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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bioindicator “fingerprints” of methane-emitting thermokarst features in Alaskan soils

Permafrost thaw increases the bioavailability of ancient organic matter, facilitating microbial metabolism of volatile organic compounds (VOCs), carbon dioxide, and methane (CH 4 ). The formation of thermokarst (thaw) lakes in icy, organic-rich Yedoma permafrost leads to high CH 4 emissions, and subsurface microbes that have the potential to be biogeochemical drivers of organic carbon turnover in these systems. However, to better characterize and quantify rates of permafrost changes, methods that further clarify the relationship between subsurface biogeochemical processes and microbial dynamics are needed. In this study, we investigated four sites (two well-drained thermokarst mounds, a drained thermokarst lake, and the terrestrial margin of a recently formed thermokarst lake) to determine whether biogenic VOCs (1) can be effectively collected during winter, and (2) whether winter sampling provides more biologically significant VOCs correlated with subsurface microbial metabolic potential. During the cold season (March 2023), we drilled boreholes at the four sites and collected cores to simultaneously characterize microbial populations and captured VOCs. VOC analysis of these sites revealed “fingerprints” that were distinct and unique to each site. Total VOCs from the boreholes included > 400 unique VOC features, including > 40 potentially biogenic VOCs related to microbial metabolism. Subsurface microbial community composition was distinct across sites; for example, methanogenic archaea were far more abundant at the thermokarst site characterized by high annual CH 4 emissions. The results obtained from this method strongly suggest that ∼10% of VOCs are potentially biogenic, and that biogenic VOCs can be mapped to subsurface microbial metabolisms. By better revealing the relationship between subsurface biogeochemical processes and microbial dynamics, this work advances our ability to monitor and predict subsurface carbon turnover in Arctic soils.

anaerobic degradation↗
DOE OSTI2021

Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy

We report immense strides have been made in increasing the resolution of scanning probe microscopy. Noncontact atomic force microscopy (n-AFM) now offers one the ability to characterize and visualize single molecules with subatomic resolution. Specifically, nc-AFM with a carbon monoxide (CO) functionalized tip has the ability to discriminate functional groups (–C≡C–, –CH 2 , –C$=$O, …), although discriminating atomic species often remains as an ongoing challenge. Here, real-space pseudopotentials constructed within density functional theory are employed to accurately simulate nc-AFM images of molecules containing heteroatoms (S, I, and N) within dibenzothiophene (DBT), 2-iodotriphenylene (ITP), acridine (ACR) and ferrous phthalocyanine (FePc). It is found that S and I atoms can be easily identified from C based on their unique features. For N atoms, a use of tip functionalization is proposed to effectively discriminate them from C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Determining the twist angle of stacked MoS 2 layers using machine learning-assisted low-frequency interlayer Raman fingerprints

The investigation of twisted stacked few-layer MoS 2 has revealed novel electronic, optical, and vibrational properties over an extended period. For the successful integration of twisted stacked few-layer MoS 2 into a wide range of applications, it is crucial to employ a noninvasive, versatile technique for characterizing the layered architecture of these complex structures. Here, in this work, we introduce a machine learning-assisted low-frequency Raman spectroscopy method to characterize the twist angle of few-layer stacked MoS 2 samples. A feedforward neural network (FNN) is utilized to analyze the low-frequency breathing mode as a function of the twist angle. Moreover, using finite difference method (FDM) and density functional theory (DFT) calculations, we show that the low-frequency Raman spectra of MoS 2 are mainly influenced by the effect of the nearest and second nearest layers. A new improved linear chain model (TA-LCM) with taking the twist angle into the consideration is developed to understand the interlayer breathing modes of stacked few-layer MoS 2 . This approach can be extended to other 2D materials systems and provides an intelligent way to investigate naturally stacked and twisted interlayer interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Atmospheric solids analysis probe mass spectrometry for the rapid identification of pollens and semi-quantification of flavonoid fingerprints

From allergies to plant reproduction, pollens have important impacts on the health of human and plant populations, yet identification of pollen grains remains difficult and time-consuming. Low-volatility flavonoids generated from pollens cannot be easily characterized and quantified with current analytical techniques. Here we demonstrate the novel use of atmospheric solids analysis probe mass spectrometry (ASAP-MS) for the characterization of flavonoids in pollens. Flavonoid patterns were generated for pollens collected from different plant types (trees and bushes) in addition to bee pollens from distinct geographic regions. Standard flavonoids (kaempferol and rhamnazin) and those produced from pollens were compared and assessed with ASAP-MS using low-energy collision MS/MS. Results for a semi-quantitative method for assessing the amount of a flavonoid in pollens are also presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

Yoo, Soohaeng↗
DOE OSTI2013

High-resolution time-of-flight mass spectrometry fingerprinting of metabolites from cecum and distal colon contents of rats fed resistant starch

Time-of-flight mass spectrometry along with statistical analysis was utilized to study metabolic profiles among rats fed resistant starch (RS) diets. Fischer 344 rats were fed four starch diets consisting of 55 % (w/w, dbs) starch. A control starch diet consisting of corn starch was compared against three RS diets. The RS diets were high-amylose corn starch (HA7), HA7 chemically modified with octenyl succinic anhydride, and stearic-acid-complexed HA7 starch. A subgroup received antibiotic treatment to determine if perturbations in the gut microbiome were long lasting. A second subgroup was treated with azoxymethane (AOM), a carcinogen. At the end of the 8-week study, cecal and distal colon content samples were collected from the sacrificed rats. Metabolites were extracted from cecal and distal colon samples into acetonitrile. The extracts were then analyzed on an accurate-mass time-of-flight mass spectrometer to obtain their metabolic profile. The data were analyzed using partial least-squares discriminant analysis (PLS-DA). The PLS-DA analysis utilized a training set and verification set to classify samples within diet and treatment groups. PLS-DA could reliably differentiate the diet treatments for both cecal and distal colon samples. The PLS-DA analyses of the antibiotic and no antibiotic-treated subgroups were well classified for cecal samples and modestly separated for distal colon samples. PLS-DA analysis had limited success separating distal colon samples for rats given AOM from those not treated; the cecal samples from AOM had very poor classification. Mass spectrometry profiling coupled with PLS-DA can readily classify metabolite differences among rats given RS diets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fingerprinting groundwater salinity sources in the Gulf Coast Aquifer System, USA

Understanding groundwater salinity sources in the Gulf Coast Aquifer System (GCAS) is a critical issue due to depletion of fresh groundwater and concerns for potential seawater intrusion. The study objective was to assess sources of groundwater salinity in the GCAS using ∼1,400 chemical analyses and ∼90 isotopic analyses along nine well transects in the Texas Gulf Coast, USA. Salinity increases from northeast (median total dissolved solids (TDS) 340 mg/L) to southwest (median TDS 1,160 mg/L), which inversely correlates with the precipitation distribution pattern (1,370– 600 mm/yr, respectively). Molar Cl/Br ratios (median 540–600), depleted δ{sup 2}H and δ{sup 18}O (−24.7‰, −4.5‰) relative to seawater (Cl/Br ∼655 and δ{sup 2}H, δ{sup 18}O 0‰, 0‰, respectively), and elevated {sup 36}Cl/Cl ratios (∼100), suggest precipitation enriched with marine aerosols as the dominant salinity source. Mass balance estimates suggest that marine aerosols could adequately explain salt loading over the large expanse of the GCAS. Evapotranspiration enrichment to the southwest is supported by elevated chloride concentrations in soil profiles and higher δ{sup 18}O. Secondary salinity sources include dissolution of salt domes or upwelling brines from geopressured zones along growth faults, mainly near the coast in the northeast. The regional extent and large quantities of brackish water have the potential to support moderate-sized desalination plants in this location. These results have important implications for groundwater management, suggesting a current lack of regional seawater intrusion and a suitable source of relatively low TDS water for desalination.

58 GEOSCIENCES↗
DOE OSTI2011

Geochemical Fingerprinting of Coltan Ores by Machine Learning on Uneven Datasets

Two modern machine learning techniques, Linear Programming Boosting (LPBoost) and Support Vector Machines (SVMs), are introduced and applied to a geochemical dataset of niobium-tantalum ('coltan') ores from Central Africa to demonstrate how such information may be used to distinguish ore provenance, i.e., place of origin. The compositional data used include uni- and multivariate outliers and elemental distributions are not described by parametric frequency distribution functions. The 'soft margin' techniques of LPBoost and SVMs can be applied to such data. Optimization of their learning parameters results in an average accuracy of up to c. 92%, if spot measurements are assessed to estimate the provenance of ore samples originating from two geographically defined source areas. A parameterized performance measure, together with common methods for its optimization, was evaluated to account for the presence of uneven datasets. Optimization of the classification function threshold improves the performance, as class importance is shifted towards one of those classes. For this dataset, the average performance of the SVMs is significantly better compared to that of LPBoost.

42 ENGINEERING↗
DOE OSTI2019

Charge fingerprint in relation to mineralogical composition of Quaternary volcanic ash along a climatic gradient on Java Island, Indonesia

We studied the relationship between the mineralogical composition and surface charge properties of representative Quaternary volcanic ash soils, classified as Andosols, along an East-West sequence on Java Island in Indonesia. Most of the studied soils have a limited ability to retain cations under their forest or grass vegetation. The surface charge properties of these soils are mainly controlled by the relative amounts of nanocrystalline minerals, mainly allophane and to a lesser extent ferrihydrite, in addition to organic matter (especially Al- and Fe-humus complexes), crystalline Fe oxides, gibbsite, and layer silicates (e.g., halloysite, smectite, kaolinite). Based on the composition of their clay fraction, the studied soils can be grouped in two categories: (i) allophane-poor Andosols of East Java, which contain a considerable amount of either halloysite or a mixture of 2:1 and 1:1 layer silicates; and (ii) allophane-rich Andosols dominated either by kaolinitic clays, gibbsitic material or a mixture of 1:1 and 2:1 layer silicate clays, which are more prominent in West and also occur in Central Java. Differences between both groups are attributed mainly to more pronounced seasonality in East Java, with variations in parent ash composition, becoming more acidic from east to west, as subordinate factor. The more severely leaching environment in West Java results in a higher degree of desilication , which led to a higher point of zero net charge (PZNC) and pHo in the allophane-rich soils. The soils belonging to this group exhibit extreme variable charge characteristics, and a net ‘positive’ variable surface charge at soil pH.

Utami, S. R.↗
DOE OSTI2022

Isotope effects at the origin of life: Fingerprints of the Strecker synthesis

We report strecker synthesis creates α-amino acids from prebiotically plausible substrates (cyanide, ammonia, and aldehydes) and is widely hypothesized to be a key mechanism in the chemistry that led to life on Earth and on other planets. To better constrain the synthetic environments and precursors of abiotic α-amino acids, and to determine unique signatures of abiogenic amino acids, we measured the molecular-averaged and site-specific carbon and nitrogen isotope effects for the Strecker synthesis of alanine. The reaction steps of the Strecker synthesis can be divided into two groups: an initial series of reversible amination and nitrile-addition reactions (‘equilibration’) and a second series of irreversible hydrolysis reactions (‘hydrolysis’). The equilibration of cyanide, acetaldehyde, and ammonia with the intermediate, α-aminopropionitrile (α-APN), has a measured 55.1‰ equilibrium nitrogen isotope effect between the 15 N-rich amine nitrogen in α-aminopropionitrile and the 15 N-poor ammonia and a 20.0‰ equilibrium carbon isotope effect between the 13 C-poor C-2 site in α-aminopropionitrile and the 13 C-rich carbonyl carbon in acetaldehyde. The first irreversible hydrolysis step is inferred to have an up to 10‰ normal carbon fractionation (i.e., faster for 12 C, slower for 13 C) for the whole molecule, but it also has one or more side reactions that deplete the reactive α-APN reservoir by up to 15‰. The second hydrolysis step has a 15.4‰ normal kinetic isotope effect on the amide (C-1) site of alaninamide, which becomes the carboxyl site of alanine. Other α-amino acids will likely experience similar nitrogen isotope fractionations between ammonia and their amine sites, and similar carbon isotope fractionations between the carbonyl carbon in reactant aldehydes or ketones and the intermediate α-aminonitrile, and between cyanide and the carboxyl site. Therefore, these isotope effects allow us to predict the carbon and nitrogen isotopic contents and intramolecular structures of α-amino acids formed by Strecker synthesis based on their substrates’ isotopic compositions, or to infer the isotopic compositions of substrates from which amino acids formed, for example in the case of the amino-acid-rich carbonaceous chondrites. The site-specific C and N isotopic compositions of amino acids formed by Strecker chemistry contrast with those typical of terrestrial biosynthetic amino acids, so these data also provide a means of discriminating between biogenic and abiogenic α-amino acids.

58 GEOSCIENCES↗
DOE OSTI2019

Detecting control system misbehavior by fingerprinting programmable logic controller functionality

In recent years, attacks such as the Stuxnet malware have demonstrated that cyberattacks against control systems cause extensive damage. These attacks can result in physical damage to the networked systems under their control. In this paper, we discuss our approach for detecting such attacks by distinguishing between programs running on a programmable logic controller (PLC) without having to monitor communications. Using power signatures generated by an attached, high-frequency power measurement device, we can identify what a PLC is doing and when an attack may have altered what the PLC should be doing. To accomplish this, we generated labeled data for testing our methods and applied feature engineering techniques and machine learning models. The results of this research demonstrate that Random Forests and Convolutional Neural Networks classify programs with up to 98% accuracy for major program differences and 84% accuracy for minor differences. Our results can be used for both online and offline applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Electromagnetic fingerprints of the Little Bang

Measurements of thermal photons emitted from the rapidly expanding hot and dense medium (”Little Bang”) formed in ultra-relativistic heavy-ion collisions, and their current theoretical interpretation, are reviewed here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗