species within the catalytic cycle. Analysis of site-specific amino acid variants indicated that 2-KPCC-defining residues, Phe501-His506, within the active site are important for transducing these ligand induced conformational changes. We propose that these conformational changes promote substrate discrimination between H + and CO 2 to favor the metabolically preferred carboxylation product, acetoacetate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Universal rapidity scaling of entanglement entropy inside hadrons from conformal invariance

When a hadron is probed at high energy, a nontrivial quantum entanglement entropy inside the hadron emerges due to the lack of complete information about the hadron wave function extracted from this measurement. In the high-energy limit, the hadron becomes a maximally entangled state, with a linear dependence of entanglement entropy on rapidity, as has been found in a recent analysis based on parton description. In this paper, we use an effective conformal field theoretic description of hadrons on the light cone to show that the linear dependence of the entanglement entropy on rapidity found in parton description is a general consequence of approximate conformal invariance and does not depend on the assumption of weak coupling. Our result also provides further evidence for a duality between the parton and string descriptions of hadrons. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Design and evaluation of an open-source, conformable skin-cooling system for body magnetic resonance guided focused ultrasound treatments

Magnetic resonance guided focused ultrasound (MRgFUS) treatment of tumors uses inter-sonication delays to allow heat to dissipate from the skin and other near-field tissues. Despite inter-sonication delays, treatment of tumors close to the skin risks skin burns. This work has designed and evaluated an open-source, conformable, skin-cooling system for body MRgFUS treatments to reduce skin burns and enable ablation closer to the skin. A MR-compatible skin cooling system is described that features a conformable skin-cooling pad assembly with feedback control allowing continuous flow and pressure maintenance during the procedure. System performance was evaluated with hydrophone, phantom and in vivo porcine studies. Sonications were performed 10 and 5 mm from the skin surface under both control and forced convective skin-cooling conditions. 3D MR temperature imaging was acquired in real time and the accumulated thermal dose volume was measured. Gross analysis of the skin post-sonication was further performed. Device conformability was demonstrated at several body locations. Hydrophone studies demonstrated no beam aberration, but a 5–12% reduction of the peak pressure due to the presence of the skin-cooling pad assembly in the acoustic near field. Phantom evaluation demonstrated there is no MR temperature imaging precision reduction or any other artifacts present due to the coolant flow during MRgFUS sonication. The porcine studies demonstrated skin burns were reduced in size or eliminated when compared to the control condition. An open-source design of an MRgFUS active skin cooling system demonstrates device conformability with a reduction of skin burns while ablating superficial tissues.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Conformal maps of viscous electron flow in the Gurzhi crossover

Herein we investigate the impact of geometric constriction on the viscous flow of electron liquid through quantum point contacts. We provide analysis on the electric potential distribution given the setup of a slit configuration and use the method of conformal mapping to obtain analytical results. The potential profile can be tested and contrasted experimentally with the scanning tunneling potentiometry technique. We discuss intricate physics that underlies the Gurzhi effect, i.e., the enhancement of conductivity in the viscous flow, and compare results for different boundary conditions. In addition, we calculate the temperature dependence of the momentum relaxation time as a result of impurity assisted quasiballistic interference effects and discuss various correlational corrections that lead to the violation of Matthiessen's rule in the hydrodynamic regime. We caution that spatially inhomogeneous profiles of current in the Gurzhi crossover between Ohmic and Stokes flows might also appear in the nonhydrodynamic limit where nonlocality plays an important role. This conclusion is corroborated by calculation of dispersive conductivity in the weakly impure limit.

2-dimensional systems↗
NASA NTRS1992

A variational method for finite element stress recovery: Applications in one-dimension

It is well-known that stresses (and strains) calculated by a displacement-based finite element analysis are generally not as accurate as the displacements. In addition, the calculated stress field is typically discontinuous at element interfaces. Because the stresses are typically of more interest than the displacements, several procedures have been proposed to obtain a smooth stress field, given the finite element stresses, and to improve the accuracy. Hinton and Irons introduced global least squares smoothing of discrete data defined on a plane using a finite element formulation. Tessler and co-workers recently developed a conceptually similar formulation for smoothing of two-dimensional data based on a discrete least square approximation with a penalty constraint. The penalty constraint results in a stress field which is C(exp 1)-continuous, a result not previously obtained. The approach requires additional, 'smoothing' finite element analysis and for their two-dimensional application, they used a conforming C(exp 0)-continuous triangular finite element based on a conforming plate element. This paper presents the results of a detailed investigation into the application of Tessler's smoothing procedure to the smoothing of finite element stresses from one-dimensional problems. Although the one-dimensional formulation has some practical applicability, such as in truss, beam, axisymmetric mechanics, and one-dimensional heat conduction, the primary motivation for developing the one-dimensional smoothing case is to explore the characteristics of the general smoothing strategy. In particular, it is used to describe the behavior of the method and to explore the suitability of criteria proposed for the smoothing analysis. Prior to presenting numerical results, the variational formulation of the smoothing strategy is presented and a criterion for the smoothing analysis is described.

Riggs, H. Ronald↗
DOE OSTI2021

Exposing structural variations in SARS-CoV-2 evolution

The mutation of SARS-CoV-2 influences viral function as residue replacements affect both physiochemical properties and folding conformations. Although a large amount of data on SARS-CoV-2 is available, the investigation of how viral functions change in response to mutations is hampered by a lack of effective structural analysis. Here, we exploit the advances of protein structure fingerprint technology to study the folding conformational changes induced by mutations. With integration of both protein sequences and folding conformations, the structures are aligned for SARS-CoV to SARS-CoV-2, including Alpha variant (lineage B.1.1.7) and Delta variant (lineage B.1.617.2). The results showed that the virus evolution with change in mutational positions and physicochemical properties increased the affinity between spike protein and ACE2, which plays a critical role in coronavirus entry into human cells. Additionally, these structural variations impact vaccine effectiveness and drug function over the course of SARS-CoV-2 evolution. The analysis of structural variations revealed how the coronavirus has gradually evolved in both structure and function and how the SARS-CoV-2 variants have contributed to more severe acute disease worldwide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Ultrafast conformational dynamics of Rydberg-excited N -methyl piperidine

We have observed the ultrafast conformational dynamics of electronically excited N-methyl piperidine (NMP) using time-resolved Rydberg fingerprint spectroscopy. Optical excitation at various wavelengths ranging from 212 nm to 229 nm leads to the 3s or 3p Rydberg states and induces coherent oscillatory motions with periods of about 700 fs. Furthermore, these coherent motions survive the internal conversion from 3p to 3s but then dephase on a time scale of a few oscillations. Intramolecular vibrational energy redistribution on a picosecond time scale leads to an equilibrium between two conformeric structures that are separated in binding energy by 0.09 eV. Model calculations using the DFT-SIC method are in excellent agreement with the experiments and identify the conformers as the chair and twist structures of NMP. The analysis of the equilibrium parameters at long time delays as a function of excitation wavelength allows for the extraction of thermodynamic parameters for the conformeric transformation. We derive an enthalpy of the chair to twist reaction in the 3s excited state of 62 meV with an entropy of 19.70 J mol –1 K –1 . An activation energy of 276 meV is also obtained with a kinetic model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels

Taking inspiration from natural systems, such as spider silk and mollusk nacre, that employ hierarchical assembly to attain robust material performance, we leveraged matrix–filler interactions within reinforced polymer–peptide hybrids to create self-assembled hydrogels with enhanced properties. Specifically, cellulose nanocrystals (CNCs) were incorporated into peptide–polyurea (PPU) hybrid matrices to tailor key hydrogel features through matrix–filler interactions. Herein, we examined the impact of peptide repeat length and CNC loading on hydrogelation, morphology, mechanics, and thermal behavior of PPU/CNC composite hydrogels. The addition of CNCs into PPU hydrogels resulted in increased gel stiffness; however, the extent of reinforcement of the nanocomposite gels upon nanofiller inclusion also was driven by PPU architecture. Temperature-promoted stiffening transitions observed in nanocomposite PPU hydrogels were dictated by peptide segment length. Analysis of the peptide secondary structure confirmed shifts in the conformation of peptidic domains (α-helices or β-sheets) upon CNC loading. Finally, PPU/CNC hydrogels were probed for their injectability characteristics, demonstrating that nanofiller–matrix interactions were shown to aid rapid network reformation (∼10 s) upon cessation of high shear forces. Overall, this research showcases the potential of modulating matrix–filler interactions within PPU/CNC hydrogels through strategic system design, enabling the tuning of functional hydrogel characteristics for diverse applications.

42 ENGINEERING↗
NASA NTRS1991

Study of novel concepts of power transmission gears

Two concepts in power transmission gear design are proposed which provide a potential for large noise reduction and for improving weight to payload ratio due to use of advanced fiber reinforced and ceramic materials. These concepts are briefly discussed. Since both concepts use ultrathin layered rubber-metal laminates for accommodating limited travel displacements, properties of the laminates, such as their compressive strength, compressive and shear moduli were studied. Extensive testing and computational analysis were performed on the first concept gears (laminate coated conformal gears). Design and testing of the second conceptual design (composite gear with separation of sliding and rolling motions) are specifically described.

Rivin, Eugene I.↗
DOE OSTI2024

Novel microbial based enzymatic CO2 fixation mechanisms: Conformational control of enzymatic reactivity

The broad, long-term goal of the research is to provide insight into the mechanism of novel carboxylation and electron bifurcation reactions as paradigms to study how enzyme utilized protein conformational change to protect reactive intermediates and/or control the pathway in a catalytic cycle. catalyzed by enzymes involved in bacterial alkene, ketone, and epoxide metabolism. We are examining two paradigms in which conformational change is a key mechanistic feature of 1) protecting reaction intermediates that are sensitive to breakdown in the presence of water and 2) directing electron flow in reactions that split electron pairs along two pathways in reactions that fine tune metabolic efficiency in microbial metabolism. Both paradigms are of key importance in defining the molecular determinants of reactions relevant to CO 2 capture and fuel upcycling. In the first paradigm the compounds acetone and bicarbonate are activated by the addition of phosphate creating reaction intermediates (phosphoenolacetone and carboxyphosphate) that are very sensitive to breakdown in the presence of water. We are studying the mechanism of how the enzyme protects these reactive intermediates from water by encapsulating them upon their formation within a hydrophobic protein channel leading to an enzyme active site approximately 40 Å away. In the second paradigm, we are examining how the direction of electron transfer reactions can be modulated through protein conformational change that alters either the difference driving force or distance or both between electron transfer pathways in enzymes that catalyze electron bifurcation. We are using a combination of enzyme kinetics, mass spectrometry, spectroscopy, and structural analysis through X-ray diffraction and scattering methods to characterize the mechanism of conformational changes along the catalytic path. Within the context of the mission of the Department of Energy and the core activities of the Energy Biosciences, the results obtained in the study will reveal new insights into the fundamentals of novel carboxylation / CO 2 capture chemical transformations and electron transfer reactions that equate to biological fuel upcycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Assessing Engine Hot Fire Data for Human Spaceflight Applications

Development and certification of liquid engine systems for human spaceflight missions requires exhaustive analysis to meet the NASA’s requirements for engine health, reliability, and performance. The techniques used to assess requirement conformance and test-to-test engine health pose many unique challenges including the unusually large scale of data, complex component and system analysis, and rigorous engineering judgement standards. To address these challenges, NASA Marshall Space Flight Center’s Engine Systems branch has developed and maintained a robust software suite and operational processes that satisfy programmatic requirements levied on engines and the 7 Elements of Flight Rationale. Analysis at a systems level includes subsystem assessment of components such as turbomachinery and combustion devices as well as structural and fluid dynamics and transient and steady-state assessment at a systems level. Some of the most important tools to accomplish this analysis are automated script databases, creation of historical and statistical comparisons, and parameters calculated at the full data rate. These tools greatly simplify the crucial processes of anomaly investigation, limit monitoring, health assessment, and timely communication of key conclusions drawn from hot fire testing and flight data analysis.

Data Assessment↗
NASA NTRSDate not supplied

Assessing Engine Hot Fire Data for Human Spaceflight Applications

Development and certification of liquid engine systems for human spaceflight missions requires exhaustive analysis to meet the NASA’s requirements for engine health, reliability, and performance. The techniques used to assess requirement conformance and test-to-test engine health pose many unique challenges including the unusually large scale of data, complex component and system analysis, and rigorous engineering judgement standards. To address these challenges, NASA Marshall Space Flight Center’s Engine Systems branch has developed and maintained a robust software suite and operational processes that satisfy programmatic requirements levied on engines and the 7 Elements of Flight Rationale. Analysis at a systems level includes subsystem assessment of components such as turbomachinery and combustion devices as well as structural and fluid dynamics and transient and steady-state assessment at a systems level. Some of the most important tools to accomplish this analysis are automated script databases, creation of historical and statistical comparisons, and parameters calculated at the full data rate. These tools greatly simplify the crucial processes of anomaly investigation, limit monitoring, health assessment, and timely communication of key conclusions drawn from hot fire testing and flight data analysis.

Data Assessment↗
DOE OSTI2025

Molecular basis for human respiratory syncytial virus transcriptional regulator NS1 interactions with MED25

The Mediator complex facilitates interactions between transcription factors and RNA polymerase II, a process that is required for host gene transcription, including in response to viral infections. Among the many subunits in the Mediator complex, the MED25 subunit has been shown to be a target for viral activators during infection. Here we provide the molecular basis for the interaction between human respiratory syncytial virus (hRSV) nonstructural 1 protein (NS1) and the activator interaction domain (ACID) of MED25. The X-ray crystal structure of the complex revealed that NS1 straddles and binds two faces of MED25 ACID. This interaction is distinct from previously known viral activators. Importantly, our data support the conformational flexibility of viral transcriptional regulators. Furthermore, ChIP-seq and RNA-seq analysis identified the ATF3 transcription factor and a role for NS1/Mediator/ATF3 interaction in host gene regulation in hRSV infections. Our findings provide a molecular basis for hRSV NS1-based regulation of host gene transcription and reveal how viruses exploit the conformational heterogeneity at fuzzy transcription activator interfaces.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1973

Computer simulation of shock wave boundary layer interaction

Development of a boundary layer correction for an analysis program previously used by Bauer et al. (1972) to study two-dimensional flow past transonic airfoils at off-design conditions where shocks which interact with the boundary layer appear. Using a method which combines conformal mapping with a finite-difference scheme due to Murman and Cole (1971), an analysis is made of the interaction between shock waves on a supercritical wing section and a turbulent boundary layer, assuming that the shocks are weak and that separation is insignificant. It is shown that relatively simple shock wave/boundary layer interactions of the kind envisioned in this study can be treated by determining the displacement thickness iteratively together with the flow and altering the profile accordingly. It is concluded that the proposed boundary layer correction appears to furnish an essential improvement in cases where both pronounced aft loading and a large enclosed supersonic region of flow are present.

Bauer, F.↗