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At least 937 records · Page 52

Application of Monte Carlo Methods to Perform Uncertainty and Sensitivity Analysis on Inverse Water-Rock Reactions with NETPATH

Methods were developed to quantify uncertainty and sensitivity for NETPATH inverse water-rock reaction models and to calculate dissolved inorganic carbon, carbon-14 groundwater travel times. The NETPATH models calculate upgradient groundwater mixing fractions that produce the downgradient target water chemistry along with amounts of mineral phases that are either precipitated or dissolved. Carbon-14 groundwater travel times are calculated based on the upgradient source-water fractions, carbonate mineral phase changes, and isotopic fractionation. Custom scripts and statistical code were developed for this study to facilitate modifying input parameters, running the NETPATH simulations, extracting relevant output, postprocessing the results, and producing graphs and summaries. The scripts read userspecified values for each constituent’s coefficient of variation, distribution, sensitivity parameter, maximum dissolution or precipitation amounts, and number of Monte Carlo simulations. Monte Carlo methods for analysis of parametric uncertainty assign a distribution to each uncertain variable, sample from those distributions, and evaluate the ensemble output. The uncertainty in input affected the variability of outputs, namely source-water mixing, phase dissolution and precipitation amounts, and carbon-14 travel time. Although NETPATH may provide models that satisfy the constraints, it is up to the geochemist to determine whether the results are geochemically reasonable. Two example water-rock reaction models from previous geochemical reports were considered in this study. Sensitivity analysis was also conducted to evaluate the change in output caused by a small change in input, one constituent at a time. Results were standardized to allow for sensitivity comparisons across all inputs, which results in a representative value for each scenario. The approach yielded insight into the uncertainty in water-rock reactions and travel times. For example, there was little variation in source-water fraction between the deterministic and Monte Carlo approaches, and therefore, little variation in travel times between approaches. Sensitivity analysis proved very useful for identifying the most important input constraints (dissolved-ion concentrations), which can reveal the variables that have the most influence on source-water fractions and carbon-14 travel times. Once these variables are determined, more focused effort can be applied to determining the proper distribution for each constraint. Second, Monte Carlo results for water-rock reaction modeling showed discrete and nonunique results. The NETPATH models provide the solutions that satisfy the constraints of upgradient and downgradient water chemistry. There can exist multiple, discrete solutions for any scenario and these discrete solutions cause grouping of results. As a result, the variability in output may not easily be represented by a single distribution or a mean and variance and care should be taken in the interpretation and reporting of results.

phase dissolution and precipitation amounts↗

Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases

Additive manufacturing of materials with controlled microstructure demands knowledge of atomic scale properties near the solid-liquid transition state. Many of these properties are not affordable by experimental techniques and computer modeling is the possible solution to the problem. In this paper, we present the results of an extended atomistic study of intrinsic atomic transport due to vacancy diffusion in FCC and L12 solid phases and diffusion in the liquid phase of Al-Zr alloys. A deceleration of the overall self-diffusion was observed when Zr was added to Al. The effect was stronger in the solid and weaker in the liquid. Additionally, the effect was strongly temperature dependent in the solid phases, but not in the liquid. Atomic transport was chemically biased: transport of Zr atoms was significantly slower than that of Al atoms, and this bias effect was stronger in the solid phases. The overall diffusion and chemical ordering processes in the liquid state were five to six orders in magnitude faster than in the solid. Chemical short-range order parameters in the liquid saturated at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phases was negligible over the modeled microsecond time scale. Here, the results are discussed in view of optimizing additive manufacturing parameters for the controlled formation of metastable L1 2 precipitates.

36 MATERIALS SCIENCE↗

Effect of carbonate and phosphate ratios on the transformation of calcium orthophosphates

Graphical abstract: Complexes among phosphate, carbonate and calcium have been prepared via a facile hydrothermal route. The synthesized product at the low (0.15) and the high (1.8) molar ratio of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} is calcium phosphate hydrate and hydroxylapatite (HAp), respectively. Molar ratios of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} are effective on the reduction of carbonate activity during the crystallization of HAp. - Highlights: • Formation of different complexes from CO{sub 3}{sup 2−}, PO{sub 4}{sup 3−} and Ca{sup 2+} solutions at 60 °C. • Molar ratios of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2} cause changes in phase and size of synthesized products. • Addition of PO{sub 4}{sup 3} inhibited the activity of CO{sub 3}{sup 2−} during bound with Ca{sup 2+}. • The phase transformation was completed, when CO{sub 3}{sup 2−} peaks disappeared in FTIR. • PO{sub 4}{sup 3−}, CO{sub 3}{sup 2−} and Ca{sup 2+} distributed heterogeneously on the surface of precipitation. - Abstract: Complexes among phosphate, carbonate and calcium have been synthesized by a designed hydrothermal method. Effects of carbonate and phosphate ratios on the transformation of calcium-orthophosphates were investigated. With X-ray diffraction measurement the synthesized product at the low (0.15) and the high (1.8) molar ratio of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} is calcium phosphate hydrate at pH 9.0, and hydroxylapatite (HAp) at pH 8.0, respectively. Fourier transform infrared spectroscopy of product at the high ratio (1.8) of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} shows that the CO{sub 3}{sup 2−} peaks disappear, and the strong peaks at 1412 and 1460 cm{sup −1} are assigned to the vibrations of PO{sub 4}{sup 3−} in HAp. {sup 31}P nuclear magnetic resonance spectra of products at the low (0.15–0.6) to the high (1.2–1.8) ratios of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} are obtained at 2.9 and 2.7 ppm, respectively. Molar ratios of PO{sub 4}{sup 3−}/CO{sub 3}{sup 2−} are effective on the reduction of carbonate activity during the formation and infiltration events of calcium-phosphate surface precipitates, and are subsequently enclosed during HAp formation.

36 MATERIALS SCIENCE↗

Impact of Tropical SSTs in the North Atlantic and Southeastern Pacific on the Eastern Pacific ITCZ

Abstract During boreal spring, observations show a double ITCZ over the eastern Pacific, with the northern ITCZ stronger than the southern ITCZ. However, it is opposite in most climate models. It is also evident that there exists a cold bias in tropical North Atlantic (TNA) sea surface temperature (SST) and a warm bias in southeastern Pacific (SEP) SST. In this study, the influences of TNA and SEP SSTs on the double-ITCZ bias are investigated by prescribing the observed SST in these regions in the NCAR CESM1. Results show that when TNA SST is prescribed, the northern ITCZ is substantially enhanced and the southern ITCZ is moderately reduced, although the SST response in these regions is small. When the SEP SST is prescribed, the southern ITCZ is reduced considerably. When both TNA and SEP SSTs are prescribed, the double-ITCZ bias is reduced by ~68%. Moisture budget analysis suggests that dynamics, mainly the low-level convergence change, determines the above precipitation changes. Based on a mixed layer model, changes in low-level convergence are shown to be determined by surface pressure Ps changes. With prescribed TNA/SEP SSTs, SST gradients change the Ps in the region directly via the Lindzen–Nigam mechanism. The corresponding low-level circulation changes affect the 850-hPa thermodynamic state in a wider region, which in turn not only strengthens the SST-induced Ps change locally but also leads to Ps changes remotely, including the northern ITCZ region. Furthermore, the low-level convergence changes the vertical structure of moist static energy, altering the atmospheric stability and modulating precipitation distribution.

54 ENVIRONMENTAL SCIENCES↗

Changes in Temperature and Precipitation Extremes in Superparameterized CAM in Response to Warmer SSTs

Subdaily temperature and precipitation extremes in response to warmer SSTs are investigated on a global scale using the superparameterized (SP) Community Atmosphere Model (CAM), in which a cloud-resolving model is embedded in each CAM grid column to simulate convection explicitly. Two 10-yr simulations have been performed using present climatological sea surface temperature (SST) and perturbed SST climatology derived from the representative concentration pathway 8.5 (RCP8.5) scenario. Compared with the conventional CAM, SP-CAM simulates colder temperatures and more realistic intensity distribution of precipitation, especially for heavy precipitation. The temperature and precipitation extremes have been defined by the 99th percentile of the 3-hourly data. For temperature, the changes in the warm and cold extremes are generally consistent between CAM and SP-CAM, with larger changes in warm extremes at low latitudes and larger changes in cold extremes at mid-to-high latitudes. For precipitation, CAM predicts a uniform increase of frequency of precipitation extremes regardless of the rain rate, while SP-CAM predicts a monotonic increase of frequency with increasing rain rate and larger change of intensity for heavier precipitation. The changes in 3-hourly and daily temperature extremes are found to be similar; however, the 3-hourly precipitation extremes have a significantly larger change than daily extremes. The Clausius–Clapeyron scaling is found to be a relatively good predictor of zonally averaged changes in precipitation extremes over midlatitudes but not as good over the tropics and subtropics. The changes in precipitable water and large-scale vertical velocity are equally important to explain the changes in precipitation extremes.

54 ENVIRONMENTAL SCIENCES↗

Computational Investigations of Solid-Liquid Interfaces

In a variety of materials synthesis and processing contexts, atomistic processes at heterophase interfaces play a critical role governing defect formation, growth morphologies, and microstructure evolution. Accurate knowledge of interfacial structure, free energies, mobilities and segregation coefficients are critical for predictive modeling of microstructure evolution, yet direct experimental measurement of these fundamental interfacial properties remains elusive in many cases. In this project first-principles calculations were combined with molecular-dynamics (MD) and Monte-Carlo (MC) simulations, to investigate the atomic-scale structural and dynamical properties of heterophase interfaces, and the relationship between these properties and the calculated thermodynamic and kinetic parameters that influence the evolution of phase transformation structures at nanometer to micron length scales. The topics investigated in this project were motivated primarily by phenomena associated with solidification processing of metals and alloys, and the main focus of the work was thus on solid-liquid interfaces and high-temperature grain boundaries. Additional efforts involved first-principles calculations of coherent solid-solid heterophase interfaces, where a close collaboration with researchers at the National Center for Electron Microscopy was undertaken to understand the evolution of novel core-shell precipitate microstructures in aluminum alloys.

36 MATERIALS SCIENCE↗

Ceilometer Instrument Handbook

The Vaisala Laser Ceilometer (CEIL) is a self-contained, ground-based, active, remote-sensing device designed to measure cloud-base height, vertical visibility, and potential backscatter signals by aerosols. It detects up to three cloud layers simultaneously. Model CL31 has a maximum vertical range of 7700 meters (m). The laser ceilometer transmits near-infrared pulses of light, and the receiver detects the light scattered back by clouds and precipitation.

47 OTHER INSTRUMENTATION↗

Adopting Biophysics Methods in Pursuit of Biogeophysical Research: Advancing the Measurement and Modeling of Electrical Signatures of Microbe-Mineral Transformations Impacting Contaminant Transport (Final Report)

This exploratory project involved laboratory experiments to investigate three hypotheses: (H1) Physics-based modeling of low-frequency dispersions (henceforth referred to as alpha) measured in broadband dielectric spectroscopy (DS) data can quantify pore-scale geometric changes impacting contaminant transport resulting from biomineralization; (H2) Physics-based modeling of high-frequency dispersions (henceforth referred to as beta) measured in broadband dielectric spectroscopy data can quantify rates of mineral growth in/on the cell wall; (H3) Application of this measurement and modeling approach can enhance geophysical interpretation of bioremediation experiments conducted at the RIFLE IFC by providing constraints on bioremediation efficiency (biomass concentration, mineral uptake within the cell wall, biomineralization rate). We tested H1 by performing DS measurements (alpha and beta range) on iron (Fe) particles of dimensions similar to microbial cells, dispersed within agar gels over a range of Fe concentrations. We have tested the ability of the physics-based modeling to predict volume concentrations of the Fe particles by assuming that the Fe particles are polarizable inclusions within an otherwise nonpolarizable medium. We evaluated the smallest volume concentration that can be detected with the DS method. Similar experiments and modeling have been performed on the sulfate-reducing bacteria D. vulgaris. Synchrotron x-ray absorption measurements were conducted to determine the local structure of biominerals coatings on D. vulgaris which were grown in the presence of different Fe concentrations. We imaged the mineral growth on cell wall using SEM. We used dielectric spectroscopy to differentiate between iron sulfide precipitates of biotic and abiotic nature. Biotic measurements were made on D. vulgaris bacteria grown in the presence of different concentrations of iron to form different thicknesses of iron sulfide precipitates around themselves and abiotic measurements were made on different concentrations of pyrrhotite particles suspended in agar. Results show a decrease in dielectric permittivity as a function of frequency for biotic minerals and an opposite trend is observed for abiotic minerals. Our results suggest that dielectric spectroscopy offers a noninvasive and fast approach for distinguishing between abiotic and biotic mineral precipitates.

54 ENVIRONMENTAL SCIENCES↗

The Mid-latitude Continental Convective Clouds (MC3E) Experiment Final Campaign Report

The Mid-latitude Continental Convective Clouds Experiment (MC3E) took place from April 22 through June 6, 2011, centered at the ARM Southern Great Plains site (http://www.arm.gov/sites/sgp) in northcentral Oklahoma. MC3E was a collaborative effort between the ARM Climate Research Facility and the National Aeronautics and Space Administration’s (NASA’s) Global Precipitation Measurement (GPM) mission Ground Validation (GV) program. The campaign leveraged the largest ground-based observing infrastructure available in the central United States, including recent upgrades through the American Recovery and Reinvestment Act of 2009, combined with an extensive sounding array, remote sensing and in situ aircraft observations, and additional radar and in situ precipitation instrumentation. The overarching goal of the campaign was to provide a three-dimensional characterization of convective clouds and precipitation for the purpose of improving the representation of convective lifecycle in atmospheric models and the reliability of satellite-based retrievals of precipitation.

54 ENVIRONMENTAL SCIENCES↗

Use of ARM Mobile Facility (AMF) Data to Study Aerosol Indirect Effects in China

General goals: 1) Facilitating the deployment of the ARM Mobile Facility (AMF) and Ancillary Facility (AAF) in China in 2008, 2) Processing, retrieving, improving and analyzing observation data from ground-based, air-borne and space-borne instruments; 3) Conducting a series of studies to gain insights into the direct and indirect effects of these aerosols on radiation, clouds, and precipitation using both

47 OTHER INSTRUMENTATION↗

Ceilometer (CEIL) Instrument Handbook

The Vaisala Laser Ceilometer (CEIL) is a self-contained, ground-based, active, remote-sensing device designed to measure cloud-base height, vertical visibility, and potential backscatter signals by aerosols. It detects up to three cloud layers simultaneously. Model CL31 has a maximum vertical range of 7700 meters (m). The laser ceilometer transmits near-infrared pulses of light, and the receiver detects the light scattered back by clouds and precipitation.

47 OTHER INSTRUMENTATION↗

Evaluation and projection of long period return values of extreme daily precipitation in the CMIP5 and CMIP6 models

Using a non-stationary Generalized Extreme Value statistical method, we calculate selected extreme daily precipitation indices and their 20 year return values from the CMIP5 and CMIP6 climate models over the historical and future periods. We evaluate model performance of these indices and their return values in replicating similar quantities calculated from multiple gridded observational products. Difficulties in interpreting model quality in the context of observational uncertainties are discussed. Projections are framed in terms of specified global warming target temperatures rather than at specific times and under specific emissions scenarios. The change in framing shifts projection uncertainty due to differences in model climate sensitivity from the values of the projections to the timing of the global warming target. At their standard resolutions, we find there are no meaningful differences between the two generations of models in their quality or projections of simulated extreme daily precipitation.

54 ENVIRONMENTAL SCIENCES↗

Grain boundary characterization in an X750 alloy

Grain boundary chemistry in an X750 Ni alloy was analyzed by atom probe tomography in an effort to clarify the possible roles of elemental segregation and carbide presence on the stress corrosion cracking behavior of Ni alloys. Two types of cracks are observed: straight cracks along twin boundaries and wavy cracks at general boundaries. It was found that carbides (M23C6 and TiC) are present at both twin and general boundaries, with comparable B and P segregation for all types of grain boundaries. Twin boundaries intercept ?’ precipitates while the general boundaries wave around the ?’ and carbide precipitates. Near a crack tip, oxidation takes place on the periphery of carbide precipitate.

36 MATERIALS SCIENCE↗

Orientation relationships of phase transformation in α-Al12Mn3Si pseudomorphs after plate-like Al6Mn precipitate in an AA3004 Al-Mn based alloy

Highlights: • The phase transformation in the plate-like precipitates was investigated by TEM. • The shape of a plate-like Al{sub 6}Mn was kept after transforming to the α-Al{sub 12}Mn{sub 3}Si. • Pseudomorph in metal materials has been found out. - Abstract: The phase transformation in the plate-like precipitates of Al{sub 6}Mn in an AA3004 Al-Mn based alloy, which was prepared by a chemical extraction technique, was investigated using transmission electron microscopy. The boiling-phenol method observed the entire range of possible shapes of the precipitates and the habit planes of the plate-like Al{sub 6}Mn were <001> in the sheet plane and <110> on its edges. The two orientation relationships between Al{sub 6}Mn and α-Al{sub 12}Mn{sub 3}Si after the phase transformation is observed to be [00 1-bar ]{sub 6}//[02 3-bar ]{sub α} and (130){sub 6}//(5 3-bar 2){sub α} and [00 1-bar ]{sub 6}//[1 5-bar 2]{sub α} and (200){sub 6}//(311){sub α} (particles 1 and 2) (the suffixes 6 and α indicate zone axises or lattice planes of Al{sub 6}Mn and α-Al{sub 12}Mn{sub 3}Si phases, respectively). The lattice misfits in these orientation relationships were observed to be − 1.4% and 1.0%, respectively. Additionally, the thickness of the plate-like Al{sub 6}Mn was kept constant after transforming into the α-Al{sub 12}Mn{sub 3}Si phase. Further, we did not observe any low index planes of the α-Al{sub 12}Mn{sub 3}Si parallel to the (001) plane of the Al{sub 6}Mn, which means that the outlines of α-Al{sub 12}Mn{sub 3}Si were constrained by the original shape of Al{sub 6}Mn, i.e., the transformed α-Al{sub 12}Mn{sub 3}Si may be considered as a pseudomorph after Al{sub 6}Mn.

36 MATERIALS SCIENCE↗

Impact of Global Warming on U.S. Summertime Mesoscale Convective Systems: A Simple Lagrangian Parcel Model Perspective

Abstract Mesoscale convective systems (MCSs) are the dominant rainfall producer over the United States during the warm season, causing natural disasters and severe weather every year. Global climate models have large uncertainty in projecting precipitation changes in the future climate. Here, a simple Lagrangian parcel model is used to investigate the impact of global warming on MCS initiation and growth. The single-column parcel model projects a mean precipitation decrease over the central United States and an increase to its east, in agreement with the CMIP5 model projection. It also highlights the crucial role of current climate mean-state model bias in exaggerating the change in future mean precipitation projection by 25%. As for convective population, the model captures the decreased occurrence frequency of weak to moderate convection and increased frequency of strong convection due to the increased CAPE and CIN, in agreement with convection-permitting regional simulations. Novel parameterizations of gust-front propagation speed and subsidence strength are developed as guided by cloud-resolving simulations. The multicolumn parcel model employing those parameterizations captures readily the cold pool–induced upscale growth feature. It simulates smaller mesoscale clusters over the central United States under global warming due to gust-front slowdown and subsidence strength enhancement, which are further attributed to land aridity–induced weakening of initial accumulated precipitation and strengthening of updraft speed, respectively. That said, mesoscale clusters could become bigger under more favorable conditions in future climate, including boundary layer moistening, convection lifetime lengthening, and cold pool mechanical-lifting enhancement, which require further investigations to improve mechanistic understanding of future MCS changes.

54 ENVIRONMENTAL SCIENCES↗

IceCube: Spaceflight Demonstration of 883-GHz Cloud Radiometer for Future Science

Cloud ice play important roles in Earth’s climate and weather systems through their interactions with atmospheric radiation, dynamics, energy and precipitation processes. Submillimeter (submm) wave remote sensing at 200-1000 GHz is able to provide the sensitivity not covered by visible (VIS)/infrared (IR) and low-frequency microwave (MW) sensors (10-183 GHz), and measure cloud ice in the middle-to-upper troposphere. The IceCube 883-GHz cloud radiometer is the latest of NASA’s efforts to advance the technology readiness level (TRL) of submm-wave receiver technology for future compact, low-cost implementation of Earth observing systems. Emerging CubeSat opportunities allow a fast-track development and spaceflight demonstration of IceCube on a 3-U CubeSat. Funded by NASA’s In-Space Validation of Earth Science Technologies (InVEST) program and Science Mission Directorate (SMD), IceCube is the first CubeSat developed and flown by Goddard Space Flight Center (GSFC) in 2.5 years, using commercial off-the-shelf (COTS) components and subsystems. It was successfully released from International Space Station (ISS) in May 2017, acquired 15-month science data and produced the first global map of the 883-GHz cloud ice. It achieved all mission objectives and provided a pathway for future cost-effective cloud observations from CubeSat constellation.

Submm-wave remote sensing↗