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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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NASA NTRS1987

Star formation in Carina OB1: Observations of a giant molecular cloud associated with the eta Carinae Nebula

A giant molecular cloud associated with the eta Carinae nebula was fully mapped in CO with the Columbia Millimeter-Wave Telescope at Cerro Tololo. The cloud comples has a mass of roughly 700,000 solar mass and extends about 140 pc along the Galactic plane, with the giant Carina HII region situated at one end of the complex. Clear evidence of interaction between the HII region and the molecular cloud is found in the relative motions of the ionized gas, the molecular gas, and the dust; simple energy and momentum considerations suggest that the HII region is responsible for the observed motion of a cloud fragment. The molecular cloud complex appears to be the parent material of the entire Car OB1 Association which, in addition to the young clusters in the Carine nebula, includes the generally older cluster NGC 3325, NGC 3293, and IC 2581. The overall star formation efficiency in the cloud complex is estimated to be approximately 0.02.

Grabelsky, D. A.↗
DOE OSTI2018

Deforestation decreases spatial turnover and alters the network interactions in soil bacterial communities

Despite important progress in understanding the influence of deforestation on the bacterial α diversity and community structure at local scales, little is known about deforestation impacts in terms of spatial turnover and soil bacterial community network interactions, especially at regional or global scales. In this study, to address this research gap, we examined the bacterial spatial turnover rate and the species networks in paired primary and secondary forest soils along a 3700-km north-south transect in eastern China using high-throughput 16S rRNA gene sequencing. The spatial turnover rate of bacterial communities was higher in primary forests than in secondary, suggesting deforestation increased biotic homogenization at a large geographic scale. Multiple regression on matrices analysis revealed that both geographic distance and soil properties (especially soil pH and organic matter availability) strongly affected bacterial spatial turnover. Through the phylogenetic molecular ecological network approach, we demonstrate that the bacterial network of primary forests was more intricate than in secondary forests. This suggests that microbial species have greater niche-sharing and more interactions in primary forests as compared to secondary forests. On the other hand, the bacterial network in secondary forests was more modular, and the taxa tended to co-occur, with positive correlations accounting for 82% of all potential interactions. Lastly, our findings demonstrate that anthropogenic deforestation has clear effects on bacterial spatial turnover and network interactions, with potential for serious consequences such as microbial diversity loss in primary forests.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Major improvements on the longwave radiative interactions between surface and clouds in the polar regions in atmospheric global circulation model

Motivations: One of the most important tasks in the study of physical and socioeconomic aspects of climate change is the simulation of polar climate and how it changes in response to global warming. One import component of the polar energy budget (and thus of polar climate) is the radiative interaction between surface and clouds. As of today, the vast majority of state-of-the-art global climate models (GCMs), including all three US flagship GCMs (NCAR CESM, GFDL CM3, and GISS E2-H/E2-R), still assume constant surface emissivity overall spectral bands in their longwave radiation treatment. Similarly, a majority of state-of-the-art GCMs assume non-scattering clouds in the longwave spectrum, including both the NCAR CESM and GFDL CM3. The issues of ignoring spectral variation in surface emissivity and scattering by clouds manifest themselves in the far-infrared (IR) over the polar continents because (1) there is so little water vapor in such areas that surface far-IR emission can reach clouds; and (2) the imaginary part of the refractive index of ice has a local minimum over 350-550 cm-1, which implies possible strong scattering effects over this spectral region both within and between the snow surface and ice clouds. Our sensitivity studies using CloudSat-retrieved hydrometeor profiles over the high-elevation Antarctic continent show that, in winter, an appropriate inclusion of snow surface spectral emissivity and ice cloud scattering in radiative transfer calculations can noticeably reduce the monthly-mean surface net downward far-IR flux and net atmospheric far-IR emission over the entire region. For the far-IR alone, the magnitude of these effects is ~1Wm-2 or even larger. Projection Objectives: We propose to carry out the following studies: (1) Develop or update schemes that can be used in the CESM to compute the optical properties of the snow surface and ice clouds consistently across the longwave and the shortwave spectrum; (2) Modify the longwave radiation scheme in the CESM such that it can incorporate surface spectral emissivity and scattering of clouds; (3) Validate schemes developed for (1) and (2) against measurements or benchmark models; (4) Evaluate the effects of these new treatments on the simulated polar energy budget and climate by the CESM. Technical Approaches:1.Use a detailed snowpack radiative transfer model to simulate spectrally resolved emissivity of snow surfaces as a function of snow effective radius. The model will be validated against available high spectral-resolution measurements of snow spectral emissivity (ASTER spectra library v2.0). Currently the CESM prognoses vertically-resolved snow effective radius, and snow shortwave albedo is parameterized based on snow effective radius. Our treatment of snow spectral emissivity here will be consistent with the treatment of snow albedo in the shortwave and seamlessly connected with the snow physical module in the CESM. 2. Update the parameterization of ice cloud optical properties in the CESM, for both longwave and shortwave, based on the latest ice-cloud scattering database developed by co-I Prof. Yang. 3. Modify RRTMG_LW, the current longwave radiation scheme in the CESM, to include the surface spectral emissivity and the scattering of clouds in the longwave calculation. Validate modified scheme against a line-by-line radiative transfer model with multiple scattering capability (LBLRTM/CHARTS). 4. Implement products from Steps 1-3 into the CESM and conduct simulations to evaluate their effects on the simulated polar climate and energy budget. These runs will be compared to control runs and evaluated using routine model-observation diagnostics, including data from the ARM NSA (North Slope of Alaska) site. Moreover, a novel aspect in this step is that we will evaluate the simulated longwave band-by-band fluxes and cloud radiative effect against observational counterparts over both polar continents, using a product recently derived by the lead PI Prof. Huang from collocated AIRS and CERES satellite observations from 2002 to 2013. Benefits and outcomes: This project will significantly improve the longwave radiation scheme in the CESM and its successors and provide more realistic treatment of radiative interactions between polar surfaces and clouds. In the future, it will also be straightforward to extend this framework to include spectral emissivity of all surface types. This is responsive to identified DoE Earth System Modeling Science Drivers to improve the performance of the fully coupled climate system modeling and to help address questions on how rapid changes in cryospheric systems interact with the climate system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein–Protein Interaction in Solution and Determination of Binding Energy Hot Spots

Mobilization of iron stored in the interior cavity of BfrB requires electron transfer from the [2Fe–2S] cluster in Bfd to the core iron in BfrB. A crystal structure of the Pseudomonas aeruginosa BfrB:Bfd complex revealed that BfrB can bind up to 12 Bfd molecules at 12 structurally identical binding sites, placing the [2Fe–2S] cluster of each Bfd immediately above a heme group in BfrB. We report here a study aimed at characterizing the strength of the P. aeruginosa BfrB:Bfd association using surface plasmon resonance and isothermal titration calorimetry as well as determining the binding energy hot spots at the protein–protein interaction interface. The results show that the 12 Bfd-binding sites on BfrB are equivalent and independent and that the protein–protein association at each of these sites is driven entropically and is characterized by a dissociation constant ( K d ) of approximately 3 μM. Determination of the binding energy hot spots was carried out by replacing certain residues that comprise the protein–protein interface with alanine and by evaluating the effect of the mutation on K d and on the efficiency of core iron mobilization from BfrB. The results identified hot spot residues in both proteins [L B 68 , E A 81 , and E A 85 in BfrB (superscript for residue number and subscript for chain) and Y 2 and L 5 in Bfd] that network at the interface to produce a highly complementary hot region for the interaction. The hot spot residues are conserved in the amino acid sequences of Bfr and Bfd proteins from a number of Gram-negative pathogens, indicating that the BfrB:Bfd interaction is of widespread significance in bacterial iron metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Studies on magnetocaloric effect of Tb 2 Ni 0.90 Si 2.94 compound

A comparative study has been carried out on the magnetocaloric properties of as-cast and annealed Tb 2 Ni 0.90 Si 2.94 intermetallic compound. While the as-cast material exhibits ferromagnetic cluster-glass behaviour below 9.9 K coexisting with antiferromagnetic (AFM) interaction, the annealed system shows AFM ordering below 13.5 K and spin freezing occurs below 4 K. The compound exhibits moderate magnetocaloric performance with maximum isothermal entropy changes (–ΔS M ) 8.8 and 10.9 J kg –1 K –1 , relative cooling power (RCP) 306 and 365 J kg –1 , along with adiabatic temperature change (ΔT ad ) 5.5 and 8.15 K for 70 kOe magnetic field change in as-cast and annealed forms, respectively. The estimated magnetic entropy change is found to be larger for annealed sample in comparison to that of as-cast analogue. However, the full width at half maxima (FWHM) of –ΔS M (T) behaviour is larger in as-cast compound due to the presence of inherent structural disorder which reduces with thermal annealing. A positive isothermal entropy change (–ΔS M ) and adiabatic temperature change (ΔT ad ) is observed for the as-cast compound in the measured field and temperature region. In contrast, the annealed system exhibits inverse magnetocaloric effect in the low field and temperature region where AFM interactions dominate. Magnetocaloric effect (MCE) is used as a tool to establish a subtle correlation between the observed magnetocaloric effect and the reported magnetic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Coastal-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) Science Plan

Understanding the mechanisms governing the urban atmospheric environment is critical for informing urban populations regarding the impacts of climate change and associated mitigation and adaptation measures. Earth system (climate and weather) models have not yet been adapted to provide accurate predictions of climate and weather variability within cities, nor do they provide well-tested representations of the impacts of urban systems on the atmospheric environment. These limitations are largely due to limited field data available for testing and development of these models. We will deploy the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s first Mobile Facility (AMF1) to the mid-Atlantic region surrounding the city of Baltimore for the Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE). This deployment will create a four-node regional atmospheric observatory network including Baltimore and its three primary surrounding environments – rural, urban, and bay. CoURAGE investigators will study the interactions among the Earth’s surface, the atmospheric boundary layer, aerosols and atmospheric composition, clouds, radiation, and precipitation at each site, and examine how the spatial gradients across the region interact to create the climate conditions in Baltimore. This study will determine the degree to which Baltimore’s atmospheric environment depends on interactive feedbacks in the atmospheric system and the degree to which conditions in Baltimore depend on the surrounding environment. Some topics of interest include how urban land management exacerbates heat waves, the impact of regional mesoscale winds (nocturnal jet, bay breeze) on urban air pollution and cloud cover, and the impact of the urban heat island and aerosol production on heavy precipitation events. Understanding this integrated coast-urban-rural system quantitatively and with good accuracy and precision is critical to informing climate adaptation and mitigation efforts in the city of Baltimore. The understanding gained should be applicable to many similar coastal, mid-latitude urban centers. Another important objective of CoURAGE is to improve the representation of the climate of coastal cities in Earth systems models (ESMs). CoURAGE investigators will use the observations to test current ESMs, identify weaknesses and work towards improved simulations of this complex environment. The ARM core facility will be deployed in the city of Baltimore, complementing the Baltimore Social-Environmental Collaborative (BSEC), a DOE urban integrated field laboratory (UIFL). Ancillary sites will be deployed to rural Maryland northwest of Baltimore, and to the southern end of Kent Island within Chesapeake Bay. The fourth node will be a long-term atmospheric observatory operated in Beltsville, Maryland by Howard University and the Maryland Department of the Environment. Measurements will be conducted for one year, starting in December of 2024. There will be two intensive operational periods (IOPs), one in summer and one in winter, when the ancillary sites will be enhanced with additional balloon launches, tethered balloon system (TBS) operation, and added atmospheric composition measurements.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Structure of supersonic turbulent flow past a swept compression corner

The structure of the shock wave/turbulent boundary-layer interaction generated by a 3D swept compression corner has been investigated through a combined experimental and theoretical research program. The flowfield geometry is defined by the streamwise compression angle alpha and the sweep angle lambda of the corner. The present study examines two different configurations, namely (alpha, lambda) = (24 deg, 40 deg) and (24 deg, 60 deg) at Mach 3 and Re sigma infinity about 9 x 10 exp 5. The theoretical model is the 3D Reynolds-averaged compressible Navier-Stokes equations with turbulence incorporated using a turbulent eddy viscosity. The calculated flowfields display general agreement with experimental data for surface pressure and good agreement with experimental flowfield profiles of pitot pressure and yaw angle. The principal feature of the flowfield is a large vortical structure approximately aligned with the corner. The entrainment of incoming fluid into the vortical structure is strongly affected by the sweep angle lambda. Viscous (turbulent and molecular) effects appear to be important only in the immediate vicinity of the surface and in an isolated region within the interaction and near the corner.

Knight, Doyle D.↗
DOE OSTI2013

OH (1720 MHz) MASERS: A MULTIWAVELENGTH STUDY OF THE INTERACTION BETWEEN THE W51C SUPERNOVA REMNANT AND THE W51B STAR FORMING REGION

We present a comprehensive view of the W51B H II region complex and the W51C supernova remnant (SNR) using new radio observations from the VLA, VLBA, MERLIN, JCMT, and CSO along with archival data from Spitzer, ROSAT, ASCA, and Chandra. Our VLA data include the first {lambda} = 400 cm (74 MHz) continuum image of W51 at high resolution (88''). The 400 cm image shows non-thermal emission surrounding the G49.2-0.3 H II region, and a compact source of non-thermal emission (W51B{sub N}T) coincident with the previously-identified OH (1720 MHz) maser spots, non-thermal 21 and 90 cm emission, and a hard X-ray source. W51B{sub N}T falls within the region of high likelihood for the position of TeV {gamma}-ray emission. Using the VLBA, three OH (1720 MHz) maser spots are detected in the vicinity of W51B{sub N}T with sizes of 60-300 AU and Zeeman effect magnetic field strengths of 1.5-2.2 mG. The multiwavelength data demonstrate that the northern end of the W51B H II region complex has been partly enveloped by the advancing W51C SNR and this interaction explains the presence of W51B{sub N}T and the OH masers. This interaction also appears in the thermal molecular gas which partially encircles W51B{sub N}T and exhibits narrow pre-shock ({Delta}v {approx} 5 km s{sup -1}) and broad post-shock ({Delta}v {approx} 20 km s{sup -1}) velocity components. RADEX radiative transfer modeling of these two components yield physical conditions consistent with the passage of a non-dissociative C-type shock. Confirmation of the W51B/W51C interaction provides additional evidence in favor of this region being one of the best candidates for hadronic particle acceleration known thus far.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Long-Term Trends in Aerosols, Low Clouds, and Large-Scale Meteorology Over the Western North Atlantic From 2003 to 2020

Here, a continuous decrease in aerosols over the Western North Atlantic Ocean (WNAO) on a decadal timescale provides a long-term benchmark to evaluate how various natural and anthropogenic processes affect the manifestation of aerosol-cloud interactions in this region. Furthermore, the WNAO serves as a natural laboratory with diverse aerosol sources, marine boundary layer clouds more variable than those in marine stratocumulus deck regions, and unique flow regimes established by the Gulf Stream and the semi-permanent Bermuda High. We investigate how satellite-retrieved macrophysical and microphysical properties of low clouds and the surface shortwave irradiance changed from 2003 to 2020, in tandem with this aerosol decrease. The decadal changes in large-scale meteorology related to the North Atlantic Oscillation (NAO) are also examined. We find a reduction in low-cloud optical thickness, accompanied by fewer and larger cloud droplets, yet observe no significant changes in low-cloud fraction and liquid water path. Despite the reduction in low-cloud optical thickness together with aerosol decrease, a corresponding increase in the trends of surface shortwave irradiance, also known as surface brightening, is lacking. This absence of brightening is potentially related to concomitant changes found in large-scale meteorology associated with NAO—Bermuda High strengthening, sea surface warming, and atmospheric moistening— as well as an increase in high-level cloud fraction that can counteract the surface brightening. Ultimately, our findings suggest that spatial patterns of decadal meteorological variability introduce complexities in the surface cloud radiative effect over the WNAO, thereby complicating the isolation and examination of aerosol-cloud interactions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2024

Long-Term Trends in Aerosols, Low Clouds, and Large-scale Meteorology over the Western North Atlantic from 2003 to 2020

A continuous decrease of aerosol over the western North Atlantic Ocean (WNAO) on decadal timescales provides a long-term experiment to evaluate how other natural and anthropogenic processes affect the manifestation of aerosol-cloud interactions in this region. Furthermore, the WNAO is a natural laboratory with diverse aerosol sources, marine boundary layer clouds that are more variable than marine stratocumulus deck regions, and unique flow regimes set up by the Gulf Stream and semi-permanent Bermuda High. We investigate how satellite-retrieved macrophysical and microphysical properties of low clouds and the surface shortwave irradiance changed from 2003 to 2020, in tandem with this aerosol decrease. The decadal changes in large-scale meteorology relating to the North Atlantic Oscillation (NAO) are also examined. We find no significant changes in low-cloud fraction but a widespread reduction in low-cloud optical depth attributed to fewer and larger cloud droplets with almost no change in cloud liquid water path. Despite robust signals in low-cloud optical properties together with aerosol decrease, a corresponding increase in the surface shortwave irradiance trends, also called surface brightening, is lacking. This absence of brightening is potentially due to concomitant changes found in large-scale meteorology associated with NAO— a Bermuda High strengthening, sea surface warming, and atmospheric moistening— as well as an increase in high cloud fraction that can counteract the surface brightening. Ultimately, our findings suggest that spatial patterns in the decadal meteorological variability, likely set up by NAO, contribute more to the surface cloud radiative effect over the WNAO than aerosol-cloud interactions.

J Minnie Park↗
NASA NTRS1990

p-mode absorption in the giant active region of 10 March, 1989

The interaction of solar p-mode oscillations with solar active regions has been studied in the case of the velocity oscillations observed in the vicinity of NOAA region 5359 on March 10, 1989. A maximum of nearly 70 percent of the power of incident high-degree modes is noted to be absorbed by this exceptionally large sunspot group. The occurrence of a major flare within this region during the observing sequence furnished a unique opportunity for testing the hypothesis that flares can excite photospheric acoustic waves. A search for acoustic 'pulses' emanating from the flare leads no detection of pulses, to a level of about 20 percent of the background power.

Braun, D. C.↗
NASA NTRS2012

The Role of African Easterly Wave on Dust Transport and the Interaction Between Saharan Dust Layer and Atlantic ITCZ During Boreal Summer

In this paper, we investigate the relationships among Saharan dust outbreak and transport, African easterly waves (AEW), African easterly jet (AEJ) and associated convective activities of Atlantic Intertropical Convergence Zone (ITCZ) using Cloudsat-Calipso, MODIS and MERRA data. We find that a major Saharan dust outbreak is associated with the formation of a westward propagating strong cyclone around 15-25N over the western part northern Saharan. The strong cyclonic flow mobilizes and lifts the dust from the desert surface to a high elevation. As the cyclone propagate westward, it transports a thick elevated dust layer between 900 -500 hPa from the African continent to the eastern Atlantic. Cloudiness is reduced within the warm, dry dusty layer, but enhanced underneath it, possibly due to the presence of a shallow inversion layer over the marine boundary layer. The dust outbreak is linked to enhanced deep convection in the northern part of Atlantic ITCZ, abutting the southern flank of the dust layer, and a strengthening of the northward flank of the AEJ. As the dust layer spreads westward, it loses elevation and becomes increasing diffused as it reaches the central and western Atlantic. Using band pass filtered EOF analysis of MERRA winds, we find that AEWs propagating westward along two principal tracks, centered at 15-25N and 5-10N respectively. The easterly waves in the northern track are highly correlated with major dust outbreak over North Africa and associated with slower moving systems, with a quasi-periodicity of 6-9 day. On the other hand, easterly waves along the southern track are faster, with quasi-periodicity of 3-5 days. These faster easterly waves are closely tied to rainfall/cloud variations along the Atlantic ITCZ. Dust transport along the southern track by the faster waves generally leads rainfall/cloud anomalies in the same region by one or two days, suggesting the southern tracks of dust outbreak are regions of strong interaction between Saharan dust layer and Atlantic ITCZ.

Lau, William K. M.↗
NASA NTRS2014

Ozone Profiles in the Baltimore-Washington Region (2006-2011): Satellite Comparisons and DISCOVER-AQ Observations

Much progress has been made in creating satellite products for tracking the pollutants ozone and NO2 in the troposphere. Yet, in mid-latitude regions where meteorological interactions with pollutants are complex, accuracy can be difficult to achieve, largely due to persistent layering of some constituents. We characterize the layering of ozone soundings and related species measured from aircraft over two ground sites in suburban Washington, DC (Beltsville, MD, 39.05N; 76.9W) and Baltimore (Edgewood, MD, 39.4N; 76.3W) during the July 2011 DISCOVER-AQ (Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality) experiment. First, we compare column-ozone amounts from the Beltsville and Edgewood sondes with data from overpassing satellites. Second, processes influencing ozone profile structure are analyzed using Laminar Identification and tracers: sonde water vapor, aircraft CO and NOy. Third, Beltsville ozone profiles and meteorological influences in July 2011 are compared to those from the summers of 2006-2010. Sonde-satellite offsets in total ozone during July 2011 at Edgewood and Beltsville, compared to the Ozone Monitoring Instrument (OMI), were 3 percent mean absolute error, not statistically significant. The disagreement between an OMIMicrowave Limb Sounder-based tropospheric ozone column and the sonde averaged 10 percent at both sites, with the sonde usually greater than the satellite. Laminar Identification (LID), that distinguishes ozone segments influenced by convective and advective transport, reveals that on days when both stations launched ozonesondes, vertical mixing was stronger at Edgewood. Approximately half the lower free troposphere sonde profiles have very dry laminae, with coincident aircraft spirals displaying low CO (80-110 ppbv), suggesting stratospheric influence. Ozone budgets at Beltsville in July 2011, determined with LID, as well as standard meteorological indicators, resemble those of 4 of the previous 5 summers. The penetration of stratospheric air throughout the troposphere appears to be typical for summer conditions in the Baltimore-Washington region.

satellite validation↗
DOE OSTI2016

ELECTRON ACCELERATION BY LANGMUIR WAVES PRODUCED BY A DECAY CASCADE

It was recently reported that a significant part of the Langmuir waveforms observed by the STEREO satellite during type III solar radio bursts are likely consistent with the occurrence of electrostatic decay instabilities, when a Langmuir wave L resonantly interacts with another Langmuir wave L{sup ′} and an ion sound wave S{sup ′} through the decay channel L→L{sup ′}+S{sup ′}. Usually such wave–wave interactions occur in regions of the solar wind where the presence of electron beams can drive Langmuir turbulence to levels allowing waves L to decay. Moreover, such solar wind plasmas can present long-wavelength, randomly fluctuating density inhomogeneities or monotonic density gradients which can significantly modify the development of such resonant instabilities. If some conditions are met, the waves can encounter a second decay cascade (SDC) according to L{sup ′}→L{sup ′′}+S{sup ′′}. Analytical estimates and observations based on numerical simulations show that the Langmuir waves L{sup ′′} produced by this SDC can accelerate beam particles up to velocities and kinetic energies exceeding two times the beam drift velocity v{sub b} and half the initial beam energy, respectively. Moreover, this process can be particularly efficient if the scattering effects of waves on the background plasma inhomogeneities have already accelerated a sufficient amount of beam electrons up to the velocity range where the phase velocities of the L{sup ′′} waves are lying. The paper shows that the conditions necessary for such process to occur can be easily met in solar wind plasmas if the beam velocities do not exceed around 35 times the plasma thermal velocity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The Effect of Pore Morphology on Hot Spot Temperature

Composite explosives contain pores that collapse under shock wave interaction generating localized regions of heat known to be important in the initiation of high explosives. Understanding pore collapse under shock loading is essential to create predictive reactive flow models to simulate the initiation process. While spherical pore collapse has been thoroughly simulated, other geometries have been relatively neglected. By simulating microoscale hot spot nucleation in this study, we analyze the effect of pore morphology on the post-shock hot spot temperature. Several pore morphologies that yield higher temperatures than the spherical case are revealed and discussed.

42 ENGINEERING↗
DOE OSTI2017

X-ray crystal structure of the N-terminal region of Moloney murine leukemia virus integrase and its implications for viral DNA recognition: N-Terminal Region of M-MuLV Integrase

The retroviral integrase (IN) carries out the integration of a dsDNA copy of the viral genome into the host DNA, an essential step for viral replication. All IN proteins have three general domains, the N-terminal domain (NTD), the catalytic core domain, and the C-terminal domain. The NTD includes an HHCC zinc finger-like motif, which is conserved in all retroviral IN proteins. Two crystal structures of Moloney murine leukemia virus (M-MuLV) IN N-terminal region (NTR) constructs that both include an N-terminal extension domain (NED, residues 1–44) and an HHCC zinc-finger NTD (residues 45–105), in two crystal forms are reported. The structures of IN NTR constructs encoding residues 1–105 (NTR1–105) and 8–105 (NTR8–105) were determined at 2.7 and 2.15 Å resolution, respectively and belong to different space groups. While both crystal forms have similar protomer structures, NTR1–105 packs as a dimer and NTR8–105 packs as a tetramer in the asymmetric unit. The structure of the NED consists of three anti-parallel β-strands and an α-helix, similar to the NED of prototype foamy virus (PFV) IN. These three β-strands form an extended β-sheet with another β-strand in the HHCC Zn2+ binding domain, which is a unique structural feature for the M-MuLV IN. The HHCC Zn2+ binding domain structure is similar to that in HIV and PFV INs, with variations within the loop regions. Differences between the PFV and MLV IN NEDs localize at regions identified to interact with the PFV LTR and are compared with established biochemical and virological data for M-MuLV. Proteins 2017; 85:647–656.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Role of Cr-rich carbide precipitates in the intergranular oxidation of Ni-Cr alloys

The influence of grain boundary Cr carbides on the intergranular oxidation behavior of a Ni-16Cr alloy is considered using atomistic-to-mesoscale model and atom probe tomography. Cr carbide strongly perturbs the collective reactive dynamics of oxidizing species and alloy elements in the intergranular region. Strong attractive interactions between oxygen and carbide create a driving force for Cr and Ni accumulation in the grain boundary adjacent to the carbide, and for the depletion of Cr and Ni ahead of the oxidation front beyond the carbide. Furthermore, the results shed light on the mechanism of carbide-assisted protection of the alloy against grain boundary corrosion/oxidation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tumour suppressor protein p53 regulates the stress activated bilirubin oxidase cytochrome P450 2A6

Human cytochrome P450 (CYP) 2A6 enzyme has been proposed to play a role in cellular defence against chemical-induced oxidative stress. The encoding gene is regulated by various stress activated transcription factors. This paper demonstrates that p53 is a novel transcriptional regulator of the gene. Sequence analysis of the CYP2A6 promoter revealed six putative p53 binding sites in a 3 kb proximate promoter region. The site closest to transcription start site (TSS) is highly homologous with the p53 consensus sequence. Transfection with various stepwise deletions of CYP2A6-5′-Luc constructs – down to − 160 bp from the TSS – showed p53 responsiveness in p53 overexpressed C3A cells. However, a further deletion from − 160 to − 74 bp, including the putative p53 binding site, totally abolished the p53 responsiveness. Electrophoretic mobility shift assay with a probe containing the putative binding site showed specific binding of p53. A point mutation at the binding site abolished both the binding and responsiveness of the recombinant gene to p53. Up-regulation of the endogenous p53 with benzo[α]pyrene – a well-known p53 activator – increased the expression of the p53 responsive positive control and the CYP2A6-5′-Luc construct containing the intact p53 binding site but not the mutated CYP2A6-5′-Luc construct. Finally, inducibility of the native CYP2A6 gene by benzo[α]pyrene was demonstrated by dose-dependent increases in CYP2A6 mRNA and protein levels along with increased p53 levels in the nucleus. Collectively, the results indicate that p53 protein is a regulator of the CYP2A6 gene in C3A cells and further support the putative cytoprotective role of CYP2A6. - Highlights: • CYP2A6 is an immediate target gene of p53. • Six putative p53REs located on 3 kb proximate CYP2A6 promoter region. • The region − 160 bp from TSS is highly homologous with the p53 consensus sequence. • P53 specifically bind to the p53RE on the − 160 bp region. • HNF4α may interact with p53 in regulating CYP2A6 expression.

60 APPLIED LIFE SCIENCES↗