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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Microphysics in Goddard Multi-Scale Modeling Systems

Advances in computing power allow atmospheric prediction and general circulation models to be run at progressively finer scales of resolution, using increasingly more sophisticated physical parameterizations. The representation of cloud microphysical processes is one of key components of these models. In addition, over the past decade both research and operational numerical weather prediction models have started using more complex microphysical schemes that were originally developed for high-resolution cloud-resolving models (CRMs). In the paper, we described different microphysics schemes that are used in Goddard Multi-scale Modeling System. There are three major models, Goddard Cumulus Ensemble (GCE), NASA Unified Weather Research Forecast (NU-WRF) and Multi-scale Modeling Framework (MMF) model, in this modeling system. The microphysics schemes are Goddard three class ice (3ICE) and four class (4ICE) scheme, Morrison two moments (2M) 3ICE, Colorado State University Regional Atmospheric Modeling System (RAMS) 2M five class ice (5ICE) and spectral bin microphysics schemes. The performance of these schemes are examined and compared with radar and satellite observation. In addition, the inter-comparison with different microphysics schemes are conducted. Current and future observations needed for microphysics schemes evaluation as well as major characteristics of current microphysics are discussed.

Tao, W.-K.↗
NASA NTRS2018

The Role of Atmospheric Teleconnections and Local Forcings in Predicting Greenland Ice Sheet Surface Mass Loss

In recent decades, the Arctic climate has experienced substantial climactic change, including significant decreases in both sea ice extent and Greenland Ice Sheet (GrIS) surface mass balance. These trends are overlain by substantial interannual variability in atmospheric circulation driven by large-scale atmospheric teleconnection patterns. In addition, there is evidence to suggest that the removal of Arctic sea ice can alter local atmospheric circulation through increased air temperature, clouds, and water vapor, which may contribute to increased surface melting on the GrIS. Here, we seek to characterize how these processes are linked to Greenland Ice Sheet surface mass loss and constrain how the representation of these forcings can impact the prediction of meltwater runoff within the NASA Goddard Earth Observing System Model (GEOS) seasonal-to-subseasonal forecasting system (S2S v2.1). To do this, we use a combination of the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) reanalysis product, retrospective seasonal forecasts from the GEOS S2S v2.1, and independent GEOS simulations. Results from MERRA-2 reanalysis indicate that the negative phase of the North Atlantic Oscillation (NAO) results in warm surface air temperatures and reduced precipitation across Greenland, both of which act to enhance summer ice surface mass losses. When compared with MERRA-2, retrospective forecasts from the GEOS S2S v2.1 system effectively reproduce the pattern of summer GrIS surface mass loss and demonstrate reasonable skill in predicting the magnitude of meltwater runoff at leads of 1 to 3 months. However, during periods with a strong negative NAO, ice sheet surface mass balance is substantially underestimated. This pattern is also associated with an underprediction of the Greenland Blocking Index height and over prediction of sea ice extent, suggesting that both local and non-local forcings may play a role in the reduced prediction skill during these periods. Using both retrospective forecasts and independent simulations, we characterize the relative importance of local and non-local mechanisms in driving summer GrIS

Andrews, Lauren C.↗
DOE OSTI2020

A joint role for forced and internally-driven variability in the decadal modulation of global warming

Despite the observed monotonic increase in greenhouse-gas concentrations, global mean temperature displays important decadal fluctuations typically attributed to both external forcing and internal variability. Here, we provide a robust quantification of the relative contributions of anthropogenic, natural, and internally-driven decadal variability of global mean sea surface temperature (GMSST) by using a unique dataset consisting of 30-member large initial-condition ensembles with five Earth System Models (ESM-LE). We present evidence that a large fraction (~29–53%) of the simulated decadal-scale variance in individual timeseries of GMSST over 1950–2010 is externally forced and largely linked to the representation of volcanic aerosols. Comparison with the future (2010–2070) period suggests that external forcing provides a source of additional decadal-scale variability in the historical period. Given the unpredictable nature of future volcanic aerosol forcing, it is suggested that a large portion of decadal GMSST variability might not be predictable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

MULTICOM2 open-source protein structure prediction system powered by deep learning and distance prediction

Protein structure prediction is an important problem in bioinformatics and has been studied for decades. However, there are still few open-source comprehensive protein structure prediction packages publicly available in the field. In this paper, we present our latest open-source protein tertiary structure prediction system—MULTICOM2, an integration of template-based modeling (TBM) and template-free modeling (FM) methods. The template-based modeling uses sequence alignment tools with deep multiple sequence alignments to search for structural templates, which are much faster and more accurate than MULTICOM1. The template-free (ab initio or de novo) modeling uses the inter-residue distances predicted by DeepDist to reconstruct tertiary structure models without using any known structure as template. In the blind CASP14 experiment, the average TM-score of the models predicted by our server predictor based on the MULTICOM2 system is 0.720 for 58 TBM (regular) domains and 0.514 for 38 FM and FM/TBM (hard) domains, indicating that MULTICOM2 is capable of predicting good tertiary structures across the board. It can predict the correct fold for 76 CASP14 domains (95% regular domains and 55% hard domains) if only one prediction is made for a domain. The success rate is increased to 3% for both regular and hard domains if five predictions are made per domain. Moreover, the prediction accuracy of the pure template-free structure modeling method on both TBM and FM targets is very close to the combination of template-based and template-free modeling methods. This demonstrates that the distance-based template-free modeling method powered by deep learning can largely replace the traditional template-based modeling method even on TBM targets that TBM methods used to dominate and therefore provides a uniform structure modeling approach to any protein. Finally, on the 38 CASP14 FM and FM/TBM hard domains, MULTICOM2 server predictors (MULTICOM-HYBRID, MULTICOM-DEEP, MULTICOM-DIST) were ranked among the top 20 automated server predictors in the CASP14 experiment. After combining multiple predictors from the same research group as one entry, MULTICOM-HYBRID was ranked no. 5. The source code of MULTICOM2 is freely available at https://github.com/multicom-toolbox/multicom/tree/multicom_v2.0 .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Tuning chemical precompression: Theoretical design and crystal chemistry of novel hydrides in the quest for warm and light superconductivity at ambient pressures

Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is demonstrated in the recent identification of several superconducting hydrides with T c s approaching room temperature. We start with an overview of the computational procedures for predicting stable structures and estimating their propensity for superconductivity. A survey of phases with high T c reveals some common structural features that appear conducive to the strong coupling of the electronic structure with atomic vibrations that leads to superconductivity. We discuss the stability and superconducting properties of phases containing two of these—molecular H 2 units mixed with atomic H and hydrogenic clathrate-like cages—as well as more unique motifs. Lastly, we argue that ternary hydride phases, whose exploration is still in its infancy, are a promising route to achieve simultaneous superconductivity at high temperatures and stability at low pressures. Several ternary hydrides arise from the addition of a third element to a known binary hydride structure through site mixing or onto a new site, and several more are based on altogether new structural motifs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

PFLOTRAN 5

PFLOTRAN leverages massively parallel, high performance computing to simulate large-scale non-isothermal multiphase flow, multicomponent reactive transport and electrical resistivity tomography (ERT) problems in the subsurface environment. Researchers have employed PFLOTRAN to simulate these Earth system processes on leadership class supercomputers for over two decades. The code is designed to predict the future estate of environmental systems and better inform stakeholders in the regulatory decision making process (e.g., fate of contaminants, long-term stewardship for nuclear waste, impact of climate change, etc.). A diverse team of scientists oversees PFLOTRAN development and maintenance under an open-source licensing agreement and manages contributions from an international community of researchers.

Hammond, Glenn↗
NASA NTRS1987

Transport models for numerical forecast

The explosive growth of computing power, coupled with scientific and technological emphasis on a national scale, has led to significant major advances in operational numerical weather prediction (NWP) during the last two decades. There are about half a dozen major centers around the world running global NWP models operationally. Many more countries have operational hemispheric or limited-area models which provide weather forecasts. The global models typically have several hundred kilometer resolution, while the limited-area models usually have horizontal spacing of 50 to 100 km. Given the pace of burgeoning growth in this area, it seems warranted to occasionally take an overview of aspects of the field common to all modelers. Here, a brief look is taken at the nature of subgrid scale turbulence transport parameterization, and some of the difficulties pertaining thereto, with particular emphasis on operational NWP models.

Burk, Stephen D.↗
NASA NTRS1992

Global change data sets: Excerpts from the Master Directory, version 2.0

The recent awakening to the reality of human-induced changes to the environment has resulted in an organized effort to promote global change research. The goal of this research as outlined by NASA's Earth System Science Committee (Earth System Science: A closer View, 1988) is to understand the entire Earth system on a global scale by describing how its component parts and their interactions have evolved, how they function, and how they may be expected to evolve on all timescales. The practical result is the capacity to predict that evolution over the next decade to century. Key variables important for the study of global change include external forcing factors (solar radiance, UV flux), radiatively and chemically important trace species (CO2, CH4, N2O, etc.), atmospheric response variables (temperature, pressure, winds), landsurface properties (river run-off, snow cover, albedo, soil moisture, vegetation cover), and oceanic variables (sea surface temperature, sea ice extent, sea level ocean wind stress, currents, chlorophyll, biogeochemical fluxes). The purpose of this document is to identify existing data sets available (both remotely sensed and in situ data) covering some of these variables. This is not intended to be a complete list of global change data, but merely a highlight of what is available. The information was extracted from the Master Directory (MD), an on-line scientific data information service which may be used by any researcher. This report contains the coverage dates for the data sets, sources (satellites, instruments) of the data and where they are archived.

Beier, Joy↗
NASA NTRS1993

Advanced air traffic management

Air traffic worldwide continues to grow, and this growth is predicted to continue in the coming decades. Air traffic management (ATM) systems in several parts of the world have now reached their operating limits. The external symptoms of this are increases in the number of delays experienced by the system, and a rise in the frequency of near-misses. If the ATM system fails to develop to provide more capacity, then the result will be a decrease in safety levels, and increasing delays, or a limit on the number of permitted aircraft operations.

Wangermann, J. P.↗
NASA NTRS1993

Thermophysical property sensitivity effects in steel solidification

The simulation of advanced solidification processes via digital computer techniques has gained widespread acceptance during the last decade or so. Models today can predict transient temperature fields, fluid flow fields, important microstructural parameters, and potential defects in castings. However, the lack of accurate thermophysical property data on important industrial alloys threatens to limit the ability of manufacturers to fully capitalize on the technology's benefits. A study of the sensitivity of one such numerical model of a steel plate casting to imposed variations in the data utilized for the thermal conductivity, specific heat, density, and heat of fusion is described. The sensitivity of the data's variability is characterized by its effects on the net solidification time of various points along the centerline of the plate casting. Recommendations for property measurements are given and the implications of data uncertainty for modelers are discussed.

Overfelt, Tony↗
NASA NTRS2001

A Moderate Resolution View of the Spectral Absorption of Clouds

Some of the first evidence of a cloud absorption anomaly came from retrievals of cloud droplet size using measured multispectral cloud reflectance and in situ microphysical measurements. It was found that spectra computed from the measured droplet size or, equivalently, effective radius inverted from the reflectance measurements disagreed in such a way that suggested there was more absorption in cloud than predicted by theory. During the past decade new evidence of a cloud absorption anomaly has emerged from broadband solar flux measurements from above and below clouds. Based on these findings new field campaigns were devised to specifically address this problem. The most recent of these, the Atmospheric Radiation Measurement (ARM) Enhanced Shortwave Experiment II (ARESEII), included measurements of upwelling and downwelling moderate resolution (10 nm) solar irradiance spectra from above and below cloud. During this talk we will briefly summarize the advantages and limitations of these spectrally resolved measurements compared to the more standard broadband flux. We will focus on cloudy atmosphere results from the ARESEII field study and compare them to theoretical spectra from three independent models.

Pilewskie, Peter↗
NASA NTRS2002

Ozone Layer Observations

The US National Aeronautics and Space Administration (NASA) has been monitoring the ozone layer from space using optical remote sensing techniques since 1970. With concern over catalytic destruction of ozone (mid-1970s) and the development of the Antarctic ozone hole (mid-1980s), long term ozone monitoring has become the primary focus of NASA's series of ozone measuring instruments. A series of TOMS (Total Ozone Mapping Spectrometer) and SBUV (Solar Backscatter Ultraviolet) instruments has produced a nearly continuous record of global ozone from 1979 to the present. These instruments infer ozone by measuring sunlight backscattered from the atmosphere in the ultraviolet through differential absorption. These measurements have documented a 15 Dobson Unit drop in global average ozone since 1980, and the declines in ozone in the antarctic each October have been far more dramatic. Instruments that measure the ozone vertical distribution, the SBUV and SAGE (Stratospheric Aerosol and Gas Experiment) instruments for example, show that the largest changes are occurring in the lower stratosphere and upper troposphere. The goal of ozone measurement in the next decades will be to document the predicted recovery of the ozone layer as CFC (chlorofluorocarbon) levels decline. This will require a continuation of global measurements of total column ozone on a global basis, but using data from successor instruments to TOMS. Hyperspectral instruments capable of measuring in the UV will be needed for this purpose. Establishing the relative roles of chemistry and dynamics will require instruments to measure ozone in the troposphere and in the stratosphere with good vertical resolution. Instruments that can measure other chemicals important to ozone formation and destruction will also be needed.

McPeters, Richard↗
NASA NTRS2016

Monitoring Interannual Variation in Global Crop Yield Using Long-Term AVHRR and MODIS Observations

Advanced Very High Resolution Radiometer (AVHRR) and Moderate Resolution Imaging Spectroradiometer (MODIS) data have been extensively applied for crop yield prediction because of their daily temporal resolution and a global coverage. This study investigated global crop yield using daily two band Enhanced Vegetation Index (EVI2) derived from AVHRR (1981-1999) and MODIS (2000-2013) observations at a spatial resolution of 0.05deg (approx.5 km). Specifically, EVI2 temporal trajectory of crop growth was simulated using a hybrid piecewise logistic model (HPLM) for individual pixels, which was used to detect crop phenological metrics. The derived crop phenology was then applied to calculate crop greenness defined as EVI2 amplitude and EVI2 integration during annual crop growing seasons, which was further aggregated for croplands in each country, respectively. The interannual variations in EVI2 amplitude and EVI2 integration were combined to correlate to the variation in cereal yield from 1982-2012 for individual countries using a stepwise regression model, respectively. The results show that the confidence level of the established regression models was higher than 90% (P value < 0.1) in most countries in the northern hemisphere although it was relatively poor in the southern hemisphere (mainly in Africa). The error in the yield predication was relatively smaller in America, Europe and East Asia than that in Africa. In the 10 countries with largest cereal production across the world, the prediction error was less than 9% during past three decades. This suggests that crop phenology-controlled greenness from coarse resolution satellite data has the capability of predicting national crop yield across the world, which could provide timely and reliable crop information for global agricultural trade and policymakers.

Crop phenology↗
NASA NTRS2017

Kinetic Damage from Meteorites

Comparing the natural meteorite flux at the Earth's surface to that of space debris, reentering debris is approx. 2 orders of magnitude less of a kinetic hazard at all but the very largest (and therefore rarest) sizes compared to natural impactors. Debris re-entries over several metric tonnes are roughly as frequent as natural impactors, but the survival fraction is expected to be much higher. Kinetic hazards from meteorites are very small, with only one recorded (indirect) injury reported. We expect fatalities to be even more rare, on the order of one person killed per several millennia. That several reports exist of small fragments/sand hitting people during meteorite falls is consistent with our prediction that this should occur every decade or so.

Cooke, W.↗
NASA NTRS2015

Advanced Computational Modeling Approaches for Shock Response Prediction

Motivation: (1) The activation of pyroshock devices such as explosives, separation nuts, pin-pullers, etc. produces high frequency transient structural response, typically from few tens of Hz to several hundreds of kHz. (2) Lack of reliable analytical tools makes the prediction of appropriate design and qualification test levels a challenge. (3) In the past few decades, several attempts have been made to develop methodologies that predict the structural responses to shock environments. (4) Currently, there is no validated approach that is viable to predict shock environments overt the full frequency range (i.e., ~100 Hz to 10 kHz). Scope: (1) Model, analyze, and interpret space structural systems with complex interfaces and discontinuities, subjected to shock loads. (2) Assess the viability of a suite of numerical tools to simulate transient, non-linear solid mechanics and structural dynamics problems, such as shock wave propagation.

Derkevorkian, Armen↗
NASA NTRS2017

Kinetic Damage from Meteorites

Comparing the natural meteorite flux at the Earth's surface to that of space debris, re-entering debris is ~2 orders of magnitude less of a kinetic hazard at all but the very largest (and therefore rarest) sizes compared to natural impactors. Debris re-entries over several metric tonnes are roughly as frequent as natural impactors, but the survival fraction is expected to be much higher. Kinetic hazards from meteorites are very small, with only one recorded (indirect) injury reported. We expect fatalities to be even more rare, on the order of one person killed per several millennia. That several reports exist of small fragments/sand hitting people during meteorite falls is consistent with our prediction that this should occur every decade or so.

Cooke, W.↗
NASA NTRS2017

Decadal Polar Motion of the Earth Excited by the Convective Outer Core From Geodynamo Simulations

Long time geodetic observation records show that the orientation of the Earth's rotation axis with respect to the terrestrial reference frame, or polar motion, changes on a broad range of timescales. Apart from external torques from the luni-solar tides, these changes are excited by interactions among different components of the Earth system. The convective fluid outer core has long been conjectured a likely contributor to the observed polar motion on timescales upward of decades, such as the 30 year Markowitz wobble. We investigated the electromagnetic coupling scenario across the core-mantle boundary via numerical geodynamo simulation for different geodynamo parameters (Rayleigh numbers and magnetic Rossby numbers). Our simulated polar motion varies strongly with the dynamo parameters, while its excitation on decadal timescales appear to converge asymptotically within the adopted range of numerical Rossby numbers. Three strongest asymptotic modes emerge from numerical results, with periods around 30, 40, and 60 years for the prograde excitation and around 24, 30, and 60 years for the retrograde excitation. Their amplitudes are all larger than 5 times 10 (sup minus 8), or approximately 10 milliseconds of arc.The results suggest that the electromagnetic core-mantle coupling could explain a substantial portion, if not all, of the observed decadal polar motion. In particular, the predicted 60 year polar motion deserves special attention for future observations and studies.

Kuang, W.↗
NASA NTRS2020

The Fast Radio Burst Luminosity Function and Death Line in the Low-Twist Magnetar Model

We explore the burst energy distribution of fast radio bursts(FRBs)in the low-twist magnetar model ofWadiasingh & Timokhin(WT19). Motivated by the power-lawfluence distributions of FRB121102, we proposean elementary model for the FRB luminosity function of individual repeaters with an inversion protocol thatdirectly relates the power-law distribution index of magnetar short burstfluences to that for FRBs. The protocolindicates that the FRB energy scales virtually linearly with crust/field dislocation amplitude, if magnetar shortbursts prevail in the magnetoelastic regime. Charge starvation in the magnetosphere during bursts(required inWT19)for individual repeaters implies the predicted burstfluence distribution is narrow,3 decades for yieldingstrains and oscillation frequencies feasible in magnetar crusts. Requiring magnetic confinement and chargestarvation, we obtain a death line for FRBs, which segregates magnetars from the normal pulsar population,suggesting only the former will host recurrent FRBs. We convolve the burst energy distribution for individualmagnetars to define the distribution of luminosities in evolved magnetar populations. The broken power-lawluminosity function’s low-energy character depends on the population model, while the high-energy index tracesthat of individual repeaters. Independent of the evolved population, the broken power-law isotropic-equivalentenergy/luminosity function peaks at∼1037–1040erg with a low-energy cutoff at∼1037erg. Lastly, we considerthe localfluence distribution of FRBs andfind that it can constrain the subset of FRB-producing magnetarprogenitors. Our model suggests that improvements in sensitivity may reveal aflattening of the global FRBfluencedistribution and saturation in FRB rates.

Cosmology↗