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All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

How Well Do Satellite AOD Observations Represent the Spatial and Temporal Variability of PM2.5 Concentration for the United States?

Due to their extensive spatial coverage, satellite Aerosol Optical Depth (AOD) observations have been widely used to estimate and predict surface PM2.5 concentrations. While most previous studies have focused on establishing relationships between collocated, hourly or daily AOD and PM2.5 measurements, in this study, we instead focus on the comparison of the large-scale spatial and temporal variability between satellite AOD and PM2.5 using monthly mean measurements. A newly developed spectral analysis technique e Combined Maximum Covariance Analysis (CMCA) is applied to Moderate Resolution Imaging Spectroradiometer (MODIS), Multi-angle Imaging Spectroradiometer (MISR), Sea-viewing Wide Field-of-view Sensor (SeaWiFS) and Ozone Monitoring Instrument (OMI) AOD datasets and Environmental Protection Agency (EPA) PM2.5 data, in order to extract and compare the dominant modes of variability. Results indicate that AOD and PM2.5 agree well in terms of interannual variability. An overall decrease is found in both AOD and PM2.5 across the United States, with the strongest signal over the eastern US. With respect to seasonality, good agreement is found only for Eastern US, while for Central and Western US, AOD and PM2.5 seasonal cycles are largely different or even reversed. These results are verified using Aerosol Robotic Network (AERONET) AOD observations and differences between satellite and AERONET are also examined. MODIS and MISR appear to have the best agreement with AERONET. In order to explain the disagreement between AOD and PM2.5 seasonality, we further use Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) extinction profile data to investigate the effect of two possible contributing factors, namely aerosol vertical distribution and cloud-free sampling. We find that seasonal changes in aerosol vertical distribution, due to the seasonally varying mixing height, is the primary cause for the AOD and PM2.5 seasonal discrepancy, in particular, the low AOD but high PM2.5 observed during the winter season for Central and Western US. In addition, cloud-free sampling by passive sensors also induces some bias in AOD seasonality, especially for the Western US, where the largest seasonal change in cloud fraction is found. The seasonal agreement between low level (below 500 m AGL), all sky CALIOP AOD and PM2.5 is significantly better than column AOD from MODIS, MISR, SeaWiFS and OMI. In particular, the correlation between low level, all sky AOD and PM2.5 seasonal cycles increases to above 0.7 for Central and Western US, as opposed to near zero or negative correlation for column, clear sky AOD. This result highlights the importance of accounting for the seasonally varying aerosol profiles and cloud-free sampling bias when using column AOD measurements to infer surface PM2.5 concentrations.

MODIS (radiometry)↗
DOE OSTI2017

Search for new phenomena with the $M_{\mathrm {T2}}$ variable in the all-hadronic final state produced in proton–proton collisions at $\sqrt{s} = 13$ $\,\text {TeV}$

A search for new phenomena is performed using events with jets and significant transverse momentum imbalance, as inferred through the $M_{\mathrm {T2}}$ variable. The results are based on a sample of proton–proton collisions collected in 2016 at a center-of-mass energy of 13 $\,\text {TeV}$ with the CMS detector and corresponding to an integrated luminosity of 35.9 $\,\text {fb}^\text {-1}$ . No excess event yield is observed above the predicted standard model background, and the results are interpreted as exclusion limits at 95% confidence level on the masses of predicted particles in a variety of simplified models of R-parity conserving supersymmetry. Depending on the details of the model, 95% confidence level lower limits on the gluino (light-flavor squark) masses are placed up to 2025 (1550) $\,\text {GeV}$ . Mass limits as high as 1070 (1175) $\,\text {GeV}$ are set on the masses of top (bottom) squarks. Information is provided to enable re-interpretation of these results, including model-independent limits on the number of non-standard model events for a set of simplified, inclusive search regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Classical combinatorial optimization scaling for random Ising models on 2D heavy-hex graphs

Motivated by near term quantum computing hardware limitations, combinatorial optimization problems that can be addressed by current quantum algorithms and noisy hardware with little or no overhead are used to probe capabilities of quantum algorithms such as the quantum approximate optimization algorithm. In this study, a specific class of near term quantum computing hardware defined combinatorial optimization problems, Ising models on heavy-hex graphs both with and without geometrically local cubic terms, are examined for their classical computational hardness via empirical computation time scaling quantification. Specifically the time-to-solution (TTS) metric using the classical heuristic simulated annealing is measured for finding optimal variable assignments (ground states), as well as the time required for the optimization software Gurobi to find an optimal variable assignment. Because of the sparsity of these Ising models, the classical algorithms are able to find optimal solutions efficiently even for large instances (i.e. 100 000 spin variables). The Ising models both with and without geometrically local cubic terms exhibit average-case linear-time or weakly quadratic scaling when solved exactly using Gurobi, and the Ising models with no cubic terms show evidence of exponential-time TTS scaling when sampled using simulated annealing. These findings point to the necessity of developing and testing more complex, namely more densely connected, optimization problems in order for quantum computing to ever have a practical advantage over classical computing. Our results are another illustration that different classical algorithms can indeed have exponentially different running times, thus making the identification of the best practical classical technique important in any quantum computing vs. classical computing comparison.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Insights into the excited state dynamics of Fe( ii ) polypyridyl complexes from variable-temperature ultrafast spectroscopy

In order to better define the nature of the nuclear coordinate associated with excited state dynamics in first-row transition metal chromophores, variable-temperature ultrafast time-resolved absorption spectroscopy has been used to determine activation parameters associated with ground state recovery in a series of low-spin Fe( ii ) polypyridyl complexes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

COMPASS-FME Synoptic Sites Level 1 Sensor Data v1-2

This is the version 1-2 Level 1 (L1) data release for COMPASS-FME environmental sensors located at our synoptic field sites. COMPASS-FME is studying sites in two distinct regions, the Chesapeake Bay and the Western Lake Erie Basin. We established the network at seven "synoptic" (observational) sites along the Chesapeake Bay and Lake Erie coastlines, collectively generating over three million observations per month, to track and comprehend environmental changes where land and water intersect. Additionally, the two regions provide an interesting contrast of saltwater and freshwater coasts that allow us to differentiate the impacts of inundation and coastal water chemistries in two nationally important coastal systems.L1 data are close to raw, but are units-transformed and have out-of-instrument-bounds and out-of-service flags added. Duplicates and missing data are removed but otherwise these data are not filtered, and have not been subject to any additional algorithmic or human QA/QC. Any scientific analyses of L1 data should be performed with care. **This dataset will be updated quarterly with new data for the duration of the project**This dataset includes:- An overall dataset README file that describes the current version, gives citation and contact information, etc.- Site- and year-specific folders, each holding up to 12 CSV (comma separated value) data files for each site and plot in that year.- Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, as well as a general description of the site.- Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are normally logged every 15 minutes. Please see v1-2 Synoptic L1 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

COMPASS-FME Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) Experiment Level 1 Sensor Data v1-2

This is the version 1-2 Level 1 (L1) data release for COMPASS-FME environmental sensors located at our Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) experimental site. This manipulative, ecosystem-scale TEMPEST experiment addresses the potential for freshwater and estuarine-water disturbance events to alter tree function, species composition, and ecosystem processes in a deciduous coastal forest in MD, USA. The experiment uses a large-unit (2000 m2), un-replicated experimental design, with three 50 m × 40 m plots serving as control, freshwater, and estuarine-water treatments.L1 data are close to raw, but are units-transformed and have out-of-instrument-bounds and out-of-service flags added. Duplicates and missing data are removed but otherwise these data are not filtered, and have not been subject to any additional algorithmic or human QA/QC. Any scientific analyses of L1 data should be performed with care. **This dataset will be updated quarterly with new data for the duration of the project**This dataset includes:- An overall dataset README file that describes the current version, gives citation and contact information, etc.- Site- and year-specific folders, each holding up to 12 CSV (comma separated value) data files for each site and plot in that year.- Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, detailed flood times, as well as a general description of the site.- Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are normally logged every 15 minutes.Please see v1-2 TEMPEST L1 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning.The TEMPEST flood events occurred on the following dates. They lasted for ~10 hours each day and delivered ~80,000 gallons to each plot; many data streams are available at 1 or 5 minute frequency during these periods.* Tests: Aug 25 (fresh plot) and Sep 9 (salt plot), 2021* TEMPEST 1: June 22, 2022* TEMPEST 2: June 6-7, 2023* TEMPEST 3: June 11-13, 2024

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

COMPASS-FME Synoptic Sites Level 1 Sensor Data v2-1

This is the version 2-1 Level 1 (L1) data release for COMPASS-FME environmental sensors located at our synoptic field sites. COMPASS-FME is studying sites in two distinct regions, the Chesapeake Bay and the Western Lake Erie Basin. We established the network at seven "synoptic" (observational) sites along the Chesapeake Bay and Lake Erie coastlines, collectively generating over three million observations per month, to track and comprehend environmental changes where land and water intersect. Additionally, the two regions provide an interesting contrast of saltwater and freshwater coasts that allow us to differentiate the impacts of inundation and coastal water chemistries in two nationally important coastal systems. L1 data are close to raw, but are units-transformed and have out-of-instrument-bounds, out-of-service, and outlier flags added. Duplicates and missing data are removed but otherwise these data are not filtered, and have not been subject to any additional algorithmic or human QA/QC. Any scientific analyses of L1 data should be performed with care. **This dataset will be updated quarterly with new data for the duration of the project** This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding up to 12 CSV (comma separated value) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are normally logged every 15 minutes. Please see v2-0 Synoptic L1 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning. This dataset was updated 2026-03-12: (i) data now go through 2025-12-31 (previous end was 2025-06-30) and (ii) dataset and file names updated to “…v2-1” (previously was “v2-0”).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

Sensitivity of Tropospheric Ozone Over the Southeast USA to Dry Deposition

Dry deposition (DD) is a major loss process for tropospheric ozone and some reactive nitrogen and carbon precursors. We investigate the response of summertime ozone and its production chemistry over the Southeast United States (USA) to variability in this sink. Turning off DD of oxidized nitrogen, ozone, or all species over the United States in the Geophysical Fluid Dynamics Laboratory AM3 model increases regional mean surface ozone by 5, 18, or 25 ppb, respectively. Additional sensitivity simulations demonstrate that, assuming linearity, surface ozone has a similar sensitivity to ozone DD as to NOx emissions. Trends in ozone production efficiency derived from observed relationships between ozone and precursor oxidation products may not solely reflect precursor emission changes if ozone DD varies (e.g., with meteorology). We conclude that DD variability merits consideration when interpreting observed ozone trends. Quantifying the impact of changes in sinks versus sources will require long‐term DD measurements across the region of interest.

dry deposition↗
NASA NTRS1973

Ratemeter

An instantaneous reading tachometer in which reoccurring events to be measured in rate, trigger a threestate timing generator in which the first two states are of fixed duration and the third state is of variable duration is described. An electrical decay circuit is set to a reference level by the second state and the third state causes this reference level to decay until the reoccurrence of an event. This triggers a new first state which in turn triggers a sample and hold circuit to hold the decayed level. The decayed level is amplified and provided as an output indicative of the instantaneous rate of occurence of the last two successive events.

Currie, J. R.↗
DOE OSTI2022

stochprop Documentation (Release 1.0)

Simulations of infrasonic propagation in the atmosphere typically utilize a single atmospheric specification describing the acoustic sound speed, ambient winds, and density as a function of altitude. Due to the dynamic and sparsely sampled nature of the atmosphere, there is a notable amount of uncertainty in the atmospheric state at a given location and time so that a more robust analysis of infrasonic propagation requires inclusion of this uncertainty. This Python library, stochprop, has been implemented using methods developed jointly by infrasound scientists at Los Alamos National Laboratory (LANL) and the University of Mississippi’s National Center for Physical Acoustics (NCPA). This software library includes methods to quantify variability in the atmospheric state, identify typical seasonal variability in the atmospheric state and generate suites of representative atmospheric states during a given season, as well as perform uncertainty analysis on a specified atmospheric state given some level of uncertainty. These methods have been designed to interface between propagation modeling capabilities such as InfraGA/GeoAc and NCPAprop and signal analysis methods in the LANL InfraPy tool.

58 GEOSCIENCES↗
NASA NTRS2016

Remotely Sensed Northern Vegetation Response to Changing Climate: Growing Season and Productivity Perspective

Vegetation growing season and maximum photosynthetic state determine spatiotemporal variability of seasonal total gross primary productivity of vegetation. Recent warming induced impacts accelerate shifts on growing season and physiological status over Northern vegetated land. Thus, understanding and quantifying these changes are very important. Here, we first investigate how vegetation growing season and maximum photosynthesis state are evolved and how such components contribute on inter-annual variation of seasonal total gross primary productivity. Furthermore, seasonally different response of northern vegetation to changing temperature and water availability is also investigated. We utilized both long-term remotely sensed data to extract larger scale growing season metrics (growing season start, end and duration) and productivity (i.e., growing season summed vegetation index, GSSVI) for answering these questions. We find that regionally diverged growing season shift and maximum photosynthetic state contribute differently characterized productivity inter-annual variability and trend. Also seasonally different response of vegetation gives different view of spatially varying interaction between vegetation and climate. These results highlight spatially and temporally varying vegetation dynamics and are reflective of biome-specific responses of northern vegetation to changing climate.

Climate↗
NASA NTRS1977

Shuttle program: Ground tracking data program document shuttle OFT launch/landing

The equations for processing ground tracking data during a space shuttle ascent or entry, or any nonfree flight phase of a shuttle mission are given. The resulting computer program processes data from up to three stations simultaneously: C-band station number 1; C-band station number 2; and an S-band station. The C-band data consists of range, azimuth, and elevation angle measurements. The S-band data consists of range, two angles, and integrated Doppler data in the form of cycle counts. A nineteen element state vector is used in Kalman filter to process the measurements. The acceleration components of the shuttle are taken to be independent exponentially-correlated random variables. Nine elements of the state vector are the measurement bias errors associated with range and two angles for each tracking station. The biases are all modeled as exponentially-correlated random variables with a typical time constant of 108 seconds. All time constants are taken to be the same for all nine state variables. This simplifies the logic in propagating the state error covariance matrix ahead in time.

Lear, W. M.↗
DOE OSTI2019

Inclusive search for supersymmetry in pp collisions at $ \sqrt{s}=13 $ TeV using razor variables and boosted object identification in zero and one lepton final states

An inclusive search for supersymmetry (SUSY) using the razor variables is performed using a data sample of proton-proton collisions corresponding to an integrated luminosity of 35.9 fb$^{-1}$, collected with the CMS experiment in 2016 at a center-of-mass energy of $\sqrt{s} =$ 13 TeV. The search looks for an excess of events with large transverse energy, large jet multiplicity, and large missing transverse momentum. The razor kinematic variables are sensitive to large mass differences between the parent particle and the invisible particles of a decay chain and help to identify the presence of SUSY particles. The search covers final states with zero or one charged lepton and features event categories divided according to the presence of a high transverse momentum hadronically decaying W boson or top quark, the number of jets, the number of b-tagged jets, and the values of the razor kinematic variables, in order to separate signal from background for a broad range of SUSY signatures. The addition of the boosted W boson and top quark categories within the analysis further increases the sensitivity of the search, particularly to signal models with large mass splitting between the produced gluino or squark and the lightest SUSY particle. Furthermore, the analysis is interpreted using simplified models of $R$-parity conserving SUSY, focusing on gluino pair production and top squark pair production. Limits on the gluino mass extend to 2.0 TeV, while limits on top squark mass reach 1.14 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

The evidence for clumpy accretion in the Herbig Ae star HR 5999

Analysis of IUE high- and low-dispersion spectra of the young Herbig Ae star HR 5999 (HD 144668) covering 1978-1992 revealed dramatic changes in the Mg II h and k (2795.5, 2802.7 A) emission profiles, changes in the column density and distribution in radial velocity of accreting gas, and flux in the Ly(alpha), O I, and C IV emission lines, which are correlated with the UV excess luminosity. Variability in the spectral type inferred from the UV spectral energy distribution, ranging from A5 IV-III in high state to A7 III in the low state, was also observed. The trend of earlier inferred spectral type with decreasing wavelength and with increasing UV continuum flux has previously been noted as a signature of accretion disks in lower mass pre-main sequence stars (PMS) and in systems undergoing FU Orionis-type outbursts. Our data represent the first detection of similar phenomena in an intermediate mass (M greater than or equal to 2 solar mass) PMS star. Recent IUE spectra show gas accreting toward the star with velocities as high as plus 300 km/s, much as is seen toward beta Pic, and suggest that we also view this system through the debris disk. The absence of UV lines with the rotational broadening expected given the optical data (A7 IV, V sini=180 plus or minus 20 km/s for this system) also suggests that most of the UV light originates in the disk, even in the low continuum state. The dramatic variability in the column density of accreting gas, is consistent with clumpy accretion, such as has been observed toward beta Pic, is a hallmark of accretion onto young stars, and is not restricted to the clearing phase, since detectable amounts of accretion are present for stars with 0.5 Myr less than t(sub age) less than 2.8 Myr. The implications for models of beta Pic and similar systems are briefly discussed.

Perez, M. R.↗
NASA NTRS1994

The evidence for clumpy accretion in the Herbig Ae star HR 5999

Analysis of IUE high- and low-dispersion spectra of the young Herbig Ae star HR 5999 (HD 144668) covering 1978-1992 has revealed dramatic changes in the Mg II h and k (2795.5, 2802.7 A) emission profiles, changes in the column density and distribution in radial velocity of accreting gas, and flux in the Ly(alpha), O I and C IV emission lines, which are correlated with the UV excess luminosity. We also observe variability in the spectral type inferred from the UV spectral energy distribution, ranging from A5 IV-III in high state to A7 III in the low state. The trend of earlier inferred spectral type with decreasing wavelength and with increasing UV continuum flux has previously been noted as a signature of accretion disks in lower mass pre-main sequence stars (PMS) and in systems undergoing FU Orionis-type outbursts. Our data represent the first detection of similar phenomena in an intermediate mass (M equal to or greater than 2 solar mass) PMS star. Recent IUE spectra show gas accreting toward the star with velocities as high as +300 km/s, much as is seen toward beta Pic, and suggest that we also view this system through the debris disk. The absence of UV lines with the rotational broadening expected given the optical data (A7 IV, upsilon sin i = 180 plus or minus 20 km/s) for this system also suggests that most of the UV light originates in the disk, even in the low continuum state. The dramatic variability in the column density of accreting gas, consistent with clumpy accretion, such as has been observed toward beta Pic, is a hallmark of accretion onto young stars, and is not restricted to the clearing phase, since detectable amounts of accretion are present for stars, and is not restricted to the clearing phase, since detectable amounts of accretion are present for stars with 0.5 less than t(sub age) less than 2.8 Myr. The implications for models of beta Pic and similar systems are briefly discussed.

Perez, M. R.↗
NASA NTRS2016

Quantifying PM2.5-Meteorology Sensitivities in a Global Climate Model

Climate change can influence fine particulate matter concentrations (PM2.5) through changes in air pollution meteorology. Knowledge of the extent to which climate change can exacerbate or alleviate air pollution in the future is needed for robust climate and air pollution policy decision-making. To examine the influence of climate on PM2.5, we use the Geophysical Fluid Dynamics Laboratory Coupled Model version 3 (GFDL CM3), a fully-coupled chemistry-climate model, combined with future emissions and concentrations provided by the four Representative Concentration Pathways (RCPs). For each of the RCPs, we conduct future simulations in which emissions of aerosols and their precursors are held at 2005 levels while other climate forcing agents evolve in time, such that only climate (and thus meteorology) can influence PM2.5 surface concentrations. We find a small increase in global, annual mean PM2.5 of about 0.21 micro-g/cu m3 (5%) for RCP8.5, a scenario with maximum warming. Changes in global mean PM2.5 are at a maximum in the fall and are mainly controlled by sulfate followed by organic aerosol with minimal influence of black carbon. RCP2.6 is the only scenario that projects a decrease in global PM2.5 with future climate changes, albeit only by -0.06 micro-g/cu m (1.5%) by the end of the 21st century. Regional and local changes in PM2.5 are larger, reaching upwards of 2 micro-g/cu m for polluted (eastern China) and dusty (western Africa) locations on an annually averaged basis in RCP8.5. Using multiple linear regression, we find that future PM2.5 concentrations are most sensitive to local temperature, followed by surface wind and precipitation. PM2.5 concentrations are robustly positively associated with temperature, while negatively related with precipitation and wind speed. Present-day (2006-2015) modeled sensitivities of PM2.5 to meteorological variables are evaluated against observations and found to agree reasonably well with observed sensitivities (within 10e50% over the eastern United States for several variables), although the modeled PM2.5 is less sensitive to precipitation than in the observations due to weaker convective scavenging. We conclude that the hypothesized "climate penalty" of future increases in PM2.5 is relatively minor on a global scale compared to the influence of emissions on PM2.5 concentrations.

PM2.5↗
NASA NTRS2015

Contribution of Phenological and Physiological Variations on Northern Vegetation Productivity Changes over Last Three Decades

Plant phenology and maximum photosynthetic state determine spatiotemporal variability of gross primary productivity (GPP) of vegetation. Recent warming induced impacts accelerate shifts of phenology and physiological status over Northern vegetated land. Thus, understanding and quantifying these changes are very important. Here, we investigate 1) how vegetation phenology and physiological status (maximum photosynthesis) are evolved over last three decades and 2) how such components (phenology and physiological status) contribute on inter-annual variation of the GPP during the last three decades. We utilized both long-term remotely sensed (GIMMS (Global Inventory Modeling and Mapping Studies), NDVI3g (Normalized Difference Vegetation Index 3rd generation) and MODIS (Moderate Resolution Imaging Spectroradiometer)) to extract larger scale phenology metrics (growing season start, end and duration); and productivity (i.e., growing season integrated vegetation index, GSIVI) to answer these questions. For evaluation purpose, we also introduced field-measured phenology and productivity datasets (e.g., FLUXNET) and possible remotely-sensed and modeled metrics at continental and regional scales. From this investigation, we found that onset of the growing season has advanced by 1.61 days per decade and the growing season end has delayed by 0.67 days per decade over the circumpolar region. This asymmetric extension of growing season results in a longer growing-season trend (2.96 days per decade) and widespread increasing vegetation-productivity trend (2.96 GSIVI per decade) over Northern land. However, the regionally-diverged phenology shift and maximum photosynthetic state contribute differently characterized productivity, inter-annual variability and trend. We quantified that about 50 percent, 13 percent and 6.5 percent of Northern land's inter-annual variability are dominantly controlled by the onset of the growing season, the end of the growing season and the maximum photosynthetic state, respectively. Productivity characterization over the other approximately 30 percent region has been driven by these co-dominant drivers. Our study clearly shows that regionally different contribution of phenological and physiological components on characterizing vegetation production over the last three decades.

productivity↗
DOE OSTI2024

Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables

In this study, we present a graph neural network-based learning approach using an autoencoder setup to derive low-dimensional variables from features observed in experimental crystal structures. These variables are then biased in enhanced sampling to observe state-to-state transitions and reliable thermodynamic weights. Our approach uses simple convolution and pooling methods. To verify the effectiveness of our protocol, we examined the nucleation of various allotropes and polymorphs of iron and glycine from their molten states. Our graph latent variables when biased in well-tempered metadynamics consistently show transitions between states and achieve accurate free energy calculations in agreement with experiments, both of which are indicators of dependable sampling. This underscores the strength and promise of our graph neural net variables for improved sampling. Furthermore, the protocol shown here should be applicable for other systems and with other sampling methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗