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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

ICE CHEMISTRY ON OUTER SOLAR SYSTEM BODIES: ELECTRON RADIOLYSIS OF N{sub 2}-, CH{sub 4}-, AND CO-CONTAINING ICES

Radiation processing of the surface ices of outer Solar System bodies may be an important process for the production of complex chemical species. The refractory materials resulting from radiation processing of known ices are thought to impart to them a red or brown color, as perceived in the visible spectral region. In this work, we analyzed the refractory materials produced from the 1.2-keV electron bombardment of low-temperature N{sub 2}-, CH{sub 4}-, and CO-containing ices (100:1:1), which simulates the radiation from the secondary electrons produced by cosmic ray bombardment of the surface ices of Pluto. Despite starting with extremely simple ices dominated by N{sub 2}, electron irradiation processing results in the production of refractory material with complex oxygen- and nitrogen-bearing organic molecules. These refractory materials were studied at room temperature using multiple analytical techniques including Fourier-transform infrared spectroscopy, X-ray absorption near-edge structure (XANES) spectroscopy, and gas chromatography coupled with mass spectrometry (GC-MS). Infrared spectra of the refractory material suggest the presence of alcohols, carboxylic acids, ketones, aldehydes, amines, and nitriles. XANES spectra of the material indicate the presence of carboxyl groups, amides, urea, and nitriles, and are thus consistent with the IR data. Atomic abundance ratios for the bulk composition of these residues from XANES analysis show that the organic residues are extremely N-rich, having ratios of N/C ∼ 0.9 and O/C ∼ 0.2. Finally, GC-MS data reveal that the residues contain urea as well as numerous carboxylic acids, some of which are of interest for prebiotic and biological chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

ISOTOPIC ANOMALIES IN PRIMITIVE SOLAR SYSTEM MATTER: SPIN-STATE-DEPENDENT FRACTIONATION OF NITROGEN AND DEUTERIUM IN INTERSTELLAR CLOUDS

Organic material found in meteorites and interplanetary dust particles is enriched in D and {sup 15}N. This is consistent with the idea that the functional groups carrying these isotopic anomalies, nitriles and amines, were formed by ion-molecule chemistry in the protosolar nebula. Theoretical models of interstellar fractionation at low temperatures predict large enrichments in both D and {sup 15}N and can account for the largest isotopic enrichments measured in carbonaceous meteorites. However, more recent measurements have shown that, in some primitive samples, a large {sup 15}N enrichment does not correlate with one in D, and that some D-enriched primitive material displays little, if any, {sup 15}N enrichment. By considering the spin-state dependence in ion-molecule reactions involving the ortho and para forms of H{sub 2}, we show that ammonia and related molecules can exhibit such a wide range of fractionation for both {sup 15}N and D in dense cloud cores. We also show that while the nitriles, HCN and HNC, contain the greatest {sup 15}N enrichment, this is not expected to correlate with extreme D enrichment. These calculations therefore support the view that solar system {sup 15}N and D isotopic anomalies have an interstellar heritage. We also compare our results to existing astronomical observations and briefly discuss future tests of this model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Targeted curation of the gut microbial gene content modulating human cardiovascular disease

Despite the promise of the gut microbiome to predict human health, few studies expose the molecular-scale processes underpinning such forecasts. We mined over 200,000 gut-derived genomes from cultivated and uncultivated microbial lineages to inventory the gut microorganisms and their gene content that control trimethylamine-induced cardiovascular disease. We assigned an atherosclerotic profile to the 6,341 microbial genomes that encoded metabolisms associated with heart disease, creating the Methylated Amine Gene Inventory of Catabolism database (MAGICdb). From microbiome gene expression data sets, we demonstrate that MAGICdb enhanced the recovery of disease-relevant genes and identified the most active microorganisms, unveiling future therapeutic targets. From the feces of healthy and diseased subjects, we show that MAGICdb predicted cardiovascular disease status as effectively as traditional lipid blood tests. This functional microbiome catalog is a public, exploitable resource, designed to enable a new era of microbiota-based therapeutics and diagnostics

metatranscriptomics↗
DOE OSTI2015

Synthesis and structure of a 2D → 3D framework with coexistence of hydrogen bonds and polythreading character

The title complex, ([Co(BPPA)(5-OH-bdc)] · (H{sub 2}O)){sub n} was prepared under hydrothermal conditions based on two ligands, namely, bis(4-(pyridin-4-yl)phenyl)amine (BPPA) and 5-hydroxyisophthalic acid (5-OH-H{sub 2}bdc). 5-OH-bdc{sup 2–} anions coordinated to Co atoms to give layers in crystal. BPPA ligands coordinate to Co atoms and thread into the adjacent layers. There are hydrogen bonds between adjacent layers, giving rise to a 2D → 3D framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Synthesis and crystal structures of inclusion compounds of 2,2'-dithiosalicylic acid and triethylamine/tripropylamine

Herein we reported two new inclusion compounds of 2,2'-dithiosalicylic acid (C{sub 14}H{sub 10}O{sub 4}S{sub 2}, DTSA) and triethylamine and tripropylamine, [C{sub 14}H{sub 8}O{sub 4}S{sub 2}{sup 2-} · [N{sup +}(C{sub 2}H{sub 5}){sub 3}]{sub 2} · H{sub 2}O] (1) and [C{sub 14}H{sub 10}O{sub 4}S{sub 2} · C{sub 14}H{sub 8}O{sub 4}S{sub 2}{sup 2-} · [N{sup +}(C{sub 3}H{sub 7}){sub 3}]{sub 2}] (2). Compound 1: triclinic P1̄, a = 8.2159(2), b = 12.5724(3), c = 14.9203(3) Å, α = 97.0390(10), β = 101.4310(10)°, γ = 101.3370(10)°, V = 1460.06(6) Å{sup 3}, Z = 2, R{sub 1} = 0.0526, wR{sub 2} = 0.1495; Compound 2: monoclinic P2{sub 1}/c, a = 20.5178(13), b = 15.3623(8), c = 15.5529(9) Å, β = 102.036(3)°, V = 4794.5(5) Å{sup 3}, Z = 4, R{sub 1} = 0.0533, wR{sub 2} = 0.1252. In these two crystal structures, DTSA utilizes conventional O–H···O hydrogen bonds to link to generate varied host lattices, in which the central N atoms of the guest amine molecules accept the protons of DTSA to form the corresponding cations to act as the couterions to develop the stable crystal structures. Noticeably, except Van der Waals forces usually existing between the host and guest molecules, the central N atoms of the guests of the two compounds can construct strong N–H…O hydrogen bonds with the related host molecules, which further enforce the host-guest interactions to help form the final inclusion compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Hydrothermal Synthesis and Characterization of a New Strandberg-type Diphosphopentamolybdate (C{sub 6}N{sub 3}H{sub 18}){sub 2}[P{sub 2}Mo{sub 5}O{sub 23}] · 6H{sub 2}O

An inorganic-organic hybrid material formulated as (C{sub 6}N{sub 3}H{sub 18}){sub 2}[P{sub 2}Mo{sub 5}O{sub 23}] · 6H{sub 2}O, has been hydrothermally synthesized and characterized by single crystal X-ray diffraction technique, IR spectrum, thermogravimetric analysis and UV-visible spectroscopy. The structure consists of diphosphopentamolybdate Strandberg type polyoxoanions [P{sub 2}Mo{sub 5}O{sub 23}]{sup 6–}, protonated 1-(2-aminoethyl)piperazine cations and six crystallization water molecules. These anions are connected with the organic amine through hydrogen bonding interactions between the hydrogen atoms of the organic molecules and the oxygen atoms of the polyoxoanion and water molecules which generate a three-dimensional network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Understanding Nitrogen Fixation

The purpose of our program is to explore fundamental chemistry relevant to the discovery of energy efficient methods for the conversion of atmospheric nitrogen (N 2 ) into more value-added nitrogen-containing organic molecules. Such transformations are key for domestic energy security and the reduction of fossil fuel dependencies. With DOE support, we have synthesized families of zirconium and hafnium dinitrogen complexes with elongated and activated N-N bonds that exhibit rich N 2 functionalization chemistry. Having elucidated new methods for N-H bond formation from dihydrogen, C-H bonds and Broensted acids, we have since turned our attention to N-C bond construction. These reactions are particularly important for the synthesis of amines, heterocycles and hydrazines with a range of applications in the fine and commodity chemicals industries and as fuels. One recent highlight was the discovery of a new N 2 cleavage reaction upon addition of carbon monoxide which resulted in the synthesis of an important fertilizer, oxamide, from the diatomics with the two strongest bonds in chemistry.

03 NATURAL GAS↗
DOE OSTI2017

Final Techno-Economic Analysis of 550 MWe Supercritical PC Power Plant CO 2 Capture with Linde-BASF Advanced PCC Technology

This topical report presents the techno-economic evaluation of a 550 MWe supercritical pulverized coal (PC) power plant utilizing Illinois No. 6 coal as fuel, integrated with 1) a previously presented (for a subcritical PC plant) Linde-BASF post-combustion CO 2 capture (PCC) plant incorporating BASF’s OASE® blue aqueous amine-based solvent (LB1) [Ref. 6] and 2) a new Linde-BASF PCC plant incorporating the same BASF OASE® blue solvent that features an advanced stripper interstage heater design (SIH) to optimize heat recovery in the PCC process. The process simulation and modeling for this report is performed using Aspen Plus V8.8. Technical information from the PCC plant is determined using BASF’s proprietary thermodynamic and process simulation models. The simulations developed and resulting cost estimates are first validated by reproducing the results of DOE/NETL Case 12 representing a 550 MWe supercritical PC-fired power plant with PCC incorporating a monoethanolamine (MEA) solvent as used in the DOE/NETL Case 12 reference [Ref. 2]. The results of the techno-economic assessment are shown comparing two specific options utilizing the BASF OASE® blue solvent technology (LB1 and SIH) to the DOE/NETL Case 12 reference. The results are shown comparing the energy demand for PCC, the incremental fuel requirement, and the net higher heating value (HHV) efficiency of the PC power plant integrated with the PCC plant. A comparison of the capital costs for each PCC plant configuration corresponding to a net 550 MWe power generation is also presented. Lastly, a cost of electricity (COE) and cost of CO 2 captured assessment is shown illustrating the substantial cost reductions achieved with the Linde-BASF PCC plant utilizing the advanced SIH configuration in combination with BASF’s OASE® blue solvent technology as compared to the DOE/NETL Case 12 reference. The key factors contributing to the reduction of COE and the cost of CO 2 captured, along with quantification of the magnitude of the reductions achieved by each of these factors, are also discussed. Additionally, a high-level techno-economic analysis of one more highly advanced Linde-BASF PCC configuration case (LB1-CREB) is also presented to demonstrate the significant impact of innovative PCC plant process design improvements on further reducing COE and cost of CO 2 captured for overall plant cost and performance comparison purposes. Overall, the net efficiency of the integrated 550 MWe supercritical PC power plant with CO 2 capture is increased from 28.4% with the DOE/NETL Case 12 reference to 30.9% with the Linde-BASF PCC plant previously presented utilizing the BASF OASE® blue solvent [Ref. 6], and is further increased to 31.4% using Linde-BASF PCC plant with BASF OASE® blue solvent and an advanced SIH configuration. The Linde-BASF PCC plant incorporating the BASF OASE® blue solvent also results in significantly lower overall capital costs, thereby reducing the COE and cost of CO 2 captured from $147.25/MWh and $56.49/MT CO 2 , respectively, for the reference DOE/NETL Case 12 plant, to $128.49/MWh and $41.85/MT CO 2 for process case LB1, respectively, and $126.65/MWh and $40.66/MT CO 2 for process case SIH, respectively. With additional innovative Linde-BASF PCC process configuration improvements, the COE and cost of CO2 captured can be further reduced to $125.51/MWh and $39.90/MT CO 2 for LB1-CREB. Most notably, the Linde-BASF process options presented here have already demonstrated the potential to lower the cost of CO2 captured below the DOE target of $40/MT CO 2 at the 550 MWe scale for second generation PCC technologies.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Bench scale development of a hybrid membrane-absorption CO 2 capture process (Final Report)

This final technical report describes work conducted for the Department of Energy (DOE) on the development of a bench-scale hybrid membrane-absorption carbon dioxide (CO 2 ) capture system for coal-fired power plant applications (Cooperative Agreement number DE-FE0013118). The work was conducted by Membrane Technology and Research, Inc. (MTR) with major support from the University of Texas at Austin (UT Austin) from April 1, 2013 through September 30, 2018. The overall goal of this project was to evaluate two variations of a hybrid membrane-absorption capture system combining the MTR air-swept PolarisTM membrane technology, which enriches flue gas to ~20% CO 2 , with UT Austin’s absorption-based advanced flash stripper (AFS) using piperazine (PZ), to determine the superior hybrid variant and to assess the potential of hybrid capture systems to achieve a lower cost-of-capture, compared to NETL’s reference amine-based capture plant. This project included the evaluation, development and testing of a hybrid membrane-absorption CO 2 capture system for coal-fired power plant applications using the MTR high-gas-flow, low-pressure-drop membrane contactor. The ability of the membrane contactor to enrich coal-fired flue gas from its normal content of ~13% CO 2 into a smaller volume of gas containing 20-25% CO 2 – with minimal energy input – could reduce the cost of the final concentration process, regardless of whether it is absorption, adsorption, cryogenic, or membrane-based. In this project, we are evaluating the feasibility of a hybrid system combining the MTR sweep membrane technology with the UT Austin piperazine-based advanced flash stripper (PZAS) capture system.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2018

High summertime aerosol organic functional group concentrations from marine and seabird sources at Ross Island, Antarctica, during AWARE

Observations of the organic components of the natural aerosol are scarce in Antarctica, which limits our understanding of natural aerosols and their connection to seasonal and spatial patterns of cloud albedo in the region. From November 2015 to December 2016, the ARM West Antarctic Radiation Experiment (AWARE) measured submicron aerosol properties near McMurdo Station at the southern tip of Ross Island. Submicron organic mass (OM), particle number, and cloud condensation nuclei concentrations were higher in summer than other seasons. The measurements included a range of compositions and concentrations that likely reflected both local anthropogenic emissions and natural background sources. We isolated the natural organic components by separating a natural factor and a local combustion factor. The natural OM was 150 times higher in summer than in winter. The local anthropogenic emissions were not hygroscopic and had little contribution to the CCN concentrations. Natural sources that included marine sea spray and seabird emissions contributed 56 % OM in summer but only 3 % in winter. The natural OM had high hydroxyl group fraction (55 %), 6 % alkane, and 6 % amine group mass, consistent with marine organic composition. In addition, the Fourier transform infrared (FTIR) spectra showed the natural sources of organic aerosol were characterized by amide group absorption, which may be from seabird populations. Carboxylic acid group contributions were high in summer and associated with natural sources, likely forming by secondary reactions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1989

Luminescence and ESR studies of relationships between O(-)-centres and structural iron in natural and synthetically hydrated kaolinites

Luminescence, induced by dehydration and by wetting with hydrazine and unsymmetrically substituted hydrazine, and related ESR spectra have been observed from several kaolinites, synthetically hydrated kaolinites, and metahalloysites. The amine-wetting luminescence results suggest that intercalation, not a chemiluminescence reaction, is the luminescence trigger. Correlation between hydration-induced luminescence and g = 2 ESR signals associated with O(-)-centres in several natural halloysites, and concurrent diminution of the intensity of both these signal types as a function of aging in two 8.4 angstroms synthetically hydrated, kaolinites, confirm a previously-reported relationship between the luminescence induced by dehydration and in the presence of O(-)-centres (holes, i.e., electron vacancies) in the tetrahedral sheet. Furthermore, the ESR spectra of the 8.4 angstroms hydrate showed a concurrent change in the line shape of the g = 4 signal from a shape usually associated with structural Fe in an ordered kaolinite, to a simpler one typically observed in more disordered kaolinite, halloysite, and montmorillonite. Either structural Fe centres and the O(-)-centres interact, or both are subject to factors previously associated with degree of order. The results question the long-term stability of the 8.4 angstroms hydrate, although XRD does not indicate interlayer collapse over this period. Complex inter-relationships are shown between intercalation, stored energy, structural Fe, and the degree of hydration which may be reflected in catalytic as well as spectroscopic properties of the clays.

NASA Center ARC↗
NASA NTRS1987

Metabolism of proteinoid microspheres

The literature of metabolism in proteinoids and proteinoid microspheres is reviewed and criticized from a biochemical and experimental point of view. Closely related literature is also reviewed in order to understand the function of proteinoids and proteinoid microspheres. Proteinoids or proteinoid microspheres have many activities. Esterolyis, decarboxylation, amination, deamination, and oxidoreduction are catabolic enzyme activities. The formation of ATP, peptides or oligonucleotides is synthetic enzyme activities. Additional activities are hormonal and inhibitory. Selective formation of peptides is an activity of nucleoproteinoid microspheres; these are a model for ribosomes. Mechanisms of peptide and oligonucleotide syntheses from amino acids and nucleotide triphosphate by proteinoid microspheres are tentatively proposed as an integrative consequence of reviewing the literature.

Non-NASA Center↗
NASA NTRS1987

Metabolism of proteinoid microspheres

The literature of metabolism in proteinoids and proteinoid microspheres is reviewed and criticized from a biochemical and experimental point of view. Closely related literature is also reviewed in order to understand the function of proteinoids and proteinoid microspheres. Proteinoids or proteinoid microspheres have many activities. Esterolysis, decarboxylation, amination, deamination, and oxidoreduction are catabolic enzyme activities. The formation of ATP, peptides or oligonucleotides is synthetic enzyme activities. Additional activities are hormonal and inhibitory. Selective formation of peptides is an activity of nucleoproteinoid microspheres; these are a model for ribosomes. Mechanisms of peptide and oligonucleotide syntheses from amino acids and nucleotide triphosphate by proteinoid microspheres are tentatively proposed as an integrative consequence of reviewing the literature.

Non-NASA Center↗
DOE OSTI2011

Synthesis, characterization and application of alkanolamidines and alkanolguanidines in CO(2) capture

Global carbon dioxide (CO2) emission to the atmosphere is partly responsible for climate change. In order to mitigate these environmental effects CO2 capture and storage is required. Solvents currently used for this application are the energy intensive aqueous amines. Here we present the synthesis, characterization and CO2 uptake of new advanced solvents called alkanolamidines and alkanolguanidines otherwise known as CO2-binding organic Liquids (CO2BOLs). These solvents have been designed to have decreased vapor pressure and low viscosity in order to increase the CO2 uptake capacity while minimizing evaporative losses. Alkanolamidines were synthesized in 1-3 steps from commercially available materials. These compounds bind CO2 chemically via the alcohol moiety forming zwitterionic alkylcarbonates. The alkanolamidines can be regenerated thermally by heating the alkylcarbonate to 75 °C. CO2 binding capacities up to 10 wt% were achieved using these compounds. These compounds have the potential to be energy efficient CO2 capture solvents.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Decomposition Pathways of Tetraalkylammonium Hydroxides: Experimental and DFT Studies and Their Implications for Alkaline Exchange Fuel Cell Membranes

The mechanism of the thermal decomposition of a series of alkyl trimethyl ammonium hydroxides ([RMe{sub 3}N][OH], R = Et, n-Pr, i-Bu, PhCH{sub 2}, Me{sub 3}CCH{sub 2}) was studied using TGA, evolved gas analysis and NMR spectroscopy due to the importance of these and related ions in anion exchange fuel cell membranes. Isotopic labeling with deuterium showed that deprotonation of the methyl groups of the ammonium ions by deuteroxide establishes a rapid equilibrium between the tetraalkyl ammonium ions and the nitrogen ylide species and water that scrambles the deuterium with the proton on the methyl groups. The products of the thermal decomposition when R = Et, n-Pr, i-Bu are predominately olefins arising from Hoffmann elimination, while the neopentyl substituted ammonium ion gives only neopentyl trimethyl amine and methanol, the products of S{sub N}2 attack of hydroxide on the methyl groups. DFT studies of these reactions confirm the relative activation barriers that are observed in the experimental decomposition studies.

08 HYDROGEN↗
DOE OSTI2011

The effect of the distance between acidic site and basic site immobilized on mesoporous solid on the activity in catalyzing aldol condensation

Acid-base bifunctional heterogeneous catalysts containing carboxylic and amine groups, which were immobilized at defined distance from one another on the mesoporous solid were synthesized by immobilizing lysine onto carboxyl-SBA-15. The obtained materials were characterized by X-ray diffraction (XRD), N{sub 2} adsorption, Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), scanning electron micrographs (SEM), transmission electron micrographs (TEM), elemental analysis, and back titration. Proximal-C-A-SBA-15 with a proximal acid-base distance was more active than maximum-C-A-SBA-15 with a maximum acid-base distance in aldol condensation reaction between acetone and various aldehydes. It appears that the distance between acidic site and basic site immobilized on mesoporous solid should be an essential factor for catalysis optimization. -- Graphical abstract: Proximal-C-A-SBA-15 with a proximal acid-base distance and maximum-C-A-SBA-15 with a maximum acid-base distance were synthesized by immobilizing lysine onto carboxyl-SBA-15. Display Omitted Research highlights: {yields} Proximal-C-A-SBA-15 with a proximal acid-base distance. {yields} Maximum-C-A-SBA-15 with a maximum acid-base distance. {yields} Compared to maximum-C-A-SBA-15, proximal-C-A-SBA-15 was more active toward aldol condensation reaction between acetone and various aldehydes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗