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DOE OSTI2021

Bacterial xylan utilization regulons: systems for coupling depolymerization of methylglucuronoxylans with assimilation and metabolism

Abstract Bioconversion of lignocellulosic resources offers an economically promising path to renewable energy. Technological challenges to achieving bioconversion include the development of cost-effective processes that render the cellulose and hemicellulose components of these resources to fermentable hexoses and pentoses. Natural bioprocessing of the hemicellulose fraction of lignocellulosic biomass requires depolymerization of methylglucuronoxylans. This requires secretion of endoxylanases that release xylooligosaccharides and aldouronates. Physiological, biochemical, and genetic studies with selected bacteria support a process in which a cell-anchored multimodular GH10 endoxylanase catalyzes release of the hydrolysis products, aldotetrauronate, xylotriose, and xylobiose, which are directly assimilated and metabolized. Gene clusters encoding intracellular enzymes, including α-glucuronidase, endoxylanase, β-xylosidase, ABC transporter proteins, and transcriptional regulators, are coordinately responsive to substrate induction or repression. The rapid rates of glucuronoxylan utilization and microbial growth, along with the absence of detectable products of depolymerization in the medium, indicate that assimilation and depolymerization are coupled processes. Genomic comparisons provide evidence that such systems occur in xylanolytic species in several genera, including Clostridium, Geobacillus, Paenibacillus, and Thermotoga. These systems offer promise, either in their native configurations or through gene transfer to other organisms, to develop biocatalysts for efficient production of fuels and chemicals from the hemicellulose fractions of lignocellulosic resources.

Biotechnology & Applied Microbiology↗

DOE OSTI2023

Field-scale dynamics of planting dates in the US Corn Belt from 2000 to 2020

Crop planting dates are a dynamic feature of agricultural systems that respond to short- and long-term climate signals, crop and cultivar selection, and technology changes. Planting date records are essential for yield gap analyses, accurate crop modeling, and tracking farmer adaptations to weather and climate change. Although planting dates have high variation at local scales due to heterogeneity in farm resources and decision-making, available long-term data on planting dates is largely restricted to aggregated regional statistics or, at best, satellite-derived datasets with limited spatiotemporal extent and at resolutions unable to distinguish individual fields (> 250 m). Here, we generated retrospective annual field-scale (30 m) planting date maps for both maize and soybeans spanning 2000-2020 across a 12 state region in the United States Corn Belt based on Landsat satellite data and a large ground sample of over 28,000 maize and soybean fields. Using training data from 2015-2020 for model selection, we found that planting date predictions improved with harmonic regression of Landsat data and additional annual weather covariates. The preferred random forests model approximately doubled performance compared to a null model based on state median planting dates, capturing 47% of field-level variation for maize (mean absolute error, MAE = 7.4 days) and 44% for soybeans (MAE = 7.5 days) against held-out ground truth test data for 2008-2014. We also evaluated the full 2000-2020 dataset with state agricultural statistics, finding strong agreement with median planting dates for maize (R 2 = 0.76, MAE = 4.4 days) and slightly lower agreement for soybeans (R 2 = 0.65, MAE = 5.4 days) when aggregated to the state level. We then used this new dataset to analyze environmental determinants of planting dates at a finer-scale than previously possible, controlling for unobserved variation at the sub-state district level. We found that during 2000-2020, each standard deviation increase in rainfall delayed planting by ~ 2.5 days, and fields with higher soil productivity ratings tended to be planted earlier. We did not find meaningful trends over the last two decades in planting dates for maize or soybeans, in contrast to trends towards earlier planting dates late last century and predicted for this period in climate adaptation studies. We hypothesize increases in early season rainfall may have inhibited these shifts towards earlier planting. Remotely sensed planting dates will be a useful tool for yield gap analyses, crop simulation modeling, and ongoing assessment of climate adaptation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Transition metal carbide catalysts for biomass conversion: A review

The increasing demand for sustainable energy resources has initiated the investigation of biomass conversion over a wide range of catalysts. Among those, transition metal carbides have been extensively studied which demonstrated distinct reactivity and/or selectivity from transition or noble metals in a variety of chemical reactions. In this review, we summarize recent advances in the synthesis of transition metal carbides and their applications in biomass conversion, particularly focusing on the catalytic conversions of (hemi)cellulose, lignin and some typical platform chemicals to fuels or fine chemicals involving C-C, C-O-C and C-O-H bonds cleavages. Perspectives regarding the future research directions on the improvement of transition metal carbide catalysts and detailed reaction mechanism studies are also presented.

Pang, Jifeng↗

DOE OSTI2010

Engineering Molecular Transformations for Sustainable Energy Conversion

Future strategies for sustainable energy production will undoubtedly require processes and materials that can efficiently convert renewable resources into fuels. Nature’s enzymes can exquisitely integrate highly active catalytic centers within flexible environments that can adaptively guide reactants to products with very high activities and selectivities. They are limited, however, by their stability and ability to integrate into large scale production processes. The design of more robust heterogeneous catalytic materials that mimic the performance of enzymes, however, has been hindered by our limited understanding of how such transformations proceed. The tremendous advances in ab initio quantum mechanical methods, atomistic simulations, and high performance computing that have occurred over the past two decades, however, provide unprecedented ability to track molecular transformations and how they proceed at specific sites and within particular environments. This information together with the advances in in situ spectroscopic methods that follow such transformations can begin to enable the design of atomic surface ensembles and nanoscale reaction environments. This paper provides the author’s perspective on how theory and simulation can be used to move from current onedimensional design efforts based on catalytic descriptors to the design of two-dimensional surfaces, threedimensional reaction environments, and proton-coupled electron transfer systems that mimic enzymes in the transformation of molecules.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A memory-driven mapping algorithm for heterogeneous systems

mpibind is a memory-driven algorithm to map parallel hybrid applications to the underlying hardware resources transparently, efficiently, and portably. There are two fundamental aspects of this algorithm. First, unlike existing mappings, its primary design point is the memory system. Compute elements are selected based on the identified memory components and not vice versa. Second, it embodies a global awareness of hybrid programming abstractions as well as heterogeneous devices.

Leon Borja, EdgarA↗

DOE OSTI2014

Case Study of The ARRA-Funded GSHP Demonstration at the Natural Sources Building, Montana Tech

Under the American Recovery and Reinvestment Act (ARRA), 26 ground source heat pump (GSHP) projects were competitively selected in 2009 to demonstrate the benefits of GSHP systems and innovative technologies for cost reduction and/or performance improvement. One of the selected demonstration projects was proposed by Montana Tech of the University of Montana for a 56,000 sq ft, newly constructed, on-campus research facility – the Natural Resources Building (NRB) located in Butte, Montana. This demonstrated GSHP system consists of a 50 ton water-to-water heat pump and a closed-loop ground heat exchanger with two redundant 7.5 hp constant-speed pumps to use water in the nearby flooded mines as a heat source or heat sink. It works in conjunction with the originally installed steam HX and an air-cooled chiller to provide space heating and cooling. It is coupled with the existing hot water and chilled water piping in the building and operates in the heating or cooling mode based on the outdoor air temperature. The ground loop pumps operate in conjunction with the existing pumps in the building hot and chilled water loops for the operation of the heat pump unit. The goal of this demonstration project is to validate the technical and economic feasibility of the demonstrated commercial-scale GSHP system in the region, and illustrate the feasibility of using mine waters as the heat sink and source for GSHP systems. Should the demonstration prove satisfactory and feasible, it will encourage similar GSHP applications using mine water, thus help save energy and reduce carbon emissions. The actual performance of the system is analyzed with available measured data for January through July 2014. The annual energy performance is predicted and compared with a baseline scenario, with the heating and cooling provided by the originally designed systems. The comparison is made in terms of energy savings, operating cost savings, cost-effectiveness, and environmental benefits. Finally, limitations in conducting the analysis are identified and recommendations for improvement in the control and operation of such systems are made.

15 GEOTHERMAL ENERGY↗

DOE OSTI2016

Final Report on the Creation of the Wind Integration National Dataset (WIND) Toolkit and API: October 1, 2013 - September 30, 2015

The primary objective of this work was to create a state-of-the-art national wind resource data set and to provide detailed wind plant output data for specific sites based on that data set. Corresponding retrospective wind forecasts were also included at all selected locations. The combined information from these activities was used to create the Wind Integration National Dataset (WIND), and an extraction tool was developed to allow web-based data access.

17 WIND ENERGY↗

DOE OSTI2013

Solar Development on Contaminated and Disturbed Lands

Land classified as contaminated and disturbed across the United States has the potential to host developments of utility-scale solar power. This report examines the prospect of developing utility- and commercial-scale concentrated solar power (CSP) and solar photovoltaics (PV) technologies on degraded and environmentally contaminated lands. The potential for solar development on contaminated anddisturbed lands was assessed, and for the largest and highest solar resource sites, the economic impacts and feasibility were evaluated. Developing solar power on contaminated and disturbed lands can help create jobs and revitalize local and state economies, and selecting these sites over greenfield sites can potentially have permitting and environmental mitigation advantages. The U.S.Department of Energy (DOE) SunShot goals call for 632 GW of PV and 83 GW of CSP to be deployed by 2050. Conservative land-use estimates of this study (10 acres per megawatt) show that there are disturbed and environmentally contaminated lands throughout the country that could be suitable for utility-scale solar power, and, that there is sufficient land area to meet SunShot solar deployment goals. The purpose of this assessment is to improve the understanding of these sites and facilitate solar developers' selection of contaminated and disturbed sites for development.

14 SOLAR ENERGY↗

DOE OSTI2023

Discovering useful genetic variation in the seed parent gene pool for sorghum improvement

Multi-parent populations contain valuable genetic material for dissecting complex, quantitative traits and provide a unique opportunity to capture multi-allelic variation compared to the biparental populations. A multi-parent advanced generation inter-cross (MAGIC) B-line (MBL) population composed of 708 F 6 recombinant inbred lines (RILs), was recently developed from four diverse founders. These selected founders strategically represented the four most prevalent botanical races (kafir, guinea, durra, and caudatum) to capture a significant source of genetic variation to study the quantitative traits in grain sorghum [Sorghum bicolor (L.) Moench]. MBL was phenotyped at two field locations for seven yield-influencing traits: panicle type (PT), days to anthesis (DTA), plant height (PH), grain yield (GY), 1000-grain weight (TGW), tiller number per meter (TN) and yield per panicle (YPP). High phenotypic variation was observed for all the quantitative traits, with broad-sense heritabilities ranging from 0.34 (TN) to 0.84 (PH). The entire population was genotyped using Diversity Arrays Technology (DArTseq), and 8,800 single nucleotide polymorphisms (SNPs) were generated. A set of polymorphic, quality-filtered markers (3,751 SNPs) and phenotypic data were used for genome-wide association studies (GWAS). We identified 52 marker-trait associations (MTAs) for the seven traits using BLUPs generated from replicated plots in two locations. We also identified desirable allelic combinations based on the plant height loci (Dw1, Dw2, and Dw3), which influences yield related traits. Additionally, two novel MTAs were identified each on Chr1 and Chr7 for yield traits independent of dwarfing genes. We further performed a multi-variate adaptive shrinkage analysis and 15 MTAs with pleiotropic effect were identified. The five best performing MBL progenies were selected carrying desirable allelic combinations. Since the MBL population was designed to capture significant diversity for maintainer line (B-line) accessions, these progenies can serve as valuable resources to develop superior sorghum hybrids after validation of their general combining abilities via crossing with elite pollinators. Further, newly identified desirable allelic combinations can be used to enrich the maintainer germplasm lines through marker-assisted backcross breeding.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Putative Mixotrophic Nitrifying-Denitrifying Gammaproteobacteria Implicated in Nitrogen Cycling Within the Ammonia/Oxygen Transition Zone of an Oil Sands Pit Lake

Anthropogenically-impacted environments offer the opportunity to discover novel microbial species and metabolisms, which may be undetectable in natural systems. Here, a combined metagenomic and geochemical study in Base Mine Lake, Alberta, Canada, which is the only oil sands end pit lake to date, revealed that nitrification was performed by members from Nitrosomonadaceae, Chloroflexi and unclassified Gammaproteobacteria "MBAE14." While Nitrosomonadaceae and Chloroflexi groups were relatively abundant in the upper oxygenated zones, MBAE14 dominated the hypoxic hypolimnetic zones (approximately 30% of total microbial communities); MBAE14 was not detected in the underlying anoxic tailings. Replication rate analyses indicate that MBAE14 grew in metalimnetic and hypolimnetic water cap regions, most actively at the metalimnetic, ammonia/oxygen transition zone consistent with it putatively conducting nitrification. Detailed genomic analyses of MBAE14 evidenced both ammonia oxidation and denitrification into dinitrogen capabilities. However, the absence of known CO 2 -fixation genes suggests a heterotrophic denitrifying metabolism. Functional marker genes of ammonia oxidation ( amo and hao ) in the MBAE14 genome are homologous with those conserved in autotrophic nitrifiers, but not with those of known heterotrophic nitrifiers. We propose that this novel MBAE14 inhabits the specific ammonia-rich, oxygen and labile organic matter-limited conditions occurring in Base Mine Lake which selectively favors mixotrophic coupled nitrifier denitrification metabolism. Our results highlight the opportunities to better constrain biogeochemical cycles from the application of metagenomics to engineered systems associated with extractive resource sectors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

The Near-Gapless Penicillium fuscoglaucum Genome Enables the Discovery of Lifestyle Features as an Emerging Post-Harvest Phytopathogen

Penicillium spp. occupy many diverse biological niches that include plant pathogens, opportunistic human pathogens, saprophytes, indoor air contaminants, and those selected specifically for industrial applications to produce secondary metabolites and lifesaving antibiotics. Recent phylogenetic studies have established Penicillium fuscoglaucum as a synonym for Penicillium commune, which is an indoor air contaminant and toxin producer and can infect apple fruit during storage. During routine culturing on selective media in the lab, we obtained an isolate of P. fuscoglaucum Pf_T2 and sequenced its genome. The Pf_T2 genome is far superior to available genomic resources for the species. Our assembly exhibits a length of 35.1 Mb, a BUSCO score of 97.9% complete, and consists of five scaffolds/contigs representing the four expected chromosomes. It was determined that the Pf_T2 genome was colinear with a type specimen P. fuscoglaucum and contained a lineage-specific, intact cyclopiazonic acid (CPA) gene cluster. For comparison, a highly virulent postharvest apple pathogen, P. expansum strain TDL 12.1, was included and showed a similar growth pattern in culture to our Pf_T2 isolate but was far more aggressive in apple fruit than P. fuscoglaucum. The genome of Pf_T2 serves as a major improvement over existing resources, has superior annotation, and can inform forthcoming omics-based work and functional genetic studies to probe secondary metabolite production and disparities in aggressiveness during apple fruit decay.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1974

Significance of selected lineaments in Alabama

Four lineaments in the Alabama Appalachians that appear on ERTS-1 imagery have been geologically analysed. Two of the lineaments appear to have regional geologic significance, showing relationships to structural and stratigraphic frameworks, water and mineral resources, geophysical anomalies, and seismicity. The other two lineaments are of local geologic significance, but, nevertheless, have important environmental implications.

Drahovzal, J. A.↗

NASA NTRS1979

Future exploration of the asteroids

Future possibilities for the further study of the asteroids are reviewed, with particular attention paid to space missions for their direct exploration. The role of traditional ground-based and earth orbiting techniques is examined briefly, and it is concluded that although astronomical techniques are presently at their peak, and despite the opportunities provided by the Infrared Astronomical satellite, the Space Telescope and Spacelab Infrared Telescope Facility, the next major step will require direct exploration by space probes to obtain information on asteroid surface chemistry, geology and bulk properties. Various mission modes and propulsion systems for a first multi-target asteroid mission are discussed, including flyby, rendezvous, landing and sample return, and ion-drive propulsion systems. Science payloads for a basic rendezvous mission are considered, and target selection for multi-asteroid flyby tours and rendezvous tours is discussed. Consideration is also given to sample return missions for the evaluation of the asteroid as potential resources.

Morrison, D.↗

NASA NTRS1992

Model-driven mapping onto distributed memory parallel computers

The author addresses the problem of exploiting the parallelism available in a program to efficiently employ the resources of the target machine in the context of building a mapping compiler for a distributed memory parallel machine. He demonstrates the effectiveness of using execution models to select the best mapping technique from among those available for a given program segment on a particular machine. Through analysis of the execution models for several mapping techniques for one class of programs on a linear processor array, it is shown that selecting the best technique for a particular program instance can make a significant difference in performance. On the other hand, the results of benchmarks from a mapping compiler for the Warp systolic array machine show that the execution models considered are accurate enough to select the best mapping technique for a given program.

Sussman, Alan↗

NASA NTRS2007

ISRU Production of Life Support Consumables for a Lunar Base

Similar to finding a home on Earth, location is important when selecting where to set up an exploration outpost. Essential considerations for comparing potential lunar outpost locations include: (1) areas nearby that would be useful for In-Situ Resource Utilization (ISRU) oxygen extraction from regolith for crew breathing oxygen as well as other potential uses; (2) proximity to a suitable landing site; (3) availability of sunlight; (4) capability for line-of-sight communications with Earth; (5) proximity to permanently-shadowed areas for potential in-situ water ice; and (6) scientific interest. The Mons Malapert1 (Malapert Mountain) area (85.5degS, 0degE) has been compared to these criteria, and appears to be a suitable location for a lunar outpost.

Cooper, Bonnie L.↗

NASA NTRS2013

Reference Images from Thin Sections of Lunar Regolith

The specialist literature about the lunar regolith is massive. It is also highly focused on specific topics and effectively impenetrable to most non-geologists. Both characteristics of the literature present substantial hurdles to scientists and engineers interested in the regolith In the author's experience it neither surprising or unusual to find serious misconceptions about lunar-type materials outside of the lunar research community. Education of professionals who are non-geologists but interested in the regolith is impeded by a lack of some basic resources. One asset that has been missing is simply detailed images of the regolith "soil". While a few websites offer imagery of specific features, these are of course selected to illustrate specific features. It is almost impossible for a non-specialist to reason from these what "normal" or "typical" regolith looks like. Further, access to lunar material is highly restricted. And as publications rarely do not provide other than highly focused and narrowly tailored data, there is little potential for workers without personal access to sample to do any work with lunar material. To address both problems the authors have begun to make high resolution optical micrographs of entire thin sections of lunar regolith.

Rickman Doug↗

NASA NTRS2018

Validation of the Nasa Integrated Medical Model: a Space Flight Medical Risk Prediction Tool

The Human Research Program funded the development of the Integrated Medical Model (IMM) to quantify the medical component of overall mission risk. The IMM uses Monte Carlo simulation methodology, incorporating space flight and ground medical data, to estimate the probability of mission medical outcomes and resource utilization. To determine the credibility of IMM output, the IMM project team completed two validation studies that compared IMM predicted output to observed medical events from a selection of Shuttle Transportation System (STS) and International Space Station (ISS) missions. The validation study results showed that the IMM underpredicted the occurrence of ~10% of the modeled medical conditions for the STS missions and overpredicted ~20% of the modeled medical conditions for the ISS missions. These findings imply that the strength of IMM predictions to inform decisions depends on simulated mission specifications including length. This discrepancy could result from medical recording differences between ISS and STS that possibly influence observed incidence rates, IMM combining all "mission type" data as constant occurrence rate or fixed proportion across both mission types, misspecification of symptoms to conditions, and gaps in the literature informing the model. Some of these issues will be alleviated by updating the IMM source data through incorporation of the observed validation data.

medical equipment↗