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NASA NTRS1994

A three-dimensional transport model for the middle atmosphere

In this paper we describe fundamental properties of an 'off-line' three-dimensional transport model, that is, a model which uses prescribed rather than predicted winds. The model is currently used primarily for studying problems of the middle atmosphere because we have not (yet) incorporated a formulation for the convective transport of trace species, a prerequisite for many tropospheric problems. The off-line model is simpler and less expensive than a model which predicts the wind and mass evolution (an 'on-line' model), but it is more complex than the two-dimensional (2-D) zonally averaged transport models often used in the study of chemistry and transport in the middle atmosphere. It thus serves as a model of intermediate complexity and can fill a useful niche for the study of transport and chemistry. We compare simulations of four tracers, released in the lower stratosphere, in both the on- and off-line models to document the difference resulting from differences in modeling the same problem with this intermediate model. These differences identify the price to be paid in going to a cheaper and simpler calculation. The off-line model transports a tracer in three dimensions. For this reason, it requires fewer approximations than 2-D transport model, which must parameterize the effects of mixing by transient and zonally asymmetric wind features. We compare simulations of the off-line model with simulations of a 2-D model for two problems. First, we compare 2-D and three-dimensional (3-D) models by simulating the emission of an NO(x)-like tracer by a fleet of high-speed aircraft. The off-line model is then used to simulate the transport of C-14 and to contrast its simulation properties to that of the host of 2-D models which participated in an identical simulation in a recent NASA model intercomparison. The off-line model is shown to be somewhat sensitive to the sampling strategy for off-line winds. Simulations with daily averaged winds are in very good qualitative agreement but are less diffusive than when driven with instantaneous winds sampled at half-hour intervals. Simulations with the off-line and 2-D models are quite similar in the middle and upper stratosphere but behave quite differently in the lower stratosphere, where the 3-D model has a substantially more vigorous circulation. The off-line model is quite realistic in its simulation of C-14. While there are still systematic differences between the 3-D calculation and the observations, the differences seem to be substantially reduced when compared with the body of 2-D simulations documented in the above mentioned NASA intercomparison, particularly at 31 deg N.

Rasch, Philip J.↗

NASA NTRS1985

Blended SST fields combined SMMR/ship data (summary of technique)

All remote sensors have bias problems which vary in space and time. The infrared measurements are very sparse in cloudy areas: the SMMR has coverage limitations due to the interference of land areas and only half time operation. If one simply averaged the data from these various sources, the combination of the biases and varying sampling would introduce artifacts into the analyzed product which would reflect the sampling and which could be quite misleading. The remote sensors provide reasonable estimates of gradients of SST over length scales greater than the sensor resolution but smaller than hemispheric. Ships can be considered unbiased but are poorly distributed on small scales except in the densest shipping lanes. An analysis scheme based on a suggestion by Holl was developed which exploits just this approximately complementarity to provide an improved SST analysis. The resulting accuracy appears to be in the required approx. 0.5 C range for the particular case of using SMMR and ship data to produce two degree latitude by two degrees longitude monthly analyses.

Wilheit, T. T.↗

NASA NTRS2005

Scanning Backscatter Lidar Observations for Characterizing 4-D Cloud and Aerosol Fields to Improve Radiative Transfer Parameterizations

Clouds have a powerful influence on atmospheric radiative transfer and hence are crucial to understanding and interpreting the exchange of radiation between the Earth's surface, the atmosphere, and space. Because clouds are highly variable in space, time and physical makeup, it is important to be able to observe them in three dimensions (3-D) with sufficient resolution that the data can be used to generate and validate parameterizations of cloud fields at the resolution scale of global climate models (GCMs). Simulation of photon transport in three dimensionally inhomogeneous cloud fields show that spatial inhomogeneities tend to decrease cloud reflection and absorption and increase direct and diffuse transmission, Therefore it is an important task to characterize cloud spatial structures in three dimensions on the scale of GCM grid elements. In order to validate cloud parameterizations that represent the ensemble, or mean and variance of cloud properties within a GCM grid element, measurements of the parameters must be obtained on a much finer scale so that the statistics on those measurements are truly representative. High spatial sampling resolution is required, on the order of 1 km or less. Since the radiation fields respond almost instantaneously to changes in the cloud field, and clouds changes occur on scales of seconds and less when viewed on scales of approximately 100m, the temporal resolution of cloud properties should be measured and characterized on second time scales. GCM time steps are typically on the order of an hour, but in order to obtain sufficient statistical representations of cloud properties in the parameterizations that are used as model inputs, averaged values of cloud properties should be calculated on time scales on the order of 10-100 s. The Holographic Airborne Rotating Lidar Instrument Experiment (HARLIE) provides exceptional temporal (100 ms) and spatial (30 m) resolution measurements of aerosol and cloud backscatter in three dimensions. HARLIE was used in a ground-based configuration in several recent field campaigns. Principal data products include aerosol backscatter profiles, boundary layer heights, entrainment zone thickness, cloud fraction as a function of altitude and horizontal wind vector profiles based on correlating the motions of clouds and aerosol structures across portions of the scan. Comparisons will be made between various cloud detecting instruments to develop a baseline performance metric.

Schwemmer, Geary K.↗

NASA NTRS2014

Understanding the Effects of Spaceflight on Head-trunk Coordination during Walking and Obstacle Avoidance

Prolonged exposure to spaceflight conditions results in a battery of physiological changes, some of which contribute to sensorimotor and neurovestibular deficits. Upon return to Earth, functional performance changes are tested using the Functional Task Test (FTT), which includes an obstacle course to observe post‐flight balance and postural stability, specifically during turning. The goal of this study was to quantify changes in movement strategies during turning events by observing the latency between head‐and‐trunk coordinated movements. It was hypothesized that subjects experiencing neurovestibular adaptations would exhibit head‐to‐trunk locking ('en bloc' movement) during turning, exhibited by a decrease in latency between head and trunk movement. FTT data samples were collected from ISS missions. Samples were analyzed three times pre‐exposure, immediately postexposure (1 day post) and 2‐to‐3 times during recovery from the microgravity environment. Two 3D inertial measurements units (XSens MTx) were attached to subjects, one on the head and one on the upper back. This study focused primarily on the yaw movements about the subject's center of rotation. Time differences (latency) between head and trunk movement were calculated at two points on the obstacle course: the first turn to enter the obstacle course (approximately 90⁰ turn) and averaged across a slalom obstacle portion, consisting of three turns (approximately three 90⁰ turns). Preliminary analysis of the data shows a trend toward decreasing head‐to‐trunk movement latency during postflight ambulation in slalom turning after reintroduction to Earth gravity in ISS astronauts. It is clear that changes in movement strategies are adopted during exposure to the microgravity environment and upon reintroduction to a gravity environment. Most ISS subjects exhibit symptoms of neurovestibular changes ('en bloc head and trunk movement) which may impact their ability to perform post‐flight functional tasks.

Madansingh, S.↗

NASA NTRS2017

Validation of a Manually Oscillating Chair for In-The-Field Assessment of Dynamic Visual Acuity on Crewmembers Within Hours of Returning From Long-Duration Spaceflight

Long-duration spaceflight results in sensorimotor adaptations, which cause functional deficits during gravitational transitions, such as landing on a planetary surface after long-duration microgravity exposure. Both the vestibular system and the central nervous system are affected by gravitational transitions. These systems are responsible for coordinating head and eye movements via the vestibulo-ocular reflex (VOR) and go through an adaptation period upon exposure to microgravity. Consequently, they must also re-adapt to Earth's gravitational environment upon landing. This re-adaptation causes decrements in gaze control and dynamic visual acuity, with crewmembers reporting oscillopsia and blurred vision caused by retinal slip, or the inability to keep an image focused on their retina. This is thought to drive motion sickness symptoms experienced by most crewmembers following landing. Retinal slip can be estimated by dynamic visual acuity (DVA); visual acuity while in motion. Previously, DVA has been assessed in the laboratory where subjects walked at 6.4 km/hr on a motorized treadmill. Using this method, Peters et al. (2011) found that DVA is worsened in astronauts by an average of 0.75 eye-chart lines one day after landing. However, it is believed that re-adaptation occurs quickly and that DVA might be worse immediately upon re-exposure to a gravitational environment. Since many crewmembers are unable to walk safely upon landing, it was necessary to develop a method for replicating the vertical head movements associated with walking. In addition, the use of a chair to imitate the head displacement caused by walking isolates eye-head interactions without allowing for trunk and lower-body compensation, as seen with treadmill walking (Mulavara & Bloomberg 2003). Therefore, a modality for assessing DVA in the field within a few hours of landing was developed. In this study, we validated the ability of a manually operated oscillating chair to reproduce the oscillatory frequency of walking on a treadmill. Healthy non-astronaut subjects (n=14) participated in one test session and completed three static (seated) and three dynamic (walking/oscillated) visual acuity tests. DVA was assessed using a motorized treadmill, an automated oscillating chair, and a manually operated chair, both developed in the Neuroscience Laboratory at JSC. The automated chair was motor-driven and set to oscillate vertically at 2 Hz with a vertical displacement of +/- 5 cm to simulate vertical translation while walking. The manually operated chair was oscillated vertically by a test operator to the beat of a metronome at 120 beats/min (2 Hz) and a vertical displacement of approximately +/- 5 cm. As the subject was oscillated, they were asked to discern the direction gap of Landolt-C optotypes of varying sizes and verbally reported the direction while an operator recorded their response using a gamepad. Subjects were outfitted with accelerometers (sampling rate = 128 Hz) on their head, trunk and lumbar spine. A fast Fourier transform was performed on the vertical trunk acceleration to compare the peak and spread of the distribution of oscillation frequencies for each oscillating condition. The spread of the frequency distribution for the manual chair was not significantly different from either the treadmill or the automated chair. However, all three conditions had similar non-zero standard error values, suggesting a variance in head movement frequency which may affect DVA. The average oscillation frequency of the manual chair (1.85 Hz) was significantly different (α=0.05) from that of treadmill walking (2.24 Hz), but not significantly different from that of the automated chair (1.85 Hz) and all three conditions had small standard errors (SEM = 0.04, 0.06, and 0.08 Hz for manual, treadmill, and automated respectively). This implies that both chairs oscillate at a frequency below that of treadmill walking, but are comparable to each other and reproducible across sessions. Additionally, DVA scores did not vary significantly across conditions. The smaller spread values of the oscillating chairs' frequencies indicated mitigation of variation induced by locomotor strategies, which enables better examination of the issue of VOR adaptation. Furthermore, due to the deconditioned state of crewmembers in the initial hours after landing, it is easier to transport a manual bouncing chair into the field and safer to perform a vision test while seated in a chair versus walking on a treadmill. Therefore, the manually oscillating chair has been deemed to meet and exceed the DVA testing capabilities previously obtained by treadmill walking.

Kreutzberg, G. A.↗

DOE OSTI2024

Analysis of the Surface Morphology and Chemical Composition of Zr-Nb3Sn Alloys with Zr Different Concentrations

The inclusion of zirconium (Zr) in niobium-tin (Nb3Sn) significantly enhances the performance of Nb3Sn radiofrequency cavities in high magnetic fields. This research project is dedicated to characterizing the surface properties and chemical composition of Zr-doped Nb3Sn. Two different concentrations of Zr were used for doping: approximately 0.5% and 24%. Various spectroscopy techniques were employed to analyze how the surface morphology and chemical composition of Nb3Sn change with increasing Zr content. The findings of this study indicate that the grain size decreases as the Zr concentration increases. In samples with 24% Zr, nanometer-sized particles, likely oxides, were observed. X-ray photoelectron spectroscopy (XPS) data revealed that the thickness of niobium oxides (NbOx) decreases with increasing Zr, while the thickness of tin oxides (SnOx) increases. Additionally, grain size distribution analysis showed that the average grain size is around 5300 nm , with a grain area density of about 165 grains/μm .

Sue, Micah↗

NASA NTRS2004

Analysis of the Variation of Energetic Electron Flux with Respect to Longitude and Distance Normal to the Magnetic Equatorial Plane for Galileo Energetic Particle Detector Data

In this study we examine ten-minute omni-directional averages of energetic electron data measured by the Galileo spacecraft Energetic Particle Detector (EPD). Count rates from electron channels B1, DC2, and DC3 are evaluated using a power law model to yield estimates of the differential electron fluxes from 1 MeV to 11 MeV at distances between 8 and 51 Jupiter radii. Whereas the orbit of the Galileo spacecraft remained close to the rotational equatorial plane of Jupiter, the approximately 11 degree tilt of the magnetic axis of Jupiter relative to its rotational axis allowed the EPD instrument to sample high energy electrons at limited distances normal to the magnetic equatorial plane. We present a Fourier analysis of the semi-diurnal variation of electron fluxes with longitude.

synchrotron radiation↗

NASA NTRS2013

Understanding the Effects of Spaceflight on Head-trunk Coordination during Walking and Obstacle Avoidance

Prolonged exposure to spaceflight conditions results in a battery of physiological changes, some of which contribute to sensorimotor and neurovestibular deficits. Upon return to Earth, functional performance changes are tested using the Functional Task Test (FTT), which includes an obstacle course to observe post‐flight balance and postural stability, specifically during turning. Aims: To quantify changes in movement strategies during turning events by observing the latency between head‐andtrunk coordinated movement. Hypothesis: It is hypothesized that subjects experiencing neurovestibular adaptations will exhibit head‐to‐trunk locking ('en bloc' movement) during turning, exhibited by a decrease in latency between head and trunk movement. Sample: FTT data samples were collected from Shuttle and ISS missions. Samples were analyzed three times pre exposure, immediately post‐exposure (0 or 1 day post) and 2‐to‐3 times during recovery from the microgravity environment. Methods: Two 3D inertial measurements units (XSens MTx) were attached to subjects, one on the head and one on the upper back. This study focused primarily on the yaw movements about the subject's center of rotation. Time differences (latency) between head and trunk movement were calculated at two points: the first turn (Fturn) to enter the obstacle course (approximately 90⁰ turn) and averaged across a slalom obstacle portion, consisting of three turns (approximately three 90⁰ turns). Results: Preliminary analysis of the data shows a trend toward decreasing head‐to‐trunk movement latency during post‐flight ambulation, after reintroduction to Earth gravity in Shuttle and ISS astronauts. Conclusion: It is clear that changes in movement strategies are adopted during exposure to the microgravity environment and upon reintroduction to a gravity environment. Some subjects exhibit symptoms of neurovestibular neuropathy ('en bloc movement') that may impact their ability to perform post‐flight functional tasks.

Madansingh, S.↗

DOE OSTI2021

LaNi x Fe 1– x O 3–δ as a Robust Redox Catalyst for CO 2 Splitting and Methane Partial Oxidation

The current study reports LaNi 0.5 Fe 0.5 O 3–δ as a robust redox catalyst for CO 2 splitting and methane partial oxidation at relatively low temperatures (~700 °C) in the context of a hybrid redox process. Specifically, perovskite-structured LaNi x Fe 1–x O 3–δ (LNFs) with nine different compositions (x = 0.05–0.5) were prepared and investigated. Among the samples evaluated, LaNi 0.4 Fe 0.6 O 3–δ and LaNi 0.5 Fe 0.5 O 3–δ showed superior redox performance, with ~90% CO 2 and methane conversions and >90% syngas selectivity. The standalone LNFs also demonstrated performance comparable to that of LNF promoted by mixed conductive Ce 0.85 Gd 0.1 Cu 0.05 O 2–δ (CGCO). Long-term testing of LaNi 0.5 Fe 0.5 O 3–δ indicated that the redox catalyst gradually loses its activity over repeated redox cycles, amounting to approximately 0.02% activity loss each cycle, averaged over 500 cycles. This gradual deactivation was found to be reversible by deep oxidation with air. Further characterizations indicated that the loss of activity resulted from a slow accumulation of iron carbide (Fe 3 C and Fe 5 C 2 ) phases, which cannot be effectively removed during the CO 2 splitting step. Reoxidation with air removed the carbide phases, increased the availability of Fe for the redox reactions via solid-state reactions with La 2 O 3 , and decreased the average crystallite size of La 2 O 3 . As a result, reactivating the redox catalyst periodically, e.g., once every 40 cycles, was shown to be highly effective, as confirmed by operating the redox catalyst over 900 cumulative cycles while maintaining satisfactory redox performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 2: Particle number and size

The use of wood as a fuel for home heating is a concern from an environmental health and safety perspective as biomass combustion appliances emit high concentrations of particulate matter. Wood burning significantly contributes to wintertime particulate matter concentrations in many states in the northern United States. Of particular concern are outdoor wood-fired hydronic heaters. These devices are concerning as they tend to have very large combustion chambers and typical use patterns can result in long periods of low output, which result in an increased particulate matter emission rate relative to high heat output operating conditions. In this study, the performance of two hydronic heaters operating under different combustion conditions, including four different heat output categories approximately corresponding to categories I–IV denoted in Environmental Protection Agency Method 28 Outdoor Wood-fired Hydronic Heaters, and during start-up and reloading events were investigated. Measurements of flue gas particulate number concentration and size for particles with aerodynamic diameters between 0.006 and 10 µm were made using a dilution sampling system. The measured particle number concentration in the flue gas was between 0.71 and 420 million particles per cubic centimeter and was dependent on fuel loading and heat output. For each hydronic heater tested, the highest average particle concentration was found at the beginning of each test during the cold-start condition. Additionally, the majority of the particles had aerodynamic diameters less than 0.100 µm (particles of this size made up between 64% and 97% of all particles) and less than 1% of all particles had aerodynamic diameters greater than 1 µm for all phases. For particles in the accumulation mode, between 0.100 and 1 µm, the mean particle diameter was dependent on fuel loading and heat output.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1995

A count probability cookbok: Spurious effects and the scaling model

We study the errors brought by finite volume effects and dilution effects on the practical determination of the count probability distribution function P(sub N)(n,l), which is the probability of having N objects in a cell of volume l cubed for a set of average number density n. Dilution effects are particularly revelant to the so-called sparse sampling strategy. This work is mainly done in the framework of the Bailan & Schaeffer scaling model, which assumes that the Q-body correlation functions obey the scaling relation Xi(sub Q)(lambda r(sub l),....lambda r(sub Q) = lambda(exp -(Q-1)gamma) Xi(sub Q)(r(sub 1),....r(sub Q)). We use three synthetic samples as references to perform our analysis: a fractal generated by a Rayleigh-Levy random walk with approximately 3 x 10(exp 4) objects, a sample dominated by a spherical power-law cluster with approximately 3 x 10(exp 4) objects and a cold dark matter (CDM) universe involving approximately 3 x 10(exp 5) matter particles.

Colombi, S.↗

NASA NTRS1994

Short term responses of nitrogen trace gas emissions to nitrogen fertilization in tropical sugar cane: Variations due to soils and management practices

Nitrogen (N) fertilization of agricultural systems is thought to be a major source of the increase in atmospheric N2O; NO emissions from soils have also been shown to increase due to N fertilization. While N fertilizer use is increasing rapidly in the developing world and in the tropics, nearly all of our information on gas emissions is derived from studies of temperate zone agriculture. Using chambers, we measured fluxes of N2O and NO following urea fertilization in tropical sugar cane systems growing on a variety of soil types in the Hawaiian Islands, USA. On the island of Maui, where urea is applied in irrigation lines and soils are mollisols and inceptisols, N2O fluxes were elevated for a week or less following fertilization; maximum average fluxes were typically less than 30 ng cm(exp -2)/ h. NO fluxes were often an order of magnitude less than N2O. Together, N2O and NO represented from 0.01 - 0.5% of the applied N. In fields on the island of Hawaii, where urea is broadcast on the surface and soils are andisols, N2O fluxes were similar in magnitude to Maui but remained elevated for much longer periods after fertilization. NO emissions were 2-5 times higher than N2O through most of the sampling periods. Together the gases loss represented approximately 1. 1 - 3% of the applied N. Laboratory studies indicate that denitrification is a critical source of N2O in Maui, but that nitrification is more important in Hawaii. Experimental studies suggest that differences in the pattern of N2O/NO and the processes producing them are a result of both carbon availability and placement of fertilizer, and that the more information-intensive fertilizer management practice results in lower emissions.

Matson, P. A.↗

DOE OSTI2023

A differentiable model of the evolution of dark matter halo concentration

ABSTRACT We introduce a new model of the evolution of the concentration of dark matter haloes, c(t). For individual haloes, our model approximates c(t) as a power law with a time-dependent index, such that at early times, concentration has a nearly constant value of c ≈ 3–4, and as cosmic time progresses, c(t) smoothly increases. Using large samples of halo merger trees taken from the Bolshoi–Planck and MultiDark Planck 2 cosmological simulations, we demonstrate that our three-parameter model can approximate the evolution of the concentration of individual haloes with a typical accuracy of 0.1 dex for $t\gtrsim 2\, {\rm Gyr}$ for all Bolshoi–Planck and MultiDark Planck 2 haloes of present-day peak mass $M_{0}\gtrsim 10^{11.5}\, {\rm M}_{\odot }$. We additionally present a new model of the evolution of the concentration of halo populations, which we show faithfully reproduces both average concentration growth and the diversity of smooth trajectories of c(t), including capturing correlations with halo mass and halo assembly history. Our publicly available source code, diffprof, can be used to generate Monte Carlo realizations of the concentration histories of cosmologically representative halo populations. diffprof is differentiable due to its implementation in the jax autodiff library, which facilitates the incorporation of our model into existing analytical halo model frameworks.

Stevanovich, Dash↗

NASA NTRS1994

The correlation function of flux-limited X-ray clusters

We show that the spatial correlation function of a flux-limited sample of X-ray-selected clusters of galaxies will exhibit a correlation scale that is smaller than the correlation scale of a volume-limited, richness-limited sample of comparable apparent spatial density. The flux-limited sample contains clusters of different richnesses at different distances: poor groups are found nearby and rich clusters at greater distances. Since the cluster correlation strength is known to increase with richness, the flux-limited sample averages over the correlations of poor and rich clusters. On the other hand, a volume-limited, richness-limited sample has a minimum richness threshold, and a constant mixture of richnesses with redshift. Using the observed correlation scale for rich (R greater than or equal to 1) clusters, r(sub 0)(R greater than or equal to 1) = 21 +/- 2 Mpc/h, that was determined from previous volume-limited studies, we derive for the Roentgen Satellite (ROSAT) flux-limited X-ray cluster sample r(sub 0) (flux-limited) approximately equals 14 Mpc/h, in agreement with the recently observed value of 13.7 +/- 2.3 Mpc/h.

Bahcall, Neta A.↗

NASA NTRS1984

Coronal mass ejections observed during the solar maximum mission - Latitude distribution and rate of occurrence

Sixty-five coronal mass ejections have been identified in a systematic examination of white-light coronal images obtained between March and September 1980 by the coronagraph/polarimeter flown on the solar maximum mission spacecraft. These ejections were more uniformly distributed in position angle (or 'projected' solar latitude) than the similar events observed during the Skylab mission in 1973-1974; 27 percent of the solar maximum mission mass ejections were centered at positions more than 45 deg from the solar equator. The average rate of occurrence of the observed mass ejections for the entire solar maximum mission epoch, based on the assumption that one coronagraph image per spacecraft orbit is sufficient for detection, was 0.9 + or 0.15 per 24-hour day. Application of the same sampling assumption to the Skylab data set leads to a rate of 0.75 per 24-hour day and thus a change in this rate from the Skylab era (on the declining phase of sunspot cycle 20) to solar maximum mission (near the maximum of sunspot cycle 21) of only approximately 20 percent.

Hundhausen, A. J.↗

NASA NTRS1989

Fluctuating pressures measured beneath a high-temperature, turbulent boundary layer on a flat plate at Mach number of 5

Fluctuating pressures were measured beneath a Mach 5, turbulent boundary layer on a flat plate with an array of piezoresistive sensors. The data were obtained with a digital signal acquisition system during a test run of 4 seconds. Data sampling rate was such that frequency analysis up to 62.5 kHz could be performed. To assess in situ frequency response of the sensors, a specially designed waveguide calibration system was employed to measure transfer functions of all sensors and related instrumentation. Pressure time histories were approximated well by a Gaussian prohibiting distribution. Pressure spectra were very repeatable over the array span of 76 mm. Total rms pressures ranged from 0.0017 to 0.0046 of the freestream dynamic pressure. Streamwise, space-time correlations exhibited expected decaying behavior of a turbulence generated pressure field. Average convection speed was 0.87 of freestream velocity. The trendless behavior with sensor separation indicated possible systematic errors.

Parrott, Tony L.↗

NASA NTRS2006

Precipitation and Latent Heating Distributions from Satellite Passive Microwave Radiometry: Improved Method and Uncertainties - Part 1

A revised Bayesian algorithm for estimating surface rain rate, convective rain proportion, and latent heating profiles from satellite-borne passive microwave radiometer observations over ocean backgrounds is described. The algorithm searches a large database of cloud-radiative model simulations to find cloud profiles that are radiatively consistent with a given set of microwave radiance measurements. The properties of these radiatively consistent profiles are then composited to obtain best estimates of the observed properties. The revised algorithm is supported by an expanded and more physically consistent database of cloud-radiative model simulations. The algorithm also features a better quantification of the convective and nonconvective contributions to total rainfall, a new geographic database, and an improved representation of background radiances in rain-free regions. Bias and random error estimates are derived from applications of the algorithm to synthetic radiance data, based upon a subset of cloud-resolving model simulations, and from the Bayesian formulation itself. Synthetic rain-rate and latent heating estimates exhibit a trend of high (low) bias for low (high) retrieved values. The Bayesian estimates of random error are propagated to represent errors at coarser time and space resolutions, based upon applications of the algorithm to TRMM Microwave Imager (TMI) data. Errors in TMI instantaneous rain-rate estimates at 0.5 -resolution range from approximately 50% at 1 mm/h to 20% at 14 mm/h. Errors in collocated spaceborne radar rain-rate estimates are roughly 50%-80% of the TMI errors at this resolution. The estimated algorithm random error in TMI rain rates at monthly, 2.5deg resolution is relatively small (less than 6% at 5 mm day.1) in comparison with the random error resulting from infrequent satellite temporal sampling (8%-35% at the same rain rate). Percentage errors resulting from sampling decrease with increasing rain rate, and sampling errors in latent heating rates follow the same trend. Averaging over 3 months reduces sampling errors in rain rates to 6%-15% at 5 mm day.1, with proportionate reductions in latent heating sampling errors.

Olson, William S.↗

DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗