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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Shock-tube study of carbon monoxide dissociation kinetics

Carbon monoxide dissociation-rate data were obtained over the temperature range 5600-12,000 K. The experiments were conducted with undiluted CO to emphasize rate constants applicable to molecular gas systems. Data were obtained as time-resolved pressure measurements on the end wall of a shock tube and, in some cases, as emission histories of the C2 Swan system (0-0 band) behind incident shock waves. Results confirm the presence of C2 as an intermediate species in CO decomposition.

Hanson, R. K.↗
NASA NTRS2002

Predicting functional divergence in protein evolution by site-specific rate shifts

Most modern tools that analyze protein evolution allow individual sites to mutate at constant rates over the history of the protein family. However, Walter Fitch observed in the 1970s that, if a protein changes its function, the mutability of individual sites might also change. This observation is captured in the "non-homogeneous gamma model", which extracts functional information from gene families by examining the different rates at which individual sites evolve. This model has recently been coupled with structural and molecular biology to identify sites that are likely to be involved in changing function within the gene family. Applying this to multiple gene families highlights the widespread divergence of functional behavior among proteins to generate paralogs and orthologs.

Review↗
NASA NTRS2000

Arabidopsis chloroplast chaperonin 10 is a calmodulin-binding protein

Calcium regulates diverse cellular activities in plants through the action of calmodulin (CaM). By using (35)S-labeled CaM to screen an Arabidopsis seedling cDNA expression library, a cDNA designated as AtCh-CPN10 (Arabidopsis thaliana chloroplast chaperonin 10) was cloned. Chloroplast CPN10, a nuclear-encoded protein, is a functional homolog of E. coli GroES. It is believed that CPN60 and CPN10 are involved in the assembly of Rubisco, a key enzyme involved in the photosynthetic pathway. Northern analysis revealed that AtCh-CPN10 is highly expressed in green tissues. The recombinant AtCh-CPN10 binds to CaM in a calcium-dependent manner. Deletion mutants revealed that there is only one CaM-binding site in the last 31 amino acids of the AtCh-CPN10 at the C-terminal end. The CaM-binding region in AtCh-CPN10 has higher homology to other chloroplast CPN10s in comparison to GroES and mitochondrial CPN10s, suggesting that CaM may only bind to chloroplast CPN10s. Furthermore, the results also suggest that the calcium/CaM messenger system is involved in regulating Rubisco assembly in the chloroplast, thereby influencing photosynthesis. Copyright 2000 Academic Press.

NASA Discipline Plant Biology↗
NASA NTRS1997

Continuous in vitro evolution of catalytic function

A population of RNA molecules that catalyze the template-directed ligation of RNA substrates was made to evolve in a continuous manner in the test tube. A simple serial transfer procedure was used to achieve approximately 300 successive rounds of catalysis and selective amplification in 52 hours. During this time, the population size was maintained against an overall dilution of 3 x 10(298). Both the catalytic rate and amplification rate of the RNAs improved substantially as a consequence of mutations that accumulated during the evolution process. Continuous in vitro evolution makes it possible to maintain laboratory "cultures" of catalytic molecules that can be perpetuated indefinitely.

Non-NASA Center↗
NASA NTRS1990

Unbound molecular complexes in M33

The HI content of the nearby spiral galaxy M33 (d approx. 0.8 Mpc) has been the subject of many detailed studies (most recently Deul and van der Hulst 1987), but similar data on the molecular gas component has been lacking. This galaxy is currently undergoing vigorous high-mass star formation, as evidenced by the many OB associations and HII regions, and so is expected to possess at least some molecular gas. Interferometric studies have detected molecular clouds similar to Galactic Giant Molecular Clouds (GMCs) (Boulanger et al. 1988; Wilson et al. 1988). Researchers have recently mapped the nuclear region of M33 in the CO J=1-0 line with a 12 m telescope (half power beam width 55 inches approx. 210 pc) out to a radius of 3.5 minutes in order to trace the detailed distribution of the molecular gas. The resulting map reveals six large complexes with diameters of 200 to 400 pc. Interferometer observations of these regions have resolved them into individual molecular clouds similar to Galactic GMCs (Wilson et al. 1988). The complexes shown are much larger than individual Galactic GMCs (Sanders, Scoville, and Solomon 1985), but are somewhat smaller on average than the large associations seen in the grand-design spiral galaxy M51 (Rand and Kulkarni 1989). If we extend the velocity-diameter relation observed for Galactic GMCs to these larger structures, the predicted velocity widths are a factor of 1.5 to 3 times greater than the observed full-width half-maximum velocities (13 to 29 km (s-1). The peak brightness temperatures are approx. 0.2 K, at least a factor of 10 lower than what is observed for Galactic GMCs. If these large structures are made up of objects similar to Galactic GMCs, the area filling factor of the small clouds is roughly 10 percent. These results suggest that these complexes are not very large GMCs, but rather are associations of many individual GMCs or GMCs embedded in a diffuse gas component.

Wilson, Christine D.↗
DOE OSTI2023

Molecular basis of β-lactam antibiotic resistance of ESKAPE bacterium E. faecium Penicillin Binding Protein PBP5

Abstract Penicillin-binding proteins (PBPs) are essential for the formation of the bacterial cell wall. They are also the targets of β-lactam antibiotics. In Enterococcus faecium , high levels of resistance to β-lactams are associated with the expression of PBP5, with higher levels of resistance associated with distinct PBP5 variants. To define the molecular mechanism of PBP5-mediated resistance we leveraged biomolecular NMR spectroscopy of PBP5 – due to its size (>70 kDa) a challenging NMR target. Our data show that resistant PBP5 variants show significantly increased dynamics either alone or upon formation of the acyl-enzyme inhibitor complex. Furthermore, these variants also exhibit increased acyl-enzyme hydrolysis. Thus, reducing sidechain bulkiness and expanding surface loops results in increased dynamics that facilitates acyl-enzyme hydrolysis and, via increased β-lactam antibiotic turnover, facilitates β-lactam resistance. Together, these data provide the molecular basis of resistance of clinical E. faecium PBP5 variants, results that are likely applicable to the PBP family.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Predicting High‐Resolution Spatial and Spectral Features in Mass Spectrometry Imaging with Machine Learning and Multimodal Data Fusion

Recent advancements in molecular Mass Spectrometry Imaging have sparked interest in integrating high spatial resolution methods with molecular mass-spectrometry-based chemical imaging. Fusion-based algorithms have proven effective in generating high spatial-resolution molecular mass spectra. However, a significant challenge stems from the differing physical mechanisms underlying image generation and data upsampling techniques, potentially leading to discrepancies in integrated information channels. Integrating physical constraints into data processing workflows is essential to tackle this issue. In this study, we propose an innovative approach that merges data from Fourier transform ion cyclotron resonance (FTICR), time-of-flight matrix-assisted laser desorption/ionization, and time-of-flight secondary ion mass spectrometry imaging techniques. By leveraging FT-ICR's unparalleled spectral resolution and ToF-SIMS's exceptional spatial resolution, we achieve submicron spatial resolution, enabling the observation of intact molecular species with remarkable spectral precision. Canonical correlation analysis is employed to incorporate physical constraints. Through sophisticated image processing and machine learning techniques, the results of this fusion hold significant promise for advancing our comprehension of complex systems and unveiling concealed molecular intricacies.

canonical correlation analysis↗
DOE OSTI2020

Smart Scattering Scanning Near-Field Optical Microscopy

Scattering scanning near-field optical microscopy (s-SNOM) provides spectroscopic imaging from molecular to quantum materials with few nanometer deep subdiffraction limited spatial resolution. However, in its conventional implementation s-SNOM is slow to effectively acquire a series of spatio-spectral images, especially with large fields of view. This problem is further exacerbated for weak resonance contrast or when using light sources with limited spectral irradiance. Indeed, the generally limited signal-to-noise ratio prevents sampling a weak signal at the Nyquist sampling rate. Here, we demonstrate how acquisition time and sampling rate can be significantly reduced by using compressed sampling, matrix completion, and adaptive random sampling, while maintaining or even enhancing the physical or chemical image content. We use fully sampled real data sets of molecular, biological, and quantum materials as ground-truth physical data and show how deep under-sampling with a corresponding reduction of acquisition time by 1 order of magnitude or more retains the core s-SNOM image information. We demonstrate that a sampling rate of up to 6× smaller than the Nyquist criterion can be applied, which would provide a 30-fold reduction in the data required under typical experimental conditions. Furthermore, our smart s-SNOM approach is generally applicable and provides systematic full spatio-spectral s-SNOM imaging with a large field of view at high spectral resolution and reduced acquisition time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tetracene Functionalized Si(111) Achieves Enhanced Solar-to-Chemical Energy Conversion via Molecular Acceptor States

The properties of semiconductor|liquid interfaces play a critical role in determining the efficiency of solar-to-hydrogen (STH) conversion. Here, we investigate how molecular functionalization of Si(111) and Si(111)|TiO 2 surfaces impacts photoelectrochemical (PEC) hydrogen production efficiency. We find that functionalization of ∼3% of the atop sites of Si(111) with either 9-anthracene (Anth) or 5-tetracene (Tet), with the remaining sites passivated by methyl groups, provides substrates with high electronic quality and low surface oxide densities, as determined by X-ray photoelectron spectroscopy (XPS) measurements. Surface photovoltage (SPV) spectroscopy shows that surfaces modified with Anth or Tet exhibit an increased photovoltage, with Tet-functionalized surfaces yielding an additional 192 meV relative to methyl-terminated Si(111), indicating improved charge separation for Si-Tet. Further improvement in onset potential was achieved by replacing a nitrogen-containing TiO 2 atomic layer deposition (ALD) precursor (TDMAT) with a precursor lacking nitrogen (TTIP), which eliminates the parasitic defect band in the TiO 2 overlayer (p-Si(111)-Tet|TTIP-TiO 2 |Pt: V OC = +0.283 ± 0.041 V vs RHE). Density functional theory (DFT) analysis demonstrates that compared with Anth-modified Si(111), the Tet-modified surface exhibits more hybridized Si(111)-Tet states closer to the silicon band edges. Mercury contact current–voltage (I–V, dark) measurements quantified the relative interfacial density of states of Si-Tet, Si-Anth and Si-Me surfaces─revealing that the interfacial state density was highest for Si-Tet. This suggests that such hybridized interfaces serve to capture better photoexcited charge, which enables facile electron transfer to molecular acceptors in solution. Altogether, the data indicate that beneficial hybrid molecular LUMO surface states interacting with the Si conduction band edge results in improved hydrogen evolution (HER) performance for p-Si devices.

Group theory↗
DOE OSTI2023

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage. However, ionic liquids are complex fluids and predicting their behavior is difficult, particularly in confined environments. We introduce fast and computationally efficient machine learning (ML) models that can predict diffusion coefficients and ionic conductivity of bulk and nanoconfined ionic liquids over a wide temperature range (350–500 K). The ML models are trained on molecular dynamics simulation data for 29 unique ionic liquids as bulk fluids and confined in graphite slit pores. This model is based on simple physical descriptors of the cations and anions such as molecular weight and surface area. Here, we also demonstrate that accurate results can be obtained using only descriptors derived from SMILES (simplified molecular-input line-entry system) codes for the ions with minimal computational effort. This offers a fast and efficient method for estimating diffusion and conductivity of nanoconfined ionic liquids at various temperatures without the need for expensive molecular dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

High phase resolution: Probing interactions in complex interfaces with sum frequency generation

An often-quoted statement attributed to Wolfgang Pauli is that God made the bulk, but the surface was invented by the devil. Although humorous, the statement really reflects frustration in developing a detailed picture of a surface. In the last several decades, that frustration has begun to abate with numerous techniques providing clues to interactions and reactions at surfaces. Often these techniques require considerable prior knowledge. Complex mixtures on irregular or soft surfaces—complex interfaces—thus represent the last frontier. Two optical techniques: sum frequency generation (SFG) and second harmonic generation (SHG) are beginning to lift the veil on complex interfaces. Of these techniques, SFG with one excitation in the infrared has the potential to provide exquisite molecular- and moiety-specific vibrational data. This Perspective is intended both to aid newcomers in gaining traction in this field and to demonstrate the impact of high-phase resolution. It starts with a basic description of light-induced surface polarization that is at the heart of SFG. The sum frequency is generated when the input fields are sufficiently intense that the interaction is nonlinear. This nonlinearity represents a challenge for disentangling data to reveal the molecular-level picture. Three, high-phase-resolution methods that reveal interactions at the surface are described.

Biophysics↗
DOE OSTI2025

Structural and functional analyses of SARS-CoV-2 Nsp3 and its specific interactions with the 5’ UTR of the viral genome

ABSTRACT Non-structural protein 3 (Nsp3) is the largest open reading frame encoded in the SARS-CoV-2 genome, essential for the formation of double-membrane vesicles (DMV) wherein viral RNA replication occurs. We conducted an extensive structure-function analysis of Nsp3 and determined the crystal structures of the ubiquitin-like 1 (Ubl1), nucleic acid binding (NAB), β-coronavirus-specific marker (βSM) domains, and a sub-region of the Y domain of this protein. We show that the Ubl1, ADP-ribose phosphatase (ADRP), human SARS Unique (HSUD), NAB, and Y domains of Nsp3 bind the 5’ UTR of the viral genome and that the Ubl1 and Y domains possess affinity for recognition of this region, suggesting high specificity. The Ubl1-Nucleocapsid (N) protein complex binds the 5’ UTR with greater affinity than the individual proteins alone. Our results suggest that multiple domains of Nsp3, particularly Ubl1 and Y, shepherd the 5’ UTR of the viral genome during translocation through the DMV membrane, priming the Ubl1 domain to load the genome onto N protein. IMPORTANCE The largest protein encoded by the SARS-CoV-2 genome is Nsp3. In infected cells, this multi-domain protein forms a pore structure in the virus-induced double-membrane vesicles (DMV). We have incomplete data on Nsp3 molecular structure, and here, we describe crystal structures for multiple domains of Nsp3. It is thought that newly replicated viral RNA transits through the DMV pore; however, we possess incomplete data on which regions of Nsp3 actually interact with RNA. Here, we present data showing that five domains of Nsp3 interact with the 5’ UTR of the SARS-CoV-2 RNA, including the Y domain for which no function has ever been discovered. These data suggest that the pore structure plays an active role in recognizing the terminal end of the genome, transiting and loading the viral RNA onto the cytoplasmic nucleocapsid protein. These data help expand our knowledge of Nsp3 structure and function and the SARS-CoV-2 replication cycle.

Microbiology↗
NASA NTRS1987

Research relative to atmosphere physics and spacecraft applications studies

Progress is reported in several areas of research. Brief descriptions are given in each of the following areas: Spacelab data analysis; San Marco activity; Molecular physics; Stellar energy analysis; Troposphere data analysis; Voyager encounter analysis; Laser activity; Gravity wave study; Venus studies; and Shuttle environmental studies.

Greenwood, Stuart W.↗
NASA NTRS1974

High latitude minor ion enhancements - A clue for studies of magnetosphere-atmosphere coupling

An investigation is conducted of upper ionosphere molecular ion composition data, which because of the unexpected, abrupt enhancements sometimes exhibited at high latitudes, may indirectly offer additional clues to understanding the processes by which the lower atmosphere becomes perturbed. It is found that molecular ion irregularities are sometimes localized in a relatively narrow region of time and space. The abruptness of these events suggests that lower atmosphere energetic processes presumed responsible for the ion enhancements may also be narrowly distributed.

Taylor, H. A., Jr.↗
DOE OSTI2021

Investigation of the Origins of Comets as Revealed through Infrared High-resolution Spectroscopy I. Molecular Abundances

We report and analyze updated molecular abundances in 20 comets obtained by employing modern data reduction procedures and molecular models. Using box and scatter plots, we examine how the different molecular species are distributed among the comet population, while by means of pie charts, we investigate the relative proportions of these molecular species in each comet. We compare these results with the orbital parameters of the selected comets to identify trends related to their dynamical history. With these analyses, we tentatively identify at least three chemical classes based mainly on relative abundances of CO, CH{sub 3}OH, CH{sub 4}, C{sub 2}H{sub 6}, HCN, and NH{sub 3}. The combination of relative abundances and orbital parameters is then compared with recent chemical models of planetary system formation. This approach may help in investigating the origins and evolution of the material in cometary nuclei. Among other aspects, we underline the need to increase our sample size, especially for hypervolatiles (i.e., CH{sub 4} and CO) in Jupiter family comets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

A study of microkinetic adjustments required to match shock wave experiments and Monte Carlo Direct Simulation for a wide Mach number range

Shock wave thickness predictions from Monte Carlo Direct Simulations, using differential scattering and the Maitland-Smith-Aziz interatomic potential, underpredict experiments as shock Mach numbers increase above about 4. Examination of several sources of data has indicated that at relatively high energies the repulsive portion of accepted potentials such as the Maitland-Smith-Aziz may be too steep. An Exponential-6 potential due to Ross, based on high energy molecular beam scattering data and shock velocity measurements in liquid argon, has been combined with the lower energy portion of the Maitland-Smith-Aziz potential. When this hybrid potential is used in Monte Carlo Direct Simulations, agreement with experiments is improved over the previous predictions using the pure Maitland-Smith-Aziz form.

Pham-Van-diep, Gerald C.↗
NASA NTRSDate not supplied

Culture-Independent Microbial Air Profiling using a Spaceflight-Compatible Nanopore Sequencing Method

Microbial monitoring of spacecraft air is critical toward assessing the efficacy of microbial controls within the environmental control and life support systems to protect the crew and vehicle environment. Currently, onboard the International Space Station (ISS), the air is monitored every quarter using an impaction air sampler. With this method, microbial cells and spores are pulled onto plates containing a growth medium. Following onboard incubation, the crew reports approximate microbial levels to the ground, but sample return is required for identification. Upon return of the plates, the isolates present are identified for crew health risk assessments. As NASA moves beyond low-Earth orbit, sample return will be impractical, and a near real-time monitoring capability is essential. Significant strides have been made in recent years to utilize a molecular-based method for microbial profiling of ISS surfaces. The developed method is independent of microbial culture, thus removing the bias toward detecting only culturable organisms, eliminating the need for sample return, and reducing the risk to crew health from exposure to high microbial levels. The work described here details the evaluation of three different air sampling platforms whose product is amenable to downstream molecular processing. The three samplers were compared in terms of mass and power requirements, ease of use, and the resulting data. For the two highest-ranking samplers, a basic concept of operations was developed to transfer the sample into the already established preparation and sequencing process. Using these concepts of operations, an in-depth comparison of the molecular data generated was compared to the historical culture-based method. Data from both methods detailed similar microbial profiles, while the molecular method detailed microbial identifications that were lacking from the culture data. The developed method will enable the generation of near real-time microbial profiles of the spacecraft atmosphere.

Brandon Dunbar↗
NASA NTRS1996

A Search for Star Formation in the Translucent Cloud MBM 40

The star formation status of the translucent high-latitude molecular cloud, MBM 40, is explored through analysis of radio, infrared, optical, and X-ray data. With a peak visual extinction of 1 to 2 mag, MBM 40 is an example of a high-latitude cloud near the diffuse/translucent demarcation. However, unlike most translucent clouds, MBM 40 exhibits a compact morphology and a kinetic energy-to gravitational potential energy ratio near unity. Our radio data, encompassing the CO (J = 1-0), CS (J = 2-1), and H2CO 1(sub 11-1(sub 10), spectral line transitions, reveal that the cloud contains a ridge of molecular gas with n greater than or equal to 10(exp 3)/ cc. In addition, the molecular data, together with IRAS data, indicate that the mass of MBM 40 is approx. 40 solar mass. In light of the ever-increasing number of recently formed stars far from any dense molecular clouds or cores, we searched the environs of MBM 40 for any trace of recent star formation. We used the ROSAT All-Sky Survey X-ray data and a ROSAT PSPC pointed observation toward MBM 40 to identify 33 stellar candidates with properties consistent with pre-main-sequence (PMS) stars. Follow-up optical spectroscopy of the candidates with V less than 15.5 was conducted with the 1.5 m Fred Lawrence Whipple Observatory telescope in order to identify signatures of T Tauri or pre-main- sequence stars (such as the Li 6708 A resonance line). Since none of our optically observed candidates display standard PMS signatures, we conclude that MBM 40 displays no evidence of recent or ongoing star formation. The absence of high-density molecular cores in the cloud and the relatively low column density compared to star-forming interstellar clouds may be the principal reasons that MBM 40 is devoid of star formation. More detailed comparison between this cloud and other, higher extinction translucent and dark clouds may elucidate the necessary initial conditions for the onset of low-mass star formation.

Magnani, Loris↗