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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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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

APS Science 2020 (Vol. 2)

The U.S. Department of Energy's Advanced Photn Source (APS) is one of the world’s most productive x-ray light source facilities. Each year, the APS provides high-brightness x-ray beams to a diverse community of more than 5,000 researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. Researchers using the APS produce over 2,000 publications each year detailing impactful discoveries, and solve more vital biological protein structures than users of any other x-ray light source research facility. APS x-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. The APS occupies an 80-acre site on the Argonne campus, about 25 miles from downtown Chicago, Illinois. It shares a site with the Center for Nanoscale Materials and the Advanced Protein Characterization Facility.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Breakdown of the Static Dielectric Screening Approximation of Coulomb Interactions in Atomically Thin Semiconductors

Coulomb interactions in atomically thin materials are remarkably sensitive to variations in the dielectric screening of the environment, which can be used to control exotic quantum many-body phases and engineer exciton potential landscapes. For decades, static or frequency-independent approximations of the dielectric response, where increased dielectric screening is predicted to cause an energy redshift of the exciton resonance, have been sufficient. These approximations were first applied to quantum wells and were more recently extended with initial success to layered transition metal dichalcogenides (TMDs). Here, we use charge-tunable exciton resonances to investigate screening effects in TMD monolayers embedded in materials with low-frequency dielectric constants ranging from 4 to more than 1000, a range of 2 orders of magnitude larger than in previous studies. In contrast to the redshift predicted by static models, we observe a blueshift of the exciton resonance exceeding 30 meV in higher dielectric constant environments. We explain our observations by introducing a dynamical screening model based on a solution to the Bethe-Salpeter equation (BSE). When dynamical effects are strong, we find that the exciton binding energy remains mostly controlled by the low-frequency dielectric response, while the exciton self-energy is dominated by the high-frequency one. Our results supplant the understanding of screening in layered materials and their heterostructures, introduce a knob to tune selected many-body effects, and reshape the framework for detecting and controlling correlated quantum many-body states and designing optoelectronic and quantum devices.

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

Rubisco Function, Evolution, and Engineering

Carbon fixation is the process by which CO 2 is converted from a gas into biomass. The Calvin–Benson–Bassham cycle (CBB) is the dominant carbon-consuming pathway on Earth, driving >99.5% of the ~120 billion tons of carbon that are converted to sugar by plants, algae, and cyanobacteria. The carboxylase enzyme in the CBB, ribulose-1,5-bisphosphate carboxylase/oxygenase (rubisco), fixes one CO 2 molecule per turn of the cycle into bioavailable sugars. Despite being critical to the assimilation of carbon, rubisco's kinetic rate is not very fast, limiting flux through the pathway. This bottleneck presents a paradox: Why has rubisco not evolved to be a better catalyst? Many hypothesize that the catalytic mechanism of rubisco is subject to one or more trade-offs and that rubisco variants have been optimized for their native physiological environment. Here, we review the evolution and biochemistry of rubisco through the lens of structure and mechanism in order to understand what trade-offs limit its improvement. We also review the many attempts to improve rubisco itself and thereby promote plant growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Intitialization, Conceptualization, and Application in the Generalized Fractional Calculus

This paper provides a formalized basis for initialization in the fractional calculus. The intent is to make the fractional calculus readily accessible to engineering and the sciences. A modified set of definitions for the fractional calculus is provided which formally include the effects of initialization. Conceptualizations of fractional derivatives and integrals are shown. Physical examples of the basic elements from electronics are presented along with examples from dynamics, material science, viscoelasticity, filtering, instrumentation, and electrochemistry to indicate the broad application of the theory and to demonstrate the use of the mathematics. The fundamental criteria for a generalized calculus established by Ross (1974) are shown to hold for the generalized fractional calculus under appropriate conditions. A new generalized form for the Laplace transform of the generalized differintegral is derived. The concept of a variable structure (order) differintegral is presented along with initial efforts toward meaningful definitions.

Lorenzo, Carl F.↗
DOE OSTI2025

Changes in the Regional Water Cycle and Their Impact on Societies

ABSTRACT Changes in “blue water”, which is the total supply of fresh water available for human extraction over land, are quite closely related to changes in runoff or equivalently precipitation minus evaporation, . This article examines how climate change‐driven recent past and future changes in the regional water cycle relate to blue water availability and changes in human blue water demand. Although at the largest scales theoretical and numerical model predictions are in broad agreement with observations, at continental scales and below models predict large ranges of possible future and runoff especially at the scale of individual river catchments and for shorter timescale subseasonal floods and droughts. Nevertheless, it is expected that the occurrence and severity of floods will increase and that of droughts may increase, possibly compounded by human‐driven non‐climatic changes such as changes in land use, dam water impoundment, irrigation and extraction of groundwater. Contemporary assessments predict that increases in 21st century human water extraction in many highly‐populated regions are unlikely to be sustainable given projections of future . To reduce uncertainty in future predictions, there is an urgent need to improve modeling of atmospheric, land surface and human processes and how these components are coupled. This should be supported by maintaining the observing network and expanding it to improve measurements of land surface, oceanic and atmospheric variables. This includes the development of satellite observations stable over multiple decades and suitable for building reanalysis datasets appropriate for model evaluation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Moiré photonics and optoelectronics

Moiré superlattices, the artificial quantum materials, have provided a wide range of possibilities for the exploration of completely new physics and device architectures. In this Review, we focus on the recent progress on emerging moiré photonics and optoelectronics, including but not limited to moiré excitons, trions, and polaritons; resonantly hybridized excitons; reconstructed collective excitations; strong mid- and far-infrared photoresponses; terahertz single-photon detection; and symmetry-breaking optoelectronics. We also discuss the future opportunities and research directions in this field, such as developing advanced techniques to probe the emergent photonics and optoelectronics in an individual moiré supercell; exploring new ferroelectric, magnetic, and multiferroic moiré systems; and using external degrees of freedom to engineer moiré properties for exciting physics and potential technological innovations.

Science & Technology - Other Topics↗
DOE OSTI2025

Production of a δ-Lactam from Glucose through Integrating Biological and Chemical Catalysis

We present a new strategy for the production of a δ-lactam from glucose that integrates biological production of triacetic acid lactone (TAL, 4-hydroxy-6-methyl-2H-2-one) with catalytic transformation of TAL into 6-methylpiperidin-2-one (MPO) through metabolic engineering, isomerization, amination, and catalytic hydrogenation/hydrogenolysis. We developed a sustainable and antibiotic-free fed-batch fermentation using genetically modified Rhodotorula toruloides IFO0880. This process achieved a yield of 2-hydroxy-6-methyl-4H-pyran-4-one (2H4P) at 0.05 g/g of glucose, corresponding to a 9.9 g/L titer. By adjusting the pH of the fermentation broth to 2, 2H4P was quantitatively converted into TAL. The TAL in the fermentation broth was directly converted by aminolysis into 4-hydroxy-6-methylpyridin-2(1H)-one (HMPO), which achieved an 18.5% yield with 94.3% purity. The HMPO yield was lower in the fermentation broth than in a clean feedstock (32.2%), suggesting that the biological impurities are inhibitors in this reaction. Further investigation revealed that lower pH levels and reduced TAL concentrations in the fermentation broth significantly decreased HMPO yields. Subsequently, the precipitated HMPO was filtered and dried and then subjected to the final catalytic conversion in H2O solvent, achieving a MPO yield of 91.8%. Furthermore, this integrated approach demonstrated the direct use of TAL in the filtered aqueous fermentation broth without the need to isolate TAL.

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

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A rheological model for loose sands with insights from DEM

A rheological model for loose granular media is developed to capture both solid-like and fluid-like responses during shearing. The proposed model is built by following the mathematical structure of an extended Kelvin–Voigt model, where an elastic spring and plastic slider act in parallel to a viscous damper. This arrangement requires the partition of the total stress into rate-independent and rate-dependent stress components. To model the solid-like behavior, a simple frictional plasticity model is adopted without modifications, thus contributing to the rate-independent stress. Instead, the fluid-like or rate-dependent stress is further decomposed into deviatoric and volumetric parts, by proposing a new formulation based on a combination of the μ(I) relation, originally developed under pressure-controlled shear, with a pressure-shear rate relation derived under volume-controlled shear. The proposed formulation allows the model to capture both the increase in the friction coefficient and the enhanced dilation at high shear rates. High-fidelity simulation data, obtained from discrete element method and multiscale modelling, are used to evaluate the performance of the proposed constitutive model. The model provides accurate results under both drained and undrained simple shear paths across a wide range of shear rates. Furthermore, it successfully reproduces at much lower computational cost the flowslide mobility computed through multiscale simulations, which is primarily regulated by the shear rate dependence of the material properties during the dynamic runout stage.

Elasticity↗
DOE OSTI2020

Exploring driving forces for length growth in graphene nanoribbons during chemical vapor deposition of hydrocarbons on Ge(0 0 1) via kinetic Monte Carlo simulations

Graphene grown slowly on Ge(0 0 1) using chemical vapor deposition of hydrocarbons leads to high-aspect ratio graphene nanoribbons with smooth edges and a technologically relevant band gap at room temperature; however, the driving forces leading to one-dimensional growth of such graphene crystals are not well understood. Here, we combine a lattice kinetic Monte Carlo approach based on steps in graphene growth and experimental measurements to study the growth of graphene nanoribbons via chemical vapor deposition on Ge(0 0 1). To identify potential reasons for growth of graphene as anisotropic ribbons, we study the impact of anisotropy in various growth parameters on the resulting graphene crystals. Comparing our model with experimental measurements indicates that anisotropy in the stabilization of a graphene precursor species bound to the graphene edge is the most likely reason why high aspect ratio graphene ribbons with smooth edges grow on Ge(0 0 1). Using the growth model developed here, we reproduce experimental trends in the synthesis of graphene nanoribbons on Ge(001) and arrive at an intuitive picture for their growth. These insights shed light on the driving forces governing this highly anisotropic regime of crystal growth.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leveraging Radiofrequency Identification Success Beyond Hazardous Material Inventory Management at a National Laboratory

Effective inventory management can be overshadowed by conflicting priorities in organizational procedures, particularly in research-focused institutions such as national laboratories that handle expensive, delicate, and hazardous materials. Here, this study investigated the potential of radiofrequency identification (RFID) technology, currently used for hazardous chemical inventory, in applications with higher metal interference and absorption, specifically pressure release device (PRD) compliance and nuclear container management, at Lawrence Livermore National Laboratory (LLNL). This study was done to document best practices to enhance inventory identification speeds for inventory reconciliation and inventory recall and to explore optimal configurations for RFID implementation compared to traditional manual methods of equipment management. Tests were conducted to determine the ideal RFID tag orientation (read at angles of 0°, 90°, and 270°), various container layouts (linear, separated, curved, operational), and ID methods such as manual, barcode, and RFID performing three trials per method per orientation. Results indicated that 0° was the optimal read angle for minimizing metallic interference, and the operational and curved arrangements significantly outperformed the linear and separated configurations in read speed. 3D printed mounts were developed and tested, increasing the read range of the RFID reader by up to 235% in cases of high metallic interference. The RFID technology demonstrated an average speed increase of 65% over a simplified manual identification, which supports the conclusion that RFID is a more efficient method for large hazardous inventory management and equipment reconciliation. Additionally, capturing meta-data, such as location and date, can be used to query for inventory recall and automated updating of record information.

42 ENGINEERING↗
DOE OSTI2021

Materials Based on Technical Bulk Lignin

Lignin is the second most abundant biopolymer and the main source of aromatic structures on earth. Lignin has long been produced as a byproduct of the pulping process and utilized in low value-added applications like heat. However, lignin has received increased attention in recent years to improve its value through various chemical processes. This Review compiles recent progress in synthesis, properties, and applications of lignin-based materials. The lignin for material applications can often be classified into three categories: technical bulk lignin (TBL), lignin-derived oligomers (LDOs), and lignin-derived phenols (LDPs). Furthermore, this Review focuses on the chemical modifications of TBLs and their applications in novel smart materials like self-healing, stimulus responsive, and shape memory polymers. The conversion of TBL to polymers can be briefly divided into two steps: (1) introduction of polymerizable functional groups into the lignin backbone and (2) polymerization that achieves desired materials. Both lignin functionalization and polymerization approaches are discussed in detail. As such, this work attempts to provide a comprehensive overview that highlights the importance of these approaches for the utilization of the abundant but largely ignored biopolymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ultrasound-Assisted Nonthermal, Nonequilibrium Separation of Organic Molecules from Their Binary Aqueous Solutions: Effect of Solute Properties on Separation

The separation of organic molecules in downstream processes, such as distillation, plays a vital role in biobased chemical production. A comprehensive study was performed here using ultrasonic energy to separate 11 organic molecules from their binary aqueous solutions under nonthermal, nonequilibrium, and phase-change free conditions. A batch sonoseparator with a three-stage mist collection unit allowed direct analysis of ultrasound-generated mist with an HPLC/GC and differentiation and quantification of the vapor and mist. The results showed that the alcohols (1-butanol, ethanol, 1-propanol, and methanol) and acetone were enriched in the ultrasound-generated mist with enrichment ratios of 3.2–5. On the other hand, ethylene glycol, glycerol, γ-valerolactone (GVL), glucose, and sucrose were diluted with dilution ratios in the range of 2.04–15.7 in the mist and vapor generated by ultrasound (or concentrated in the bulk solution). No enrichment nor dilution of acetic acid was observed. The role of various physicochemical parameters such as dynamic viscosity, surface tension, Henry’s law of solubility constant, vapor pressure, and octanol–water partition coefficient in the enrichment was examined. Furthermore, the hydrophobicity of the organic molecules represented by the octanol–water partition coefficient was found to play a crucial role in determining the separation characteristics of the molecules in ultrasound-generated mist and vapor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗