Search NASA⌕ Search

SEARCH · Search NASA

Results for “Effects”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Abstract We report the single crystal XRD and MicroED structure, magnetic susceptibility, and EPR data of a series of CaMn 3 IV O 4 and YMn 3 IV O 4 complexes as structural and spectroscopic models of the cuboidal subunit of the oxygen‐evolving complex (OEC). The effect of changes in heterometal identity, cluster geometry, and bridging oxo protonation on the spin‐state structure was investigated. In contrast to previous computational models, we show that the spin ground state of CaMn 3 IV O 4 complexes and variants with protonated oxo moieties need not be S =9/2. Desymmetrization of the pseudo ‐ C 3 ‐symmetric Ca(Y)Mn 3 IV O 4 core leads to a lower S =5/2 spin ground state. The magnitude of the magnetic exchange coupling is attenuated upon oxo protonation, and an S =3/2 spin ground state is observed in CaMn 3 IV O 3 (OH). Our studies complement the observation that the interconversion between the low‐spin and high‐spin forms of the S 2 state is pH‐dependent, suggesting that the (de)protonation of bridging or terminal oxygen atoms in the OEC may be connected to spin‐state changes.

Lee, Heui Beom↗
DOE OSTI2021

Phenotypic effects of changes in the FTVTxK region of an Arabidopsis secondary wall cellulose synthase compared with results from analogous mutations in other isoforms

Abstract Understanding protein structure and function relationships in cellulose synthase (CesA), including divergent isomers, is an important goal. Here, we report results from mutant complementation assays that tested the ability of sequence variants of AtCesA7, a secondary wall CesA of Arabidopsis thaliana , to rescue the collapsed vessels, short stems, and low cellulose content of the irx3‐1 AtCesA7 null mutant. We tested a catalytic null mutation and seven missense or small domain changes in and near the AtCesA7 FTVTSK motif, which lies near the catalytic domain and may, analogously to bacterial CesA, exist within a substrate “gating loop.” A low‐to‐high gradient of rescue occurred, and even inactive AtCesA7 had a small positive effect on stem cellulose content but not stem elongation. Overall, secondary wall cellulose content and stem length were moderately correlated, but the results were consistent with threshold amounts of cellulose supporting particular developmental processes. Vibrational sum frequency generation microscopy allowed tissue‐specific analysis of cellulose content in stem xylem and interfascicular fibers, revealing subtle differences between selected genotypes that correlated with the extent of rescue of the collapsing xylem phenotype. Similar tests on PpCesA5 from the moss Physcomitrium (formerly Physcomitrella ) patens helped us to synergize the AtCesA7 results with prior results on AtCesA1 and PpCesA5. The cumulative results show that the FTVTxK region is important for the function of an angiosperm secondary wall CesA as well as widely divergent primary wall CesAs, while differences in complementation results between isomers may reflect functional differences that can be explored in further work.

Burris, Jason N.↗
DOE OSTI2022

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Theoretical and Physical Chemistry > Spectroscopy

Chemistry↗
DOE OSTI2024

Effects of particle size and AQDS on the flow of electron equivalents between magnetite and aqueous Fe2+

Magnetite can occur naturally in nano- to micro-size regimes and widely coexists with aqueous Fe2+ (Fe2+ (aq)) in natural environments. However, the effects of magnetite particle size on its interaction with Fe2+ (aq) in anoxic subsurface environments, particularly with redox-active organics, remain unclear. In this study, the interactions of Fe2+ (aq) with magnetite particles of 12 nm versus 109 nm (Mag-12 vs. Mag-109), with/without anthraquinone- 2,6-disulfonate (AQDS), were studied based on equilibrium Fe2+ (aq) concentrations, kinetics of AQDS reduction, and structural versus surface-localized Fe(II)/Fe(III) ratios (xstru and xsurf) of magnetite. In the absence of AQDS, Mag-12 tends to release Fe2+ (aq) at pH 7 but sorb Fe2+ (aq) at pH 8, while Fe2+ (aq) uptake by Mag-109 is observed at both pH 7 and 8. The amounts of Fe2+ (aq) adsorbed per unit area of Mag-109 is higher than that of Mag-12, due to the higher electron-accepting capacity of Mag-109 that facilitates interfacial electron transfer (IET) from surfaceassociated Fe(II) to structural Fe(III). The increases of xstru and xsurf in Mag-109 after reaction with Fe2+ (aq) at pH 7 and 8 suggest Fe2+ (aq) incorporation or electron injection into the structure of Mag-109. The presence of AQDS promotes Fe2+ (aq) uptake by both Mag-12 and Mag-109. However, AQDS reduction by Fe2+-amended Mag-12 results in the decrease of xstru and inhibits Fe2+ (aq) incorporation or electron injection into the structure. On the contrary, the increase of xstru observed in Fe2+-amended Mag-109 after reaction with AQDS suggests that Fe2+ (aq) incorporation or electron injection into the surface structure and then consequently into the interiors is more favorable for magnetite with larger particle sizes. The different flow directions of electron equivalents across the solid-solution interfaces can be attributed to the relatively higher electron-accepting capacity, i.e. redox potential, of Mag-109 than Mag-12; larger particle sizes facilitate IET from surface-associated Fe(II) to structural Fe(III) and promotes further Fe2+ (aq) uptake, culminating in the pronounced changes of redox potentials in magnetitebearing solutions. The results demonstrate that particle size and redox-active organics are important factors to affect reductive activity of Fe2+-magnetite system in redox-oscillating environments.

Peng, Huan↗
DOE OSTI2021

Effect of Interleukin-7 on Radiation-Induced Lymphopenia and Its Antitumor Effects in a Mouse Model

Local ionizing radiation (IR) can lead to systemic lymphocyte depletion, which is associated with poor survival outcomes in patients with cancer. Interleukin-7 (IL-7) plays an important role in lymphocyte homeostasis; however, its role in alleviating radiation-induced lymphopenia remains unclear. Hence, we established a radiation-induced lymphopenia animal model and evaluated the effect of exogenous IL-7 administration.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Effect of secondary gas-phase reactions (SGR) in pyrolysis of carbon feedstocks for anisotropic carbon materials production – 2: Effects of SGR on tars produced from varying ranks of coal

Herein, this work explores the extent to which secondary gas-phase reactions (SGR) in pyrolysis can be used to modify coal tar chemistries from coals of different ranks in favor of improved anisotropy formation in their respective pitches. Pyrolysis was performed on four different coals of varying bituminous rank (Utah Sufco, Wyoming PRB Black Thunder, Illinois #6, and West Virginia Flying Eagle), with SGR temperatures ranging from 800 to 900° C and nominal SGR gas-phase residence times from 1 to 2.5 s. The oxygen content, aliphatic content, and molecular weight distributions of the coal tar samples were measured to indicate the changes with increasing levels of SGR, and microscopy was also used to measure changes in anisotropy formation in the resulting pitch samples. Generally, for all coals tested, increased levels of pyrolysis SGR led to decreased oxygen and aliphatic content, increased molecular weight sizes, and improved anisotropy formation. However, it was clear that the extent of these property changes depended on the chemistry and rank of the starting coal feedstock. Despite the relatively high rank of the Illinois #6 coal, its respective pitch samples performed poorly in improving anisotropy formation, due to its high sulfur content. The PRB, Sufco, and Flying Eagle coals performed better in their anisotropy formation than Illinois #6, depending on their respective coal ranks. Statistical analysis (analysis of variance, ANOVA) performed on the sample characterization data also suggests that SGR temperature is consistently the most dominant and significant effect on the resulting coal products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Effects of composition and canister centerline cooling on microstructure, phase distribution, and chemical durability of dehalogenated iron phosphate waste forms

This paper discusses the effects of composition and canister centerline cooling (CCC) on the microstructures, phase distribution, and chemical durability of dehalogenated iron phosphate waste forms starting from chloride-based salt simulants including KCl (Simple-1), NdCl3 (Simple-2), SrCl2 (Simple-3), LaCl3 (Simple-4), LiCl (Simple-5), CsCl (Simple-6), as well as a complex simulant containing LiCl, KCl, NaCl, CsI, SrCl2, CeCl3, and NdCl3 called ERV2. The simulants represent salt constituents present in salt wastes from electrorefiners used for electrochemical reprocessing. These salts are reacted with ammonium dihydrogen phosphate (ADP) resulting in a NH4Cl (dechlorination) byproduct that is captured and phosphate product containing oxides of the salt cations. This product is further stabilized using Fe2O3 through vitrification at higher temperatures. The results presented herein describe the properties of CCC-treated materials following dechlorination and vitrification including phase identification and quantification, elemental distributions, and chemical durabilities. The chemical durability in the CCC-cooled samples are lower durability than quenched materials for the ERV2 samples. The phases formed upon CCC cooling are very complex compositionally and microstructurally.

iron phosphate glass, iron phosphate waste forms, ↗
DOE OSTI2020

Effect of overcharge on Li(Ni 0.5 Mn 0.3 Co 0.2 )O 2 /Graphite cells–effect of binder

Cells based on NMC/graphite, containing styrene-butadiene rubber/carboxymethylcellulose binder in the anodes and pVdF latex/carboxymethykellulose in the cathodes, were systematically overcharged to 100, 120, 140, 160, 180, 250% and 270% state-of-charge. The impact of the binder was characterized by elemental analysis, SEM, and HPLC. These results were compared to similar cells just using the poly (vinylidene difluoride) binder. Not only did the binder impact the rate of transition metal transport from the cathode to the anode, it also had a marked effect on the microstructure and composition of the materials on the anode surface.

25 ENERGY STORAGE↗
DOE OSTI2022

Quantifying the effect of CO 2 gasification on pulverized coal char oxy-fuel combustion

Previous research has provided strong evidence that CO 2 and H 2 O gasification reactions can provide non-negligible contributions to the consumption rates of pulverized coal (pc) char during combustion, particularly in oxy-fuel environments. Fully quantifying the contribution of these gasification reactions has proven to be difficult, due to the dearth of knowledge of gasification rates at the elevated particle temperatures associated with typical pc char combustion processes, as well as the complex interaction of oxidation and gasification reactions. Gasification reactions tend to become more important at higher char particle temperatures (because of their high activation energy) and they tend to reduce pc oxidation due to their endothermicity (i.e. cooling effect). The work reported here attempts to quantify the influence of the gasification reaction of CO 2 in a rigorous manner by combining experimental measurements of the particle temperatures and consumption rates of size-classified pc char particles in tailored oxy-fuel environments with simulations from a detailed reacting porous particle model. The results demonstrate that a specific gasification reaction rate relative to the oxidation rate (within an accuracy of approximately +/- 20% of the pre-exponential value), is consistent with the experimentally measured char particle temperatures and burnout rates in oxy-fuel combustion environments. Conversely, the results also show, in agreement with past calculations, that it is extremely difficult to construct a set of kinetics that does not substantially overpredict particle temperature increase in strongly oxygen-enriched N2 environments. This latter result is believed to result from deficiencies in standard oxidation mechanisms that fail to account for falloff in char oxidation rates at high temperatures.

42 ENGINEERING↗
DOE OSTI2021

High-speed synchrotron X-ray imaging of directed energy deposition of titanium: effects of processing parameters on the formation of entrapped-gas pores

Laser based directed energy deposition (DED) is a competitive method for repairing and remanufacturing metallic parts used in numerous industries including aerospace and biomedical. However, the numerous dynamic phenomena associated with the DED process often result in defects such as entrapped-gas pores, lack of fusion, and undesirable anisotropic properties. The entrapped-gas pore, being one of the most common issues, not only influences melt-pool dynamics but also reduces the fabrication quality and mechanical properties of parts fabricated by the DED process. To reduce and further understand this issue, the real-time observation of the pore formation process needs to be studied first. To directly observe the phenomena in the melt pool, high-speed techniques are needed because rapid solidification leads to rapid pore formation and movement. In-situ high-speed X-ray has been proven to be an effective method in investigating the melt pool dynamics and pore formation mechanisms in the laser powder bed fusion process, in which the fabrication process is quite different from that in DED. Here, the high-speed X-ray method is extended to study the formation of entrapped-gas pores. The real-time formation and quantitative analysis of pores under each set of processing parameters (particle velocity, laser power, and spot welding dwelling time of stationary laser) in the DED process are investigated. We found that the DED with a higher particle velocity (3.19 m/s) produced a smaller average pore size of 27.8 µm and a lower pore area fraction of 0.52%. The DED under lower laser power (156 W) generated a smaller average pore size of 20.3 µm and a lower pore area fraction of 1.94%. The shorter dwelling time (10 ms) benefited the decrease of both average pore size and pore area fraction.

Defect↗
DOE OSTI2021

Effect of Temperature on the Pilot-Scale Catalytic Pyrolysis of Loblolly Pine

A pilot-scale biomass catalytic pyrolysis unit with a nominal throughput of one tonne of biomass per day (1TPD) has been in operation since 2013 to investigate the process parameters that have the largest influence on biocrude yield, oxygen content, and chemical composition. A parametric study was conducted to investigate the effect of pyrolysis temperature, ranging from 433 to 581 °C, on biocrude yield and quality. A locally sourced loblolly pine feedstock and a commercially available, spray dried, nonzeolitic γ-Al 2 O 3 catalyst were used in individual experiments conducted at each pyrolysis temperature to achieve a minimum of 4 h of steady-state continuous operation. Typically, 600–800 kg of biomass was fed over a 12-h period, with one experiment extended to almost 29 h (1144-kg biomass fed) and one experiment interrupted by a process upset after just 7 h (411-kg biomass fed). Comprehensive analysis of collected gas, liquid, and solid products were used to calculate carbon balances (77% to 107%) for each experiment. The biocrude yield ranged from 12 to 18 wt % C and, in general, decreased with increasing pyrolysis temperature. The average steady-state biocrude yield as a function of temperature translated to a biocrude production rate between 40 and 50 gallons per dry ton. The biocrude oxygen content varied between 21 and 31 wt %, on a dry basis, and as expected, decreased with increasing pyrolysis temperature. The identified components in the semivolatile biocrude products are mostly methoxyphenols and other multiphenolic compounds. The multiphenolic compounds are demethoxylated at pyrolysis temperatures above 500 °C, producing biocrudes with higher concentrations of monophenols and polycyclic aromatic hydrocarbons. The concentration of anhydrosugars, like levoglucosan in the biocrudes, decreased with increasing pyrolysis temperature from ∼15 to ∼1 vol %.

biofuels↗