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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

STOCK: Structure mapper and online coarse-graining kit for molecular simulations

We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DL_CGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be provided by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Fluid Dynamics Effects on Microstructure Prediction in Single Laser Tracks for Additive Manufacturing

The Laser Powder Bed Fusion Additive Manufacturing (LPBFAM) is one of the most important processes for the production of lightweight, cost-effective, complex, and high-performance enduse parts. At present, the cost and time associated with LPBFAM process development is very high due to a lack of fundamental process understanding. In this project, a multi-physics model was developed on a highly parallel open-source code, Truchas, with the ultimate goal of providing experimentally validated process maps for tailoring microstructure to achieve desired performance for LPBFAM. As a critical step towards fully LPBFAM modeling, modeling of single-track laser fusion (STLF) were conducted. Multi-physics simulations were conducted using Truchas for STLF by considering heat transfer, phase-change, fluid dynamics, surface tension phenomena, and evaporation. In order to assess the effect of the fluid dynamics on the solidification and ensuing microstructure, a heat transfer-and-solidification-only (HTS) model and a fully coupled heat-transfer-solidification and fluid-dynamics (HTS-FD) model were considered. In the HTS_FD model, the fluid flow was considered to be laminar while the molten alloy surface is assumed to be flat and non-deformable. This study is one the first attempt to understand the effect of the fluid flow on microstructure in STLF and LPBFAM. The results show that the fluid flow affects the solidification and ensuing microstructure in STLF. In order to validate Truchas for STLF and LPBFAM modeling, experimental data, which was obtained at GE Global Research (GEGR) for liquid pool shape and microstructure, were compared with those from numerical simulation results. For the keyhole regime case, numerical simulation results indicate that the melt-pool shape was typical to that of the conduction case with very large deviations from the measured melt-pool depths. Two sensitivity studies were conducted by varying the evaporation flux and the surface tension coefficient at fixed laser absorptivities of 0.5 and 0.3, respectively. The minimum value for the overall combined error, between the calculated values with the HTS_FD model and measured values for both the width and height of the melt-pool, was attained for a surface tension coefficient of -0.75e-4 N/m. An analytical solidification model for the columnar-to-equiaxed transition (CET) in rapid solidification was used to assess the microstructure variation within the melt-pool. From numerical simulation results, thermal gradient, G, and solidification velocity, V, were obtained in order to predict the microstructure type (e.g., dendritic, cellular). For the fluid-flow HTS_FD model, G was found to exhibit a maximum at the extremity of the solidified pool (i.e., at the free surface). By contrast, for HTS simulations, G was found to exhibit a maximum around the entire edge of the solidified pool. For the HTS_FD simulations, the minimum values of the cooling rate, GV, were found to be approximately half than their corresponding values for HTS simulations. By contrast with the min GV values, the maximum values for GV were found to occur for the HTS_FD simulations. Thus, HTS_FD simulations were found to exhibit a wider range of cooling rates than the HTS simulations. Concerning the solidification maps, the variation of the solidification velocity, V, as function of the thermal gradient, G, was obtained. It was found that the fluid flow model results (HTS_FD) exhibited an increased spread in the V(G) variation within the melt pool with respect to the HTS model results (without the fluid flow). A preliminary correlation model for the primary dendrite arm spacing (PDAS) based on a power law dependence on thermal gradient and solidification velocity was used to estimate PDAS from HTS and HTS_FD simulations. For low laser powers and low laser speeds, the PDAS obtained 6 with the fluid dynamics model (HTS_FD) was larger by more than 30% with respect to the PDAS calculated with the simple HTS model. In the second part of the project, fifty-seven simulations were conducted in order to obtain data on microstructure variables that can be used for process map development. In order to cover the entire processing space, thirty-three cases were selected STLF process simulations at six power levels and six laser scanning speeds. The 57 STLF process simulations were conducted as follows: 33 simulations with the heat-transfer-only (HTS) model and 24 simulations with the fluid flow model (HTS_FD). The solidification map data shows that for all simulations, a columnar dendritic microstructure would be expected. It was found that the minimum, average, and maximum thermal gradient exhibit exponential variations with respect to a process variable defined as the ratio between the power and square root of scan speed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Testing the lognormality of the galaxy and weak lensing convergence distributions from Dark Energy Survey maps

It is well known that the probability distribution function (PDF) of galaxy density contrast is approximately lognormal; whether the PDF of mass fluctuations derived from weak lensing convergence (kappa_WL) is lognormal is less well established. We derive PDFs of the galaxy and projected matter density distributions via the Counts in Cells (CiC) method. We use maps of galaxies and weak lensing convergence produced from the Dark Energy Survey (DES) Science Verification data over 139 deg^2. We test whether the underlying density contrast is well described by a lognormal distribution for the galaxies, the convergence and their joint PDF. We confirm that the galaxy density contrast distribution is well modeled by a lognormal PDF convolved with Poisson noise at angular scales from 10-40 arcmin (corresponding to physical scales of 3-10 Mpc). We note that as kappa_WL is a weighted sum of the mass fluctuations along the line of sight, its PDF is expected to be only approximately lognormal. We find that the kappa_WL distribution is well modeled by a lognormal PDF convolved with Gaussian shape noise at scales between 10 and 20 arcmin, with a best-fit chi^2/DOF of 1.11 compared to 1.84 for a Gaussian model, corresponding to p-values 0.35 and 0.07 respectively, at a scale of 10 arcmin. Above 20 arcmin a simple Gaussian model is sufficient. The joint PDF is also reasonably fitted by a bivariate lognormal. As a consistency check we compare the variances derived from the lognormal modelling with those directly measured via CiC. Our methods are validated against maps from the MICE Grand Challenge N-body simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Comprehensive analysis of glucose and xylose metabolism in Escherichia coli under aerobic and anaerobic conditions by 13 C metabolic flux analysis

Glucose and xylose are the two most abundant sugars derived from the breakdown of lignocellulosic biomass. While aerobic glucose metabolism is relatively well understood in E. coli, until now there have been only a handful of studies focused on anaerobic glucose metabolism and no 13 C-flux studies on xylose metabolism. In the absence of experimentally validated flux maps, constraint-based approaches such as MOMA and RELATCH cannot be used to guide new metabolic engineering designs. In this work, we have addressed this critical gap in current understanding by performing comprehensive characterizations of glucose and xylose metabolism under aerobic and anaerobic conditions, using recent state-of-the-art techniques in 13 C metabolic flux analysis ( 13 C-MFA). Specifically, we quantified precise metabolic fluxes for each condition by performing parallel labeling experiments and analyzing the data through integrated 13C-MFA using the optimal tracers [1,2- 13 C]glucose, [1,6- 13 C]glucose, [1,2- 13 C]xylose and [5- 13 C]xylose. We also quantified changes in biomass composition and confirmed turnover of macromolecules by applying [U- 13 C]glucose and [U-13C]xylose tracers. We demonstrate that under anaerobic growth conditions there is significant turnover of lipids and that a significant portion of CO 2 originates from biomass turnover. Using knockout strains, we also demonstrate that β-oxidation is critical for anaerobic growth on xylose. Quantitative analysis of co-factor balances (NADH/FADH2, NADPH, and ATP) for different growth conditions provided new insights regarding the interplay of energy and redox metabolism and the impact on E. coli cell physiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Machine learning-enabled phenotyping for GWAS and TWAS of WUE traits in 869 field-grown sorghum accessions

Abstract Sorghum (Sorghum bicolor) is a model C4 crop made experimentally tractable by extensive genomic and genetic resources. Biomass sorghum is studied as a feedstock for biofuel and forage. Mechanistic modeling suggests that reducing stomatal conductance (gs) could improve sorghum intrinsic water use efficiency (iWUE) and biomass production. Phenotyping to discover genotype-to-phenotype associations remains a bottleneck in understanding the mechanistic basis for natural variation in gs and iWUE. This study addressed multiple methodological limitations. Optical tomography and a machine learning tool were combined to measure stomatal density (SD). This was combined with rapid measurements of leaf photosynthetic gas exchange and specific leaf area (SLA). These traits were the subject of genome-wide association study and transcriptome-wide association study across 869 field-grown biomass sorghum accessions. The ratio of intracellular to ambient CO2 was genetically correlated with SD, SLA, gs, and biomass production. Plasticity in SD and SLA was interrelated with each other and with productivity across wet and dry growing seasons. Moderate-to-high heritability of traits studied across the large mapping population validated associations between DNA sequence variation or RNA transcript abundance and trait variation. A total of 394 unique genes underpinning variation in WUE-related traits are described with higher confidence because they were identified in multiple independent tests. This list was enriched in genes whose Arabidopsis (Arabidopsis thaliana) putative orthologs have functions related to stomatal or leaf development and leaf gas exchange, as well as genes with nonsynonymous/missense variants. These advances in methodology and knowledge will facilitate improving C4 crop WUE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Unified Metric for Fast Frequency Response in Low-Inertia Power Systems

Future power systems with more inverter-based resources (IBRs), will be vulnerable to frequency decline contingencies. Fast frequency response (FFR) provided by IBRs is a good candidate to arrest frequency excursions. Diverse types of FFR have been proposed, and some have been deployed in our power systems. Without a unified quantification of FFR, it is hard for the grid operators to compare and fully leverage the FFR capabilities of IBRs. This work introduces a potential unified metric that quantifies two key characteristics of FFR and describes its application to three prevailing FFR types. We then use metric-to-frequency mapping to validate the accuracy of the metric in predicting the impact of a given FFR on the trajectory of a frequency event. The results show that the proposed metric is simple yet accurately captures the ability of diverse forms of FFR to improve system frequency dynamics.

effective inertia↗
DOE OSTI2026

Water Observations of Flow/No-Flow for the East-Taylor Watershed, Colorado (June-July 2025 and 2026)

This dataset provides multi-year, ground-truth visual observations of surface water flow/no-flow conditions within the East-Taylor Watershed, Colorado, collected during June and July of 2025 and 2026. In June and July 2025, on-the-ground visual observations of flow/no-flow were collected as part of the Watershed Function Scientific Focus Area (SFA) and Rocky Mountain Biological Laboratory (RMBL) Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign (further details are provided within the CHESS Project Description). We obtained 377 water observations of flow/no-flow within the East-Taylor Watershed, Colorado. These ground-truth observations were collected to validate classification maps from remote sensing data and model results within the East-Taylor Watershed. In 2025, flow/no-flow measurements were collected using a field-based app for the CHESS Campaign (Zerion iForm). Within the field app, a water observation form was created to collect coordinates and metadata about the observation. Information collected for the water observation points included information about visually-assessed streamflow presence/absence (standard question obtained from Colorado State University’s StreamTracker project), flow estimate, stream or ponded area width, canopy cover, manganese films, iron seeps, and beaver activity. For 2025 water observations, this dataset contains: (1) a data file with the water observations and coordinates (2025_Water_Observations.csv); (2) a Keyhole Markup Language Zipped (KMZ) with the water observation locations and metadata (2025_Water_Observations_Locations.kmz); (3) photos (.jpg and .jpeg) of the water observation points, organized by location, contained within 2025_Water_Observations_FieldPhotographs.zip file; and (4) water observation protocols and figures (2025_Water_Observation_Protocols.pdf). In June and July 2026, on-the-ground visual observations of flow/no-flow were collected as part of the Watershed Function SFA project. We obtained 365 water observations of flow/no-flow within the East-Taylor Watershed, Colorado. The 2026 observations focused on collecting repeat measurements at the 2025 flow/no-flow observation locations conducted as part of the CHESS campaign. These ground-truth observations were collected to understand differences in flow/no-flow in 2026, given the unprecedented 2026 drought in Colorado. In 2026, flow/no-flow measurements were collected using ArcGIS (Geographic Information System) Survey123. Within the field app, a water observation form was created to collect coordinates and metadata about the observation. Information collected for the water observation points included repeat information from the 2025 water observation effort, including visually-assessed streamflow presence/absence (standard question obtained from Colorado State University’s StreamTracker project), flow estimate, stream or ponded area width, canopy cover, manganese films, iron seeps, beaver activity, and a new metadata component of estimated stream depth (for select locations). For 2026 water observations, this dataset contains: (1) a data file with the water observations and coordinates (2026_Water_Observations.csv); (2) a Keyhole Markup Language Zipped (KMZ) with the water observation locations and metadata (2026_Water_Observations_Locations.kmz); (3) photos (.jpg) of the water observation points, organized by location, contained within 2026_Water_Observations_FieldPhotographs.zip file; and (4) water observation protocols and figures (2026_Water_Observation_Protocols.pdf). For 2025 and 2026 water observations, this dataset contains: (1) a location metadata file (locations.csv); (6) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and (7) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. 2026-09-02: This dataset was updated to include 2026 water observation measurements. The 2025 observation files were also updated to ensure a consistent file naming convention across water observation years.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2025

Combining genome-wide association studies and expression quantitative trait nucleotide mapping with molecular and genetic validations to identify transcriptional networks regulating drought tolerance in Populus

Objectives: (i). To deploy a large-scale experimental drought trial for up to 1000 unique genotypes of Populus equipping the sites with controlled irrigation and drought treatments that are fully automated and monitored. FULLY COMPLETED (ii) To test the hypothesis that a suite of traits identified for drought tolerance in P. nigra can be measured in drought and control treatments in the wide germplasm collection of P. trichocarpa. FULLY COMPLETED (iii) To use established and novel GWAS model approaches to identify gene loci linked to drought tolerance traits on interest in P. trichocarpa. FULLY COMPLETED (iv) To undertake comparative analysis of GWAS results for drought tolerance traits in P. nigra and P. trichocarpa. PARTIALLY COMPLETED – remains active (v) Using RNAseq in P. trichocarpa, in droughted and control treatments to identify cis- and trans-regulated eQTN. FULLY COMPLETED (vi) Validate up to 50 cis-QTNs, from network hubs using transient protoplast assays. FULLY COMPLETED (vii) To establish Agrobacterium-based gene editing protocols in Populus. FULLY COMPLETED (viii) To utilize early leads from previous research to investigate at least 6 candidate genes for drought tolerance in Populus. FULLY COMPLETED (ix) To validate up to 20 candidate genes for drought tolerance in P. trichocarpa refined from the long-list tested in the transient assays for cis-acting hub gene targets. PARTIALLY COMPLETED- remains active.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Meterwavelength single-pulse polarimetric emission survey

We have conducted the Meterwavelength Single-pulse Polarimetric Emission Survey to study the radio emission properties of normal pulsars. A total of 123 pulsars with periods between 0.1 and 8.5 s were observed in the survey at two different frequencies: 105 profiles at 333 MHz, 118 profiles at 618 MHz, and 100 pulsars at both. In this work we concentrate primarily on the time-averaged properties of the pulsar emission. The measured widths of the pulsar profiles in our sample usually exhibit the radius-to-frequency mapping. We validate the existence of lower bounds for the distribution of profile widths with pulsar period (P), which is seen for multiple definitions of the width, namely, a lower boundary line (LBL) at 2.°7P {sup −0.5} with width measured at 50% level of profile peak, an LBL at 5.°7 P {sup −0.5} for 10% level of peak, and an LBL at 6.°3P {sup −0.5} for width defined as 5σ above the baseline level. In addition, we have measured the degree of linear polarization in the average profile of pulsars and confirmed their dependence on pulsar spin-down energy loss ( E-dot ). The single-pulse polarization data show interesting trends, with the polarization position angle (PPA) distribution exhibiting the simple rotating vector model for high- E-dot pulsars, while the PPA becomes more complex for medium- and low- E-dot pulsars. The single-pulse total intensity data are useful for studying a number of emission properties from pulsars like subpulse drifting, nulling, and mode changing, which are being explored in separate works.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

CMB-S4: Forecasting Constraints on Primordial Gravitational Waves

CMB-S4—the next-generation ground-based cosmic microwave background (CMB) experiment—is set to significantly advance the sensitivity of CMB measurements and enhance our understanding of the origin and evolution of the universe. Among the science cases pursued with CMB-S4, the quest for detecting primordial gravitational waves is a central driver of the experimental design. This work details the development of a forecasting framework that includes a power-spectrum-based semianalytic projection tool, targeted explicitly toward optimizing constraints on the tensor-to-scalar ratio, r, in the presence of Galactic foregrounds and gravitational lensing of the CMB. This framework is unique in its direct use of information from the achieved performance of current Stage 2–3 CMB experiments to robustly forecast the science reach of upcoming CMB-polarization endeavors. The methodology allows for rapid iteration over experimental configurations and offers a flexible way to optimize the design of future experiments, given a desired scientific goal. To form a closed-loop process, we couple this semianalytic tool with map-based validation studies, which allow for the injection of additional complexity and verification of our forecasts with several independent analysis methods. We document multiple rounds of forecasts for CMB-S4 using this process and the resulting establishment of the current reference design of the primordial gravitational-wave component of the Stage-4 experiment, optimized to achieve our science goals of detecting primordial gravitational waves for r > 0.003 at greater than 5σ, or in the absence of a detection, of reaching an upper limit of r < 0.001 at 95% CL.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Unified Metric for Fast Frequency Response in Low-Inertia Power Systems: Preprint

Future power system with more inverter-based resources (IBRs) is vulnerable to the frequency-decline contingency. Fast frequency response (FFR) provided by IBRs is a good candidate to arrest the frequency excursion. Diverse types of FFRs have been integrated into the power system. Without a unified quantification of FFRs, it is hard for the grid operators to fully leverage the FFR capabilities of IBRs. This work introduces potential unified metrics of prevailing FFRs. We utilized the metric-to-frequency (M2F) mapping to validate the accuracy of the metrics. The results show the proposed metric to be simple yet accurate.

effective inertia↗
DOE OSTI2017

Baryon Acoustic Oscillations reconstruction with pixels

Gravitational non-linear evolution induces a shift in the position of the baryon acoustic oscillations (BAO) peak together with a damping and broadening of its shape that bias and degrades the accuracy with which the position of the peak can be determined. BAO reconstruction is a technique developed to undo part of the effect of non-linearities. We present and analyse a reconstruction method that consists of displacing pixels instead of galaxies and whose implementation is easier than the standard reconstruction method. We show that this method is equivalent to the standard reconstruction technique in the limit where the number of pixels becomes very large. This method is particularly useful in surveys where individual galaxies are not resolved, as in 21cm intensity mapping observations. We validate this method by reconstructing mock pixelated maps, that we build from the distribution of matter and halos in real- and redshift-space, from a large set of numerical simulations. We find that this method is able to decrease the uncertainty in the BAO peak position by 30-50% over the typical angular resolution scales of 21 cm intensity mapping experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Validation of SE-EPI-based T2 mapping for characterization of prostate cancer: a new method compared with the traditional CPMG method

Purpose: We aim to compare the results of spin echo–echo planar imaging (SE-EPI)-based T2 mapping with those of the conventional Carr–Purcell–Meiboom–Gill (CPMG) method and to investigate the potential validity of SE-EPI-T2 mapping for the characterization of prostate cancer (PCa). Methods: Our retrospective study included 42 PCa patients and 42 noncancer patients who underwent 3.0T MRI with b values ranging from 0 to 2000 s/mm{sup 2} and echo times (TEs) ranging from 32 to 100 ms before biopsies. Bland–Altman analysis was used to compare the agreement between the two methods. The correlations between CPMG-T2 values and SE-EPI-T2 values at different b values were determined by Spearman’s rho analysis or Pearson analysis. The Mann–Whitney U test and two-sample t tests were used to analyze the differences between the cancerous and noncancerous groups. Results: Substantial agreement regarding the measurements was observed between the two methods. The average correlation between the CPMG-T2 values and SE-EPI-T2 values was moderate and positive, and the best correlations were found at b = 200 s/mm{sup 2} in the noncancer group (r = 0.557, P = 0.000) and at b = 100 s/mm{sup 2} in the cancer group (r = 0.537, P = 0.000). In addition, statistically significant differences were found between the noncancer and cancer groups in T2 values and ADC values (diff TEs) (P = 0.000). Conclusions: Substantial agreement in the measurements was found between the SE-EPI method and CPMG method. SE-EPI-based T2 mapping has potential clinical value for the prostate and can be considered an alternative to the traditional CPMG-T2 mapping method.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Long-Term Post-Disturbance Forest Recovery in the Greater Yellowstone Ecosystem Analyzed Using Landsat Time Series Stack

Forest recovery from past disturbance is an integral process of ecosystem carbon cycles, and remote sensing provides an effective tool for tracking forest disturbance and recovery over large areas. Although the disturbance products (tracking the conversion from forest to non-forest type) derived using the Landsat Time Series Stack-Vegetation Change Tracker (LTSS-VCT) algorithm have been validated extensively for mapping forest disturbances across the United States, the ability of this approach to characterize long-term post-disturbance recovery (the conversion from non-forest to forest) has yet to be assessed. Here in this study, the LTSS-VCT approach was applied to examine long-term (up to 24 years) post-disturbance forest spectral recovery following stand-clearing disturbances (fire and harvests) in the Greater Yellowstone Ecosystem (GYE). Using high spatial resolution images from Google Earth, we validated the detectable forest recovery status mapped by VCT by year 2011. Validation results show that the VCT was able to map long-term post-disturbance forest recovery with overall accuracy of ~80% for different disturbance types and forest types in the GYE. Harvested areas in the GYE have higher percentages of forest recovery than burned areas by year 2011, and National Forests land generally has higher recovery rates compared with National Parks. The results also indicate that forest recovery is highly related with forest type, elevation and environmental variables such as soil type. Findings from this study can provide valuable insights for ecosystem modeling that aim to predict future carbon dynamics by integrating fine scale forest recovery conditions in GYE, in the face of climate change. Lastly, with the availability of the VCT product nationwide, this approach can also be applied to examine long-term post-disturbance forest recovery in other study regions across the U.S.

1988 Yellowstone Fires↗
DOE OSTI2017

Polder maps: Improving OMIT maps by excluding bulk solvent

The crystallographic maps that are routinely used during the structure-solution workflow are almost always model-biased because model information is used for their calculation. As these maps are also used to validate the atomic models that result from model building and refinement, this constitutes an immediate problem: anything added to the model will manifest itself in the map and thus hinder the validation. OMIT maps are a common tool to verify the presence of atoms in the model. The simplest way to compute an OMIT map is to exclude the atoms in question from the structure, update the corresponding structure factors and compute a residual map. It is then expected that if these atoms are present in the crystal structure, the electron density for the omitted atoms will be seen as positive features in this map. This, however, is complicated by the flat bulk-solvent model which is almost universally used in modern crystallographic refinement programs. This model postulates constant electron density at any voxel of the unit-cell volume that is not occupied by the atomic model. Consequently, if the density arising from the omitted atoms is weak then the bulk-solvent model may obscure it further. A possible solution to this problem is to prevent bulk solvent from entering the selected OMIT regions, which may improve the interpretative power of residual maps. This approach is called a polder (OMIT) map. Polder OMIT maps can be particularly useful for displaying weak densities of ligands, solvent molecules, side chains, alternative conformations and residues both in terminal regions and in loops. As a result, the tools described in this manuscript have been implemented and are available in PHENIX .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evaluating Class 6 Delivery Truck Fuel Economy and Emissions Using Vehicle System Simulations for Conventional and Hybrid Powertrains and Co-Optima Fuel Blends

The US Department of Energy’s Co-Optimization of Engine and Fuels Initiative (Co-Optima) investigated how unique properties of bio-blendstocks considered within Co-Optima help address emissions challenges with mixing controlled compression ignition (i.e., conventional diesel combustion) and enable advanced compression ignition modes suitable for implementation in a diesel engine. Additionally, the potential synergies of these Co-Optima technologies in hybrid vehicle applications in the medium- and heavy-duty sector was also investigated. In this work, vehicles system were simulated using the Autonomie software tool for quantifying the benefits of Co-Optima engine technologies for medium-duty trucks. A Class 6 delivery truck with a 6.7 L diesel engine was used for simulations over representative real-world and certification drive cycles with four different powertrains to investigate fuel economy, criteria emissions, and performance. Comparisons were made between ultralow-sulfur diesel and a blend of 25% hexyl hexanoate with diesel. Model validation data were informed by 2019 model year Cummins ISB 6.7 L diesel engine maps and transient validation data in a pre-production hybrid configuration and a direct dyno coupled configuration with diesel fuel and a blend of 25% hexyl hexanoate with diesel.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Mapping Lake Sturgeon Spawning Habitat in the Upper Tennessee River using Side-Scan Sonar

Abstract The Lake Sturgeon Acipenser fulvescens is a fish species that was once dispersed widely throughout the Mississippi River drainage but was largely extirpated from the southern portions of its range by overfishing and habitat degradation. There is an ongoing restoration effort to reestablish the Lake Sturgeon to rivers of the southeastern United States. Reintroduced juvenile Lake Sturgeon now occupy several reservoirs separated from each other by hydroelectric dams along the upper Tennessee River. To complete their life history, Lake Sturgeon will migrate upriver from reservoir habitats to more lotic habitats and spawn over coarse rocky substrate, even in the tailwaters of impassable dams. Using low-cost, consumer-grade, side-scan sonar and a GIS, we mapped the substrate of four tailwaters that may be future spawning locations for Lake Sturgeon. We used video imagery collected from random locations within the mapped areas to validate our digitization of sonar imagery. We calculated the area of four substrate classes displayed in the maps to evaluate that aspect of the suitability of each of the tailwaters for Lake Sturgeon spawning. The revised maps showed that the best spawning substrate (unembedded, coarse, rocky substrate, 6–25 cm in diameter) comprised 17.0–30.5% of the total area mapped at each tailwater, while the least suitable substrate class (fine sediment, <0.2 cm in diameter) comprised 6.2–30.7% of the mapped areas. Our results suggest that any future spawning events by Lake Sturgeon below each of these dams are likely to encounter some suitable spawning substrate patches, while management opportunities exist to supplement tailwater areas with suitable spawning substrate. Received March 11, 2016; accepted May 30, 2016 Published online August 31, 2016

Walker, Daniel J.↗