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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement

Crystallographic phasing recovers the phase information that is lost during a diffraction experiment. Molecular replacement is a commonly used phasing method for crystal structures in the protein data bank. In one form it uses a protein sequence to search a structure database to find suitable templates for phasing. However, sequence information is not always available, such as when proteins are crystallized with unknown binding partner proteins or when the crystal is of a contaminant. The recent development of AlphaFold published the predicted protein structures for every protein from twenty distinct species. In this work, we tested whether AlphaFold-predicted E. coli protein structures were accurate enough to enable sequence-independent phasing of diffraction data from two crystallization contaminants of unknown sequence. Using each of more than 4000 predicted structures as a search model, robust molecular replacement solutions were obtained, which allowed the identification and structure determination of YncE and YadF. Our results demonstrate the general utility of the AlphaFold-predicted structure database with respect to sequence-independent crystallographic phasing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination

Solvent extraction desalination (SED) is a promising membrane-free desalination technology, but new solvents are still needed that can improve the molecular-level water selectivity, while minimizing solvent contamination in the aqueous phase. Improvements in solvent design for SED require a fundamental understanding of the molecular interactions governing solvation behavior. Herein, quantum chemical calculations are used to delineate different fundamental interactions in water-solvent systems involving 38 different solvents, with a particular focus on the role of the electrostatic potential characteristics. Furthermore, these interactions are rigorously analyzed using the independent gradient model based on Hirshfeld partition (IGMH), Symmetry-Adapted Perturbation Theory (SAPT), as well as the energy decomposition analysis based on force field (EDA-FF) to compare against a standard force field model. The solvation free energies and partition coefficients are also calculated to estimate water extraction performance in a bulk solvent system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

In-Vacuum Dissociator for Atomic-Hydrogen Masers

Thermal control and vacuum sealing achieved while contamination avoided. Simple, relatively inexpensive molecular-hydrogen dissociator for atomic-hydrogen masers used on Earth or in vacuum of space. No air cooling required, and absence of elastomeric O-ring seals prevents contamination. In-vacuum dissociator for atomic hydrogen masers, hydrogen gas in glass dissociator dissociated by radio-frequency signal transmitted from surrounding 3-turn coil. Heat in glass conducted away by contacting metal surfaces.

Vessot, R. F.↗
DOE OSTI2026

Recycling of PET by Dissolution-Purification-Recovery (DPR) Process Using Bioderived Solvent

Polyethylene terephthalate (PET) waste continues to accumulate at staggering rates, with the majority still routed to landfills due to limitations in current recycling methods. While mechanical recycling is widely implemented, it struggles to effectively remove colorants, additives, and harmful contaminants - resulting in discolored, degraded materials with limited reuse potential. In this presentation, we demonstrate a scalable dissolution-purification-recovery (DPR) process designed to selectively reclaim high-purity PET from post-consumer bottle flake. The method utilizes a food grade bio-based solvent for targeted PET dissolution, followed by activated carbon treatment for impurity removal and antisolvent-induced precipitation for polymer recovery. The resulting recycled PET exhibits complete decolorization, significantly reduced metal contamination, and minimal loss in molecular weight. These performance metrics indicate strong suitability for remanufacturing into new bottles, offering a circular alternative to traditional mechanical recycling pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Space Shuttle preliminary. Contamination assessment from STS-1 and STS-2

A preliminary assessment of the space shuttle contamination environment was made using data from the first two orbital flight tests, STS-1 and STS-2. Data sources consisted of crew observations during flight, postflight vehicle inspection, and the induced environment contamination monitor which was used on STS-2 and consists of 10 instruments. These instruments are used to measure gas phase contaminants, particle population, humidity, and molecular deposition in the orbiter payload bay during ascent and descent and particle population, molecular deposition, and gas cloud during orbital flight. Results of the measurements described are presented in summary form and indicate low molecular deposition rates for both pressurized and orbital flight.

Leger, L. J.↗
NASA NTRS1996

Highly Efficient Molecular Adsorbers

Molecular adsorbers developed to reduce contamination of sensitive optoelectronic components inside housings of scientific instruments. Contaminants stick to surfaces of these devices. Needed in situations in which simply venting contaminants to environment not an option because environment even more contaminating. Useful for variety of purposes in addition to suppressing contamination. Used as collection devices for sensitive total-mass-loss measurements on specimens of materials exhibiting low outgassing or as passive witness plates for collection of contaminants to be analyzed subsequently. Temperature-differential desorption from adsorbers used for preliminary separation of chemical species prior to mass spectroscopy or as alternative to gas chromatography/mass spectroscopy.

Voecks, Gerald E.↗
NASA NTRS1991

Airborne trace organic contaminant removal using thermally regenerable multi-media layered sorbents

A cyclic two-step process is described which forms the basis for a simple and highly efficient air purification technology. Low molecular weight organic vapors are removed from contaminated airstreams by passage through an optimized sequence of sorbent media layers. The contaminant loaded sorbents are subsequently regenerated by thermal desorption into a low volume inert gas environment. A mixture of airborne organic contaminants consisting of acetone, 2-butanone, ethyl acetate, Freon-113 and methyl chloroform has been quantitatively removed from breathing quality air using this technique. The airborne concentrations of all contaminants have been reduced from initial Spacecraft Maximum Allowable Concentration (SMAC) levels to below the analytical limits of detection. No change in sorption efficiency was observed through multiple cycles of contaminant loading and sorbent regeneration via thermal desorption.

Atwater, James E.↗
NASA NTRS2004

Molecular Microbial Analyses of the Mars Exploration Rovers Assembly Facility

During space exploration, the control of terrestrial microbes associated with robotic space vehicles intended to land on extraterrestrial solar system bodies is necessary to prevent forward contamination and maintain scientific integrity during the search for life. Microorganisms associated with the spacecraft assembly environment can be a source of contamination for the spacecraft. In this study, we have monitored the microbial burden of air samples of the Mars Exploration Rovers' assembly facility at the Kennedy Space Center utilizing complementary diagnostic tools. To estimate the microbial burden and identify potential contaminants in the assembly facility, several microbiological techniques were used including culturing, cloning and sequencing of 16S rRNA genes, DNA microarray analysis, and ATP assays to assess viable microorganisms. Culturing severely underestimated types and amounts of contamination since many of the microbes implicated by molecular analyses were not cultivable. In addition to the cultivation of Agrobacterium, Burkholderia and Bacillus species, the cloning approach retrieved 16s rDNA sequences of oligotrophs, symbionts, and y-proteobacteria members. DNA microarray analysis based on rational probe design and dissociation curves complemented existing molecular techniques and produced a highly parallel, high resolution analysis of contaminating microbial populations. For instance, strong hybridization signals to probes targeting the Bacillus species indicated that members of this species were present in the assembly area samples; however, differences in dissociation curves between perfect-match and air sample sequences showed that these samples harbored nucleotide polymorphisms. Vegetative cells of several isolates were resistant when subjected to treatments of UVC (254 nm) and vapor H202 (4 mg/L). This study further validates the significance of non-cultivable microbes in association with spacecraft assembly facilities, as our analyses have identified several non-cultivable microbes likely to contaminate the surfaces of spacecraft hardware.

microbial diversity MER 16S rDNA DNA microarray sp↗
DOE OSTI2026

Computational methods in solution-based plastics purification

Plastic waste can be recycled into resins with near-virgin properties by solution-based purification processes that selectively dissolve polymers, remove contaminants, or detach printing residues. Here, in this review, we examine computational methods for predicting the behavior governing solution-based plastic purification, motivated by the vast polymer–solvent–contaminant compositional space. We discuss thermodynamic and machine learning methods for predicting polymer–solvent and polymer–contaminant interaction and review physics-based molecular dynamics simulations that resolve molecular-scale phenomena within polymer matrices inaccessible to screening methods. We highlight how these methods have informed experimental design for dissolution-based recycling and solvent-based contaminant removal. Finally, we discuss the prospective role of agentic AI in integrating these computational tools with real-time sorting data to adapt purification conditions to the compositional variability of real post-consumer feedstocks. This review charts a path toward computationally guided solution-based purification workflows that can respond to the complexity inherent in plastic waste streams.

Altamimi, Ali [Univ. of Wisconsin, Madison, WI (Un↗
NASA NTRS1999

Preventing Molecular and Particulate Infiltration in a Confined Volume

Contaminants from an instrument's self-generated sources or from sources external to the instrument may degrade its critical surfaces and/or create an environment which limits the instrument's intended performance. Analyses have been carried out on a method to investigate the required purging flow of clean, dry gas to prevent the ingestion of external contaminants into the instrument container volume. The pressure to be maintained and the required flow are examined in terms of their effectiveness in preventing gaseous and particulate contaminant ingestion and abatement of self-generated contaminants in the volume. The required venting area or the existing volume venting area is correlated to the volume to be purged, the allowable pressure differential across the volume, the external contaminant partial pressure, and the sizes of the ambient particulates. The diffusion of external water vapor into the volume while it was being purged was experimentally obtained in terms of an infiltration time constant. That data and the acceptable fraction of the outside pressure into the volume indicate the required flow of purge gas expressed in terms of volume change per unit time. The exclusion of particulates is based on the incoming velocity of the particles and the exit flow speed and density of the purge gas. The purging flow pressures needed to maintain the required flows through the vent passages are indicated. The purge gas must prevent or limit the entrance of the external contaminants to the critical locations of the instrument. It should also prevent self- contamination from surfaces, reduce material outgassing, and sweep out the outgassed products. Systems and facilities that can benefit from purging may be optical equipment, clinical facilities, manufacturing facilities, clean rooms, and other systems requiring clean environments.

Scialdone, John J.↗
NASA NTRS2010

Contamination Impact of Station Brush Fire on Cleanroom Facilities

Brush and forest fires, both naturally occurring and anthropogenic in origin, in proximity to space flight hardware processing facilities raise concerns about the threat of contamination resulting from airborne particulate and molecular components of smoke. Perceptions of the severity of the threat are possibly heightened by the high sensitivity of the human sense of smell to some components present in the smoke of burning vegetation.On August 26th, 2009, a brushfire broke out north of Pasadena, California, two miles from the Jet Propulsion Laboratory. The Station Fire destroyed over 160,000 acres, coming within a few hundred yards of JPL. Smoke concentrations on Lab were very heavy over several days. All Lab operations were halted, and measures were taken to protect personnel, critical hardware, and facilities. Evaluation of real-time cleanroom monitoring data, visualinspection of facilities, filter systems, and analysis of surface cleanliness samples revealed facility environments andhardware were minimally effected.Outside air quality easily exceeded Class Ten Million. Prefilters captured most large ash and soot; multi-stage filtration greatly minimized the impact on the HEPA/ULPA filters. Air quality in HEPA filtered spacecraft assembly cleanrooms remained within Class 10,000 specification throughout. Surface cleanliness was inimally affected, as large particles were effectively removed from the airstream, and sub-micron particles have extremely long settling rates. Approximate particulate fallout within facilities was 0.00011% area coverage/day compared to 0.00038% area coverage/day during normal operations. Deposition of condensable airborne components, as measured in real time, peaked at approximately1.0 ng/cm2/day compared to 0.05 ng/cm2/day nominal.

airborne particulate contamination↗
DOE OSTI2020

A Particle-Based Conditional Sampling Scheme for the Simulation of Transport in Fractured Rock With Diffusion Into Stagnant Water and Rock Matrix

In situ experiments and field-scale characterization studies have pointed out that, in fractured crystalline media, groundwater flow is highly channelized. This implies that, at the scale of a single fracture, only part of the fracture surface area is in contact with flowing water, while the rest of in-plane water is essentially stagnant and can be accessed by solutes via molecular diffusion. Despite their importance for contaminant retention, to date, there are no numerical or analytical approaches that could be used to assess the implication of stagnant water zones on solute transport in realistic large-scale Discrete Fracture Network-based models. In this study, we present an efficient and flexible algorithm for the simulation of transport in fractured rock with diffusion into stagnant water and rock matrix. The algorithm is a generalization of a previously developed numerical framework for time domain particle tracking in sparsely fractured rock. The key of the generalization is that total time in fracture (τ f ) is first evaluated using a Monte Carlo sampling and then a second sampling is performed conditioned on τ f . The algorithm has been successfully validated against existing independent solutions and the implication of diffusion into stagnant water and secondary diffusion into the matrix has been assessed for a realistic modeling scenario. The results show that, due to diffusion into stagnant water, contaminants are more strongly retarded. This increased retention is more significant for sorbing species, as a larger number of sorption sites is accessible. A high sensitivity to the flowing channel/stagnant water zone geometry has also been observed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates (CRADA Final Report)

Catalytic fast pyrolysis (CFP) is a versatile technology platform to convert biomass into fungible hydrocarbon transportation fuels and chemical co-products. Key technical barriers to reaching this goal include increasing the product yields and achieving the desired fuel properties for gasoline, diesel, and jet range fuels or blendstocks that would be suitable for introduction into existing refinery unit operations. Overcoming these barriers will require durable catalysts that are effective at upgrading and stabilizing biomass pyrolysis vapors. Towards these goals, this CRADA leveraged NREL experience as a leader in biomass pyrolysis research and Johnson Matthey's (JM) experience as a leader in the production of advanced catalytic materials. The scope spanned CFP catalyst development, characterization, multi-scale reaction testing, and computational modeling. CRADA benefits to DOE, Participant, and U.S. Taxpayer: Assists laboratory in achieving programmatic scope, Uses the laboratory’s core competencies. The purpose of this CRADA was to develop and deploy catalysts for biomass CFP to help achieve cost-competitive biofuels and bio-based products. This was accomplished through a close collaboration between biomass conversion researchers at NREL and catalyst development researchers at JM. Summary of Research Results: Focus Area 1. Foundational research on catalytic conversion and deactivation: Key interactions between pyrolysis vapors and heterogeneous catalysts were probed through catalyst characterization, model compound reaction testing, and atomistic-scale computational modeling. Catalyst development focused on multifunctional materials, which include zeolites, oxides, carbides, and nitrides. Computational modeling identified reaction mechanisms and elucidated surface chemistry to test hypotheses regarding mechanisms of deoxygenation, coupling, cracking, dehydration, coke formation, hydrogen transfer, and aromatic ring reactions. This information was used to design multifunctional catalysts to increase product yields, control product selectivity, and reduce deactivation during CFP and downstream processing steps. The results served to increase fundamental understanding of key catalyst attributes and durability features for the upgrading of biomass pyrolysis vapors. Model compound experiments confirmed the importance of metal-acid bifunctionality for the deoxygenation of lignin-derived phenolic species under hydrodeoxygenation conditions. This insight led to the development of catalysts such as Pt/TiO2 and Mo2C, which were confirmed as high-performing materials during subsequent bench-scale experiments using biomass-derived pyrolysis vapors. This focus area also led to the identification of important catalyst deactivation mechanisms associated with the deposition of inorganic contaminants such as potassium. The molecular-level insight from model compound experiments and computational modeling, shown in Figure 1, informed the development of regeneration procedures that have been shown to be effective for restoration of > 90% of initial catalyst activity. This understanding has subsequently been translated to other catalyst systems, including zeolite materials that can be operated without requirements for co-fed hydrogen.

09 BIOMASS FUELS↗