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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synthesis and morphological characterization of linear and miktoarm star poly(solketal methacrylate)- block -polystyrene copolymers

The synthesis, molecular characterization, and morphological evaluation of AB n, (n = 2,3) miktoarm star block copolymers consisting of poly(glycerol monomethacrylate) (PGMA) and polystyrene (PS) with varying molecular weights and compositions is described. The system is known to demonstrate a remarkably high Flory-Huggins interaction parameter. The corresponding linear diblock copolymer analogues, were synthesized as well, and comparisons with regard to feature dimensions and morphologies are provided. Well-ordered nanostructures of various morphologies were formed with domain spacing as low as 7.2 nm. Different morphologies were attained by some of the topological isomers indicating that in miktoarm star block copolymers the phase boundaries were strongly shifted. Additionally, a triblock ABA analogue was studied to investigate the effect of triblock copolymer conformations. Noteworthy is that for copolymers with different macromolecular architecture leading to similar morphology; different domain spacings were obtained. The synthesis of all the samples was carried out by high-vacuum anionic polymerization techniques. Molecular characterization with Size Exclusion Chromatography (SEC) and Proton Nuclear Magnetic Resonance Spectroscopy ( 1 H NMR) confirmed well-defined copolymers obtained. The morphological characterization was accomplished by Small-Angle X-ray Scattering (SAXS). In conclusion, the observations from this study highlight the potential of incorporating macromolecular architecture in the self-assembly of strongly immiscible block copolymers to attain ultra-small nanofeatures with desired morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

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

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction

Computational methods like grand-canonical Monte Carlo simulations and machine learning (ML) have accelerated metal–organic frameworks (MOF) exploration but are typically limited to a narrow range of adsorbates due to data availability and force field constraints. In this study, we introduce a dataset of diverse MOF–molecule pairs for Henry’s constant prediction, D–MOPH–25, which systematically explores a diverse chemical space by combining 113 molecular adsorbates with over 5000 MOF structures through an active learning process. D–MOPH–25 constitutes the most diverse adsorbate dataset used in any ML study of molecular adsorption in MOFs to date. Our workflow builds a benchmark for predicting Henry’s constants at 300 K, leveraging conformal prediction for uncertainty quantification. Assessment through Shannon entropy and uniform manifold approximation and projection confirms the comprehensiveness of D–MOPH–25 while highlighting the importance of robust classification to filter out unphysical data points in regression tasks. Although future enhancements in model architecture and sampling criteria could improve predictive performance, our dataset already spans the target space using only 2.31% of total possibilities. This comprehensive dataset facilitates assessment of model generalizability across adsorbate species and can establish a foundation for high-throughput MOF screening and ML-driven separation processes.

active learning↗
NASA NTRS2016

Millimetre Wave Rotational Spectrum of Glycolic Acid

The pure rotational spectrum of glycolic acid, CH2OHCOOH, was studied in the region 115-318 GHz. For the most stable SSC conformer, transitions in all vibrational states up to 400 cm(exp -1) have been measured and their analysis is reported. The data sets for the ground state, v21 = 1, and v21 = 2 have been considerably extended. Immediately higher in vibrational energy are two triads of interacting vibrational states and their rotational transitions have been assigned and successfully fitted with coupled Hamiltonians accounting for Fermi and Coriolis resonances. The derived energy level spacings establish that the vibrational frequency of the v21 mode is close to 100 cm(exp -1). The existence of the less stable AAT conformer in the near 50 C sample used in our experiment was also confirmed and additional transitions have been measured.

Rotational Spectrum↗
DOE OSTI2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Data-guided Multi-Map variables for ensemble refinement of molecular movies

Driving molecular dynamics simulations with data-guided collective variables offer a promising strategy to recover thermodynamic information from structure-centric experiments. In this study, the three-dimensional electron density of a protein, as it would be determined by cryo-EM or x-ray crystallography, is used to achieve simultaneously free-energy costs of conformational transitions and refined atomic structures. Unlike previous density-driven molecular dynamics methodologies that determine only the best map-model fits, our work employs the recently developed Multi-Map methodology to monitor concerted movements within equilibrium, non-equilibrium, and enhanced sampling simulations. Construction of all-atom ensembles along the chosen values of the Multi-Map variable enables simultaneous estimation of average properties, as well as real-space refinement of the structures contributing to such averages. Using three proteins of increasing size, we demonstrate that biased simulation along the reaction coordinates derived from electron densities can capture conformational transitions between known intermediates. The simulated pathways appear reversible with minimal hysteresis and require only low-resolution density information to guide the transition. The induced transitions also produce estimates for free energy differences that can be directly compared to experimental observables and population distributions. The refined model quality is superior compared to those found in the Protein Data Bank. We find that the best quantitative agreement with experimental free-energy differences is obtained using medium resolution density information coupled to comparatively large structural transitions. Practical considerations for probing the transitions between multiple intermediate density states are also discussed.

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

HOD-dependent systematics in Emission Line Galaxies for the DESI 2024 BAO analysis

The Dark Energy Spectroscopic Instrument (DESI) will provide precise measurements of Baryon Acoustic Oscillations (BAO) to constrain the expansion history of the Universe and set stringent constraints on dark energy. Therefore, precise control of the global error budget due to various systematic effects is required for the DESI 2024 BAO analysis. In this work, we estimate the level of systematics induced in the DESI BAO analysis due the assumed Halo Occupation Distribution (HOD) model for the Emission Line Galaxy (ELG) tracer. We make use of mock galaxy catalogs constructed by fitting various HOD models to early DESI data, namely the One-Percent survey data. Our analysis includes typical HOD models for the ELG tracer used in the literature as well as extensions to the baseline models. Among the extensions, we consider various recipes for galactic conformity and assembly bias. We use 25 AbacusSummit simulations under the ΛCDM cosmology for each HOD model and perform independent analyses in Fourier space and in configuration space. To recover the BAO signal from our mocks we perform BAO reconstruction and apply the control variates technique to reduce sample variance noise. Our BAO analyses can recover the isotropic BAO parameter α iso within 0.1% and the Alcock Paczynski parameter α AP within 0.3%. Overall, we find that the systematic error due to the HOD dependence is below 0.17%, with the Fourier space analysis being more robust against the HOD systematics. We conclude that our analysis pipeline is robust enough against the HOD systematics for the ELG tracer in the DESI 2024 BAO analysis, for the assumptions made.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Software breadboard study

The overall goal of this study was to develop new concepts and technology for the Comet Rendezvous Asteroid Flyby (CRAF), Cassini, and other future deep space missions which maximally conform to the Functional Specification for the NASA X-Band Transponder (NXT), FM513778 (preliminary, revised July 26, 1988). The study is composed of two tasks. The first task was to investigate a new digital signal processing technique which involves the processing of 1-bit samples and has the potential for significant size, mass, power, and electrical performance improvements over conventional analog approaches. The entire X-band receiver tracking loop was simulated on a digital computer using a high-level programming language. Simulations on this 'software breadboard' showed the technique to be well-behaved and a good approximation to its analog predecessor from threshold to strong signal levels in terms of tracking-loop performance, command signal-to-noise ratio and ranging signal-to-noise ratio. The successful completion of this task paves the way for building a hardware breadboard, the recommended next step in confirming this approach is ready for incorporation into flight hardware. The second task in this study was to investigate another technique which provides considerable simplification in the synthesis of the receiver first LO over conventional phase-locked multiplier schemes and in this approach, provides down-conversion for an S-band emergency receive mode without the need of an additional LO. The objective of this study was to develop methodology and models to predict the conversion loss, input RF bandwidth, and output RF bandwidth of a series GaAs FET sampling mixer and to breadboard and test a circuit design suitable for the X and S-band down-conversion applications.

Nuckolls, C.↗
NASA NTRS1995

Structurally complex and highly active RNA ligases derived from random RNA sequences

Seven families of RNA ligases, previously isolated from random RNA sequences, fall into three classes on the basis of secondary structure and regiospecificity of ligation. Two of the three classes of ribozymes have been engineered to act as true enzymes, catalyzing the multiple-turnover transformation of substrates into products. The most complex of these ribozymes has a minimal catalytic domain of 93 nucleotides. An optimized version of this ribozyme has a kcat exceeding one per second, a value far greater than that of most natural RNA catalysts and approaching that of comparable protein enzymes. The fact that such a large and complex ligase emerged from a very limited sampling of sequence space implies the existence of a large number of distinct RNA structures of equivalent complexity and activity.

Non-NASA Center↗
NASA NTRSDate not supplied

Development of Advanced Ablative Carbon Phenolic TPS for Future NASA Missions and Commercial Space

Phenolic Impregnated Carbon Ablator (PICA) is a low-density carbon phenolic ablator that has been used as the planetary entry heatshield for several NASA missions since the late 90’s. Its low density and efficient performance characteristics have proven effective for use from Discovery to Flagship class missions, from Sample Return missions such as Stardust, OSIRIS-REx to large Mars lander missions such as MSL and Mars 2020. Continued development of a mass efficient, compliant version of PICA that use a carbon felt as the substrate will be presented. The felt based versions of PICA known as Conformal PICA (C-PICA) is comparable in terms of peak heat-flux capabilities compared to standard PICA. Additionally, a novel all felt PICA-Flex offers further reductions in density, with higher thermal protection efficiency resulting in additional mass savings beyond C-PICA. Furthermore, the compliant nature of these materials allows for application without Strain Isolation Pad to a wide variety of substrates, making attractive for commercial low earth orbit missions as well as NASA’s aerocapture missions to Ice Giants. NASA is currently working with several commercial partners (Varda and Inversion Space) to Technology Transfer C/S-PICA variants for commercial LEO missions. Preliminary thermal and mechanical tests have been conducted comparing the performance of Conformal and Soft-PICA and PICA-Flex materials.

Flexible Ablative TPS↗
NASA NTRSDate not supplied

Nasa’S Development of Merino - A New Family of Advanced, Low-Cost, Non-Woven Ablative Tps Materials

The Mars Exploration Program (MEP) and NASAs Space Technology Mission Directorate (STMD) are investing in approaches to reduce the cost and increase the frequency of future Mars missions while also seeking to help emerging commercial space companies which have an immediate need to demonstrate their capability to return samples from space - at a fraction of the cost of a conventional NASA mission. Of particular interest and relevance to commercial space and low-cost Mars, is the work developing and advancing MERINO-LD, an ablative carbon/phenolic blanket that is ~75% faster to produce with an estimated ~75% reduction in cost when compared to rigid PICA or Conformal-PICA TPS.

Matthew Gasch↗
NASA NTRS1983

Profiles and intensity ratios of the C IV lambda 1548, 1550 emission lines in planetary nebulae

The C IV resonance doublet at lambda 1548, 1550 is an important diagnostic tool in the study of planetary nebulae. The predicted theoretical intensity ratio of 2:1 is, however, rarely observed in the high dispersion IUE spectrograms. Values of 0.8-2.0 are observed for a sampling of 11 planetary nebulae of various excitation classes and for three proto-planetary nebulae. A diversity of line profiles is observed. In addition to the C IV doublet, weak subsidiary lines are seen. The spacing between these pseudo-lines happens to correspond to the separation of the C IV lines but are believed to be due to hot pixels and do not conform to the radial velocity displacement of the C IV lines.

Feibelman, W. A.↗
NASA NTRS1979

Space Telescope digicon technology

The objective of this program was to develop the technology and construct a number of tubes conforming to the chosen configuration. A total of ten starts were made and ten tubes went through to test. Of the ten tubes three were CsI on LiF, six were CsTe on MgF2 and one was KNaCsSb on SiO2. All three faceplate crystals sealed successfully using indium as the sealant. In addition, a number of test seals were made and two photocathode sample runs were made. The tasks E-field, faceplate, anti-corona and electron optical analysis were actively pursued and the results integrated into the BASD HRS project.

Alting-Mees, H. R.↗
DOE OSTI2023

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions

Determining collective variables (CVs) for conformational transitions is crucial to understanding their dynamics and targeting them in enhanced sampling simulations. Often, CVs are proposed based on intuition or prior knowledge of a system. However, the problem of systematically determining a proper reaction coordinate (RC) for a specific process in terms of a set of putative CVs can be achieved using committor analysis (CA). Identifying essential degrees of freedom that govern such transitions using CA remains elusive because of the high dimensionality of the conformational space. Various schemes exist to leverage the power of machine learning (ML) to extract an RC from CA. Here, we extend these studies and compare the ability of 17 different ML schemes to identify accurate RCs associated with conformational transitions. We tested these methods on an alanine dipeptide in vacuum and on a sarcosine dipeptoid in an implicit solvent. Our comparison revealed that the light gradient boosting machine method outperforms other methods. In order to extract key features from the models, we employed Shapley Additive exPlanations analysis and compared its interpretation with the “feature importance” approach. For the alanine dipeptide, our methodology identifies ϕ and θ dihedrals as essential degrees of freedom in the C7ax to C7eq transition. For the sarcosine dipeptoid system, the dihedrals ψ and ω are the most important for the cisαD to transαD transition. We further argue that analysis of the full dynamical pathway, and not just endpoint states, is essential for identifying key degrees of freedom governing transitions.

Chemistry↗
DOE OSTI2025

Frameshifting Stimulatory Sequence Induces Large Structural Change of Ribosomal Proteins When Bound to E. coli Ribosomes

Biological macromolecular machines occupy a continuum of structural conformations to perform cellular tasks. Mapping this conformational space provides an insight into its functionality. While the cryo-electron microscopy resolution revolution has expanded our ability to characterize the conformational continuums, there are obstacles in structurally characterizing regions of high flexibility. These technical barriers have impeded characterization of flexible ribosomal proteins when the ribosome is interacting with mRNA stem-loop structures such as a frameshifting stimulatory sequence (FSS). Small-angle neutron/X-ray scattering and electron microscopy were used to study ribosomal samples and compared structural differences between a ribosome that is bound to an FSS stem-loop compared to a ribosome bound to linear mRNA. This comparison shows that a large protein stalk elongates by 22% when the 70S interacts with an mRNA stem-loop. Finally, our results suggest that ribosomal proteins have extensive flexibility and may influence important ribosomal mechanisms, such as those that involve FSS.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Measurement of the thermal conductivity of composites using heat flow sensors

A thermal conductivity measuring apparatus that uses heat flow sensors to measure the heat flux through samples was constructed of inexpensive materials. This device was used to measure the thermal conductivity (k) of two composites used in the space program that consist of fibrous or granular components embedded in a resin matrix. The k-values that were determined ranged from 0.035 to 0.059 Btu/h sq ft-F/ft (-163 to 553 F) and 0.029 to 0.035 Btu/h-sq ft-F/ft (77 to 212 F). Thermal conductivity values of the composites conformed to the rule of mixture. The accuracy of the system was found to be comparable to the guarded hotplate and it requires neither a skilled operator nor extensive maintenance.

Penn, B. G.↗
NASA NTRS1993

Spectral evidence of size dependent space weathering processes on asteroid surfaces

Most compositional characterizations of the minor planets are derived from analysis of visible and near-infrared reflectance spectra. However, such spectra are derived from light which has only interacted with a very thin surface layer. Although regolith processes are assumed to mix all near-surface lithologic units into this layer, it has been proposed that space weathering processes can alter this surface layer to obscure the spectral signature of the bedrock lithology. It has been proposed that these spectral alteration processes are much less pronounced on asteroid surfaces than on the lunar surface, but the possibility of major spectral alteration of asteroidal optical surfaces has been invoked to reconcile S-asteroids with ordinary chondrites. The reflectance spectra of a large subset of the S-asteroid population have been analyzed in a systematic investigation of the mineralogical diversity within the S-class. In this sample, absorption band depth is a strong function of asteroid diameter. The S-asteroid band depths are relatively constant for objects larger than 100 km and increase linearly by factor of two toward smaller sizes (approximately 40 km). Although the S-asteroid surface materials includes a diverse variety of silicate assemblages, ranging from dunites to basalts, all compositional subtypes of the S-asteroids conform to this trend. The A-, R-, and V-type asteroids which are primarily silicate assemblages (as opposed to the metal-silicate mixtures of most S-asteroids) follow a parallel but displaced trend. Some sort of textural or regolith equilibrium appears to have been attained in the optical surfaces of asteroids larger than about 100 km diameter but not on bodies below this size. The relationships between absorption band depth, spectral slope, surface albedo and body size provide an intriguing insight into the nature of the optical surfaces of the S-asteroids and space weathering on these objects.

Gaffey, M. J.↗
NASA NTRS2004

Phosphate binding protein as the biorecognition element in a biosensor for phosphate

This work explores the potential use of a member of the periplasmic family of binding proteins, the phosphate binding protein (PBP), as the biorecognition element in a sensing scheme for the detection of inorganic phosphate (Pi). The selectivity of this protein originates from its natural role which, in Escherichia coli, is to serve as the initial receptor for the highly specific translocation of Pi to the cytoplasm. The single polypeptide chain of PBP is folded into two similar domains connected by three short peptide linkages that serve as a hinge. The Pi binding site is located deep within the cleft between the two domains. In the presence of the ligand, the two globular domains engulf the former in a hinge-like manner. The resultant conformational change constitutes the basis of the sensor development. A mutant of PBP (MPBP), where an alanine was replaced by a cysteine residue, was prepared by site-directed mutagenesis using the polymerase chain reaction (PCR). The mutant was expressed, from plasmid pSD501, in the periplasmic space of E. coli and purified in a single chromatographic step on a perfusion anion-exchange column. Site-specific labeling was achieved by attaching the fluorophore, N-[2-(1-maleimidyl)ethyl]-7-(diethylamino)coumarin-3-carboxamide (MDCC), to the protein through the sulfhydryl group of the cysteine moiety. Steady-state fluorescence studies of the MPBP-MDCC conjugate showed a change in the intensity of the signal upon addition of Pi. Calibration curves for Pi were constructed by relating the intensity of the fluorescence signal with the amount of analyte present in the sample. The sensing system was first developed and optimized on a spectrofluorometer using ml volumes of sample. It was then adapted to be used on a microtiter plate arrangement with microliter sample volumes. The system's versatility was finally proven by developing a fiber optic fluorescence-based sensor for monitoring Pi. In all three cases the detection limits for the analyte were in the sub-microMolar range. It was also demonstrated that the sensing system was selective for phosphate over other structurally-similar anions, paving the way for the design and development of a new family of biosensors utilizing the specific binding properties of periplasmic proteins. c2003 Elsevier B.V. All rights reserved.

NASA Program Fundamental Space Biology↗