Search NASA⌕ Search

SEARCH · Search NASA

Results for “Comprehensive”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A comprehensive spectral assay library to quantify the Halobacterium salinarum NRC-1 proteome by DIA/SWATH-MS

Data-Independent Acquisition (DIA) is a mass spectrometry-based method to reliably identify and reproducibly quantify large fractions of a target proteome. The peptide-centric data analysis strategy employed in DIA requires a priori generated spectral assay libraries. Such assay libraries allow to extract quantitative data in a targeted approach and have been generated for human, mouse, zebrafish, E. coli and few other organisms. However, a spectral assay library for the extreme halophilic archaeon Halobacterium salinarum NRC-1, a model organism that contributed to several notable discoveries, is not publicly available yet. Here, we report a comprehensive spectral assay library to measure 2,563 of 2,646 annotated H. salinarum NRC-1 proteins. We demonstrate the utility of this library by measuring global protein abundances over time under standard growth conditions. The H. salinarum NRC-1 library includes 21,074 distinct peptides representing 97% of the predicted proteome and provides a new, valuable resource to confidently measure and quantify any protein of this archaeon. Data and spectral assay libraries are available via ProteomeXchange (PXD042770, PXD042774) and SWATHAtlas (SAL00312-SAL00319).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

CHUWD-H v1.0: a comprehensive historical hourly weather database for U.S. urban energy system modeling

Reliable and continuous meteorological data are crucial for modeling the responses of energy systems and their components to weather and climate conditions, particularly in densely populated urban areas. However, existing long-term datasets often suffer from spatial and temporal gaps and inconsistencies, posing great challenges for detailed urban energy system modeling and cross-city comparison under realistic weather conditions. Here we introduce the Historical Comprehensive Hourly Urban Weather Database (CHUWD-H) v1.0, a 23-year (1998-2020) gap-free and quality-controlled hourly weather dataset covering 550 weather station locations across all urban areas in the contiguous United States. CHUWD-H v1.0 synthesizes hourly weather observations from stations with outputs from a physics-based solar radiation model and a reanalysis dataset through a multi-step gap filling approach. A 10-fold Monte Carlo cross-validation suggests that the accuracy of this gap filling approach surpasses that of conventional gap filling methods. Designed primarily for urban energy system modeling, CHUWD-H v1.0 should also support historical urban meteorological and climate studies, including the validation and evaluation of urban climate modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Catalytic conversion of cellulose and its derived sugars to 5-Hydroxymethylfurfural, levulinate esters, and sorbitol: a comprehensive review

Cellulose, an abundant, renewable, and sustainable non-edible carbon source from agriculture and forestry, has attracted great attention for producing diverse value-added chemicals and fuels. However, the rigid 3D structure of cellulose, maintained by an extensive hydrogen bonding network, hinders chemical conversion, requiring effective pretreatment to break down the crystalline structure. High-value cellulose-derived compounds such as 5-hydroxymethylfurfural (5-HMF), levulinate esters, and sorbitol, recognized as critical platform chemicals by the U.S. Department of Energy, are particularly attractive for versatile applications. This review provides a comprehensive overview of methodologies for the chemical synthesis of 5-HMF, levulinate esters, and sorbitol, focusing on direct catalytic conversion of cellulose. It delves into recent advancements in reaction systems and catalysts, highlighting catalytic pathways, selectivity, strategies for process optimization, and computational approaches, while discussing the challenges associated with the catalytic conversion of cellulose into these high-value products and offering potential strategies for enhancing future catalytic processes.

Huang, Kaixuan [Yancheng Teachers Univ. (China); N↗
DOE OSTI2024

A comprehensive review on liquid electrolyte design for low-temperature lithium/sodium metal batteries

Lithium/sodium metal batteries (LMBs/SMBs) possess immense potential for various applications due to their high energy density. Nevertheless, LMBs/SMBs are highly susceptible to the detrimental effects of an unstable solid electrolyte interphase (SEI) and dendrites during practical applications, particularly pronounced in low-temperature environments. Furthermore, sluggish ion transportation further compromises the cycling stability of LMBs/SMBs at low temperatures. To achieve stable operation of LMBs/SMBs at low temperatures, researchers have made numerous efforts including electrolyte optimization aimed at creating stable SEIs and suppressing the metal dendrites under low temperature conditions. Despite the significant advancements made recently in the liquid electrolyte design, there remains considerable hurdle in electrolyte engineering for practical low-temperature, high energy density LMBs/SMBs, calling for a profound comprehension of the intricate interplay between the electrochemical reaction kinetics and electrolyte compositions. Here, this review provides a thorough overview of various strategies in optimizing liquid electrolytes covering weakly solvating electrolytes, concentration-designed electrolytes, and solvation structure-designed electrolytes, to address the challenges faced by LMBs/SMBs at low temperatures, including slow reaction kinetics and the difficulties in Li + /Na + solvation/desolvation. Furthermore, this review discusses future prospects for the advancement of this field, intending to provide valuable insights and support for subsequent research undertakings.

25 ENERGY STORAGE↗
DOE OSTI2026

Recent advances in chemical recycling and upcycling of plastic waste into valuable materials, chemicals, and energy: a comprehensive review

The global plastic waste crisis has increased in severity in recent years: annual plastic production is projected to reach 500 million metric tons by 2025, and plastic waste accumulation is expected to surpass 12 billion metric tons. Despite these growing volumes, only ∼9% of plastic waste is currently recycled; the majority is either landfilled, incinerated, or mismanaged, contributing to escalating greenhouse gas emissions—from 1.7 Gt carbon dioxide equivalent (CO 2 -eq.) in 2015 to an estimated 6.5 Gt CO 2 -eq. by 2050—and physical environmental pollution. This review provides a comprehensive overview of advanced plastic upcycling strategies to address this issue and recover value from diverse plastic waste streams. Recent developments in solvent-based dissolution, chemical depolymerization, and thermochemical conversions are examined for major plastic types, including polyolefins, polycondensation polymers, and PVC. Underlying reaction pathways, catalyst designs, and processing parameters that govern product selectivity, efficiency, and conversion yields are discussed in depth. Emerging techniques such as microwave-assisted depolymerization, tandem catalysis, and co-processing approaches are highlighted for their potential to enhance efficiency under milder conditions. Emphasis is also placed on the production of high-value products such as monomers, naphtha-range hydrocarbons, and syngas, and discussion is provided on catalyst stability, contaminant removal, scalability, life cycle effects on the environment, and technoeconomic viability. Finally, the review outlines future research directions focused on catalyst innovation, integrated process design, supportive policy frameworks, and interdisciplinary collaboration. All recommendations are aimed at accelerating large-scale implementation of plastic upcycling technologies and advancing the global circular plastics economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

WPEC SG50: Developing an Automatically Readable, Comprehensive and Curated Experimental Nuclear Reaction Database

The Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Co-operation (WPEC) subgroup (SG) 50 was formed in 2020 to develop an automatically readable, comprehensive and curated experimental nuclear reaction database. This database is called MEDUSAL (Machine-readable Experimental Data User Application & Library), and will draw from EXFOR. The EXFOR database preserves experimental nuclear reaction data true to its original documentation and information from the authors of the data. MEDUSAL will deviate from EXFOR by storing additional information from users of the data for their fields of work (evaluation, model development, validation, etc.). This includes expert judgment on the data sets, identification of data points as outliers, renormalization of the data to the newest monitor reactions, and estimations of missing uncertainty sources. The format for MEDUSAL is being developed to enable easy automatic parsing of large amounts of data. Here, we will summarize the use cases, high-level requirements and first steps towards developing the database MEDUSAL and the API to access it.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A Customizable Metric to Provide a Comprehensive Picture of the Mobility Potential of a Location

Accessibility in a geo-spatial context refers to the ease of reaching a variety of opportunities from a given location. Accessibility theories (and resulting metrics) have traditionally focused on quantifying access to specific opportunities (such as jobs), or focused on specific modes (such as car, bike, etc.). Such approaches often fall short of providing a comprehensive picture of the true accessibility potential of a location as a combination of multiple modes to multiple types of destinations. Addressing this drawback, a novel metric labeled the ‘Mobility Energy Productivity (MEP) Metric’ was developed at the National Renewable Energy Laboratory to quantify the mobility potential of a location to connect people to goods, services, and employment using a variety of modes, while accounting for time, energy, and affordability. The MEP metric has been integrated with advance travel behavior models to compute the changes in mobility potential for various future scenarios, such as introduction of automated vehicles, and/or electric vehicles—but does so at the aggregate, or average-citizen level. The MEP in its initial iteration is not customized to the particular socio-economic contingents, or even to an individual whose modal availability or pattern of trip making may substantially differ from the average. Addressing this gap, this research effort extends the MEP framework from a static state to a more tailored and dynamic state, one in which an individual, or group can customize the metric for their unique characteristics, such as modes, activity patterns, and time-of-day preferences. The extended MEP metric framework can now be integrated to assess the customized mobility energy productivity of an individual.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2024

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Conducting a comprehensive molecular-level evaluation of a photoacid generator (PAG) and its subsequent impact on lithography performance can facilitate the rational design of a promising 193 nm photoresist tailored to specific requirements. In this study, we integrated spectroscopy and computational techniques to meticulously investigate the pivotal factors of three prototypical PAG anions, p-toluenesulfonate (pTS - ), 2-(trifluoromethyl)benzene-1-sulfonate (TFMBS - ), and triflate (TF - ), in the lithography process. Our findings reveal a significant redshift in the absorption spectra caused by specific PAG anions, attributed to their involvement in electronic transition processes, thereby enhancing the transparency of the standard PAG cation, triphenylsulfonium (TPS + ), particularly at ~193 nm. Furthermore, the electronic stability of PAG anions can be enhanced by solvent effects with varying degrees of strength. Here we observed the lowest vertical detachment energy of 6.6 eV of pTS - in PGMEA solution based on the polarizable continuum model, which prevents anion loss at 193 nm lithography. In addition, our findings indicate gas-phase proton affinity values of 316.4 kcal/mol for pTS - , 308.1 kcal/mol for TFMBS - , and 303.2 kcal/mol for TF - , which suggest the increasing acidity strength, yet even the weakest acid pTS - is still stronger than strong acid HBr. The photolysis of TPS + -based PAG, TPS + ·pTS - , generated an excited state leading to homolysis bond cleavage with the lowest reaction energy of 83 kcal/mol. Overall, the PAG anion pTS - displayed moderate acidity, possessed the lowest photolysis reaction energy, and demonstrated an appropriate redshift. These properties collectively render it a promising candidate for an effective acid producer.

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

Trends in surface equivalent potential temperature: A more comprehensive metric for global warming and weather extremes

Significance The Earth has warmed by 1.2 ± 0.1 °C since the preindustrial era. The most common metric to measure the ongoing global warming is surface air temperature since it has long and reliable observational records. However, surface air temperature alone does not fully describe the nature of global warming and its impact on climate and weather extremes. Here we show that surface equivalent potential temperature, which combines the surface air temperature and humidity, is a more comprehensive metric not only for the global warming but also for its impact on climate and weather extremes including tropical deep convection and extreme heat waves. We recommend that it should be used more widely in future climate change studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Comprehensive Analysis of Streaming and Shutdown Dose Rate Experiments at JET with ORNL Fusion Neutronics Workflows

Current experimental fusion systems and conceptual designs of fusion pilot plants (FPPs) are growing in complexity and size. Several radiation metrics are crucial to the safe operation of fusion machines, including neutron flux streaming through openings and the shutdown dose rate (SDDR). Most current designs of advanced experimental fusion systems—and the most probable candidates for FPPs—are based on the tokamak concept, which is prone to neutron streaming through the myriad openings needed for diagnostic and support systems. SDDR is caused by decay gamma rays from radionuclides that become activated by neutrons during the operation of a fusion system that use deuterium-deuterium (DD), tritium-tritium, or deuterium-tritium plasma. Because computational tools have become essential for determining these radiation metrics, they must be validated against reliable and applicable experimental data. Experiments at the Joint European Torus (JET) provide a unique source of experimental data for validating computational tools and nuclear data used to determine SDDR and neutron fluxes in streaming-dominated geometries. Here, this paper presents the comprehensive analysis of the high-performance DD JET SDDR, and streaming experiments performed using Oak Ridge National Laboratory (ORNL) fusion workflows. The computational results were compared with experimental results that consist of online SDDR measurements with ionization chambers and neutron fluence streaming measurements using thermoluminescent detectors. The ratio of calculated-to-experimental SDDR values ranges from 0.6 to 2.5, and the streaming results range from 0.5 to 8.0. Future work will include analyzing the JET 2021 DTE2 campaign alongside the integration of the Shift Monte Carlo transport code into all ORNL fusion neutronics workflows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A comprehensive study of the radiative properties of NO—a first step toward a complete air opacity

Here, in this paper we propose a methodology to calculate the radiative properties of the diatomic molecular constituents of air, and utilize the present approach to model the radiative properties of nitrogen monoxide, NO. We also investigate the important physics involved in calculating accurate radiative quantities for air, such as the Planck and Rosseland mean opacities, and emission and absorption coefficients, as well as the couplings accounted for in rovibrational calculations. Complete active space self-consistent field multi-reference configuration interaction (CAS-MRCI) calculations were performed in order to model the NO X 2 Π, a 4 Π, b 4 Σ - , 1 2 Σ + , 2 2 Σ + , 3 2 Σ + , G 2 Σ - , B' 2 Δ, (C, B) 2 2 Π, (H', L) 3 2 Π, and 1 2 Φ adiabatic states, and calculate the respective molecular data. The γ X 2 Π - A 2 Σ + , ε X 2 Π - D 2 Σ + , β' X 2 Π - B' 2 Δ, '11 000 Å' A 2 Σ + - D 2 Σ + , 'infrared' X 2 Π - X 2 Π and X 2 Π - (C, B) 2 2 Π (δ and β) band systems are investigated in monochromatic spectra calculations, as well as the Ogawa a 4 Π - b 4 Σ - band and several other band systems. Several conclusions are drawn, such as the importance of including the Ogawa band, which has not been included in previous air radiative models or comprehensive line-list calculations, as well as the importance of performing coupled rovibrational line-list calculations in order to accurately calculate the Rosseland means. We also found that the additional band systems modeled here contribute significantly to the total Planck and Rosseland means.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Plumbene: a comprehensive review of theoretical and experimental advances

Plumbene, a two-dimensional (2D) material consisting of a single layer of lead (Pb) atoms in a honeycomb lattice, stands as a pioneering addition to the elemental 2D material family. Here, this comprehensive review encapsulates the theoretical predictions and experimental advancements that underscore its potential. With properties shaped by significant spin-orbit coupling and structural buckling, plumbene offers a playground for phenomena like the quantum spin Hall effect, superconductivity, and topological phase transitions. Despite promising theoretical insights, experimental realization has encountered challenges, primarily due to high reactivity of Pb and the need for precise fabrication conditions. This paper critically examines the electronic, thermal, mechanical, and topological attributes of plumbene, alongside synthesis methods, functionalization techniques, and substrate effects. It further proposes directions for addressing synthesis challenges and integrating plumbene into advanced technologies, particularly in electronic, spintronic, and quantum computing applications. This review aims to bridge the gap between theoretical potential and experimental progress, fostering a deeper understanding of this intriguing material.

2D materials↗
DOE OSTI2024

Plan evaluation for heat resilience: complementary methods to comprehensively assess heat planning in Tempe and Tucson, Arizona

Abstract Escalating impacts from climate change and urban heat are increasing the urgency for communities to equitably plan for heat resilience. Cities in the desert Southwest are among the hottest and fastest warming in the U.S., placing them on the front lines of heat planning. Urban heat resilience requires an integrated planning approach that coordinates strategies across the network of plans that shape the built environment and risk patterns. To date, few studies have assessed cities’ progress on heat planning. This research is the first to combine two emerging plan evaluation approaches to examine how networks of plans shape urban heat resilience through case studies of Tempe and Tucson, Arizona. The first methodology, Plan Quality Evaluation for Heat Resilience, adapts existing plan quality assessment approaches to heat. We assess whether plans meet 56 criteria across seven principles of high-quality planning and the types of heat strategies included in the plans. The second methodology, the Plan Integration for Resilience Scorecard™ (PIRS™) for Heat, focuses on plan policies that could influence urban heat hazards. We categorize policies by policy tool and heat mitigation strategy and score them based on their heat impact. Scored policies are then mapped to evaluate their spatial distribution and the net effect of the plan network. The resulting PIRS™ for Heat scorecard is compared with heat vulnerability indicators to assess policy alignment with risks. We find that both cities are proactively planning for heat resilience using similar plan and strategy types, however, there are clear and consistent opportunities for improvement. Combining these complementary plan evaluation methods provides a more comprehensive understanding of how plans address heat and a generalizable approach that communities everywhere could use to identify opportunities for improved heat resilience planning.

Environmental Sciences & Ecology↗
DOE OSTI2022

CAPG: comprehensive allopolyploid genotyper

Genotyping by sequencing is a powerful tool for investigating genetic variation in plants, but many economically important plants are allopolyploids, where homoeologous similarity obscures the subgenomic origin of reads and confounds allelic and homoeologous SNPs. Recent polyploid genotyping methods use allelic frequencies, rate of heterozygosity, parental cross or other information to resolve read assignment, but good subgenomic references offer the most direct information. The typical strategy aligns reads to the joint reference, performs diploid genotyping within each subgenome, and filters the results, but persistent read misassignment results in an excess of false heterozygous calls. We introduce the Comprehensive Allopolyploid Genotyper (CAPG), which formulates an explicit likelihood to weight read alignments against both subgenomic references and genotype individual allopolyploids from whole-genome resequencing data. We demonstrate CAPG in allotetraploids, where it performs better than Genome Analysis Toolkit’s HaplotypeCaller applied to reads aligned to the combined subgenomic references.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

An expectation–maximization framework for comprehensive prediction of isoform-specific functions

Advances in RNA sequencing technologies have achieved an unprecedented accuracy in the quantification of mRNA isoforms, but our knowledge of isoform-specific functions has lagged behind. There is a need to understand the functional consequences of differential splicing, which could be supported by the generation of accurate and comprehensive isoform-specific gene ontology annotations. We present isoform interpretation, a method that uses expectation–maximization to infer isoform-specific functions based on the relationship between sequence and functional isoform similarity. We predicted isoform-specific functional annotations for 85 617 isoforms of 17 900 protein-coding human genes spanning a range of 17 430 distinct gene ontology terms. Comparison with a gold-standard corpus of manually annotated human isoform functions showed that isoform interpretation significantly outperforms state-of-the-art competing methods. We provide experimental evidence that functionally related isoforms predicted by isoform interpretation show a higher degree of domain sharing and expression correlation than functionally related genes. We also show that isoform sequence similarity correlates better with inferred isoform function than with gene-level function.

59 BASIC BIOLOGICAL SCIENCES↗