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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Promoting CO 2 Release from CO 3 2- -Containing Solvents during Water Electrolysis for Direct Air Capture

The pH swings from water electrolysis are leveraged to condition OH – -based facile CO 2 capture solvents using an electrochemical flow cell for direct air capture (DAC). Besides demonstrating the DAC using a membrane contactor, promoting CO 2 release from a CO 3 2– solution at the anode is specifically studied by adjusting the volumetric flow rate, anode chamber volume, residence time, and K 2 CO 3 concentration. Through case-by-case comparisons coupled with modeled results, increasing current, reducing volumetric flow rate, and/or reducing CO 3 2– concentration are the effective methods to promote CO 2 release from a CO 3 2– -containing solvent, whereas enlarging the anode chamber volume poses a minor effect. Moreover, the discrepancies between the experimental and modeled results may be caused by H + crossover rather than K + transport through the Nafion membrane during water electrolysis based upon the total alkalinity measurements for the K 2 CO 3 solutions gleaned from the anode. Here, it is believed that such results will provide guidance to design and operate an electrochemical flow cell for electrochemistry-assisted DAC and point source CO 2 capture.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Hydrogen-powered Electrochemically-driven CO 2 Removal from Air Containing 400 to 5000 ppm CO 2

The performance of a hydrogen-powered, electrochemically-driven CO 2 separator (EDCS) was demonstrated at cathode inlet CO 2 concentrations from 400 ppm to 5,000 ppm. The impact of current density and CO 2 concentration were evaluated to predict operating windows for various applications. The single-cell data was used to scale a 100 cm 2 , multi-cell stack using a shorted-membrane design for four applications: direct air capture (DAC), hydroxide exchange membrane fuel cell (HEMFC) air pretreatment, submarine life support, and space habitation. For DAC, a 339-cell EDCS stack (7.7 L, 17 kg) was projected to remove 1 tonne CO 2 per year. The addition of the EDCS in HEMFC systems would result in nearly a 30% increase in volume, and therefore further improvements in performance would be necessary. A module containing five 338-cell EDCS stacks (38 L, 85 kg) in parallel can support a 150 person crew at 2.1% of the volume of the liquid amine system employed in submarines. For space habitation, a 109-cell EDCS stack (3.2 L, 10 kg) is adequate for 6 crewmembers, and is less than 1% the size and 5% the weight of the current CO 2 removal system installed on the International Space Station.

25 ENERGY STORAGE↗
DOE OSTI2025

Building High-Energy Silicon-Containing Batteries Using Off-The-Shelf Materials

The technology of silicon anodes appears to be reaching maturity, with high-energy Si cells already in pilot-scale production. However, the performance of these systems can be difficult to replicate in academic settings, making it challenging to translate research findings into solutions that can be implemented by the battery industry. Part of this difficulty arises from the lack of access to engineered Si particles and anodes, as electrode formulations and the materials themselves have become valuable intellectual property for emerging companies. Here, we summarize the efforts by Argonne’s Cell Analysis, Modeling, and Prototyping (CAMP) Facility in developing Si-based prototypes made entirely from commercially available materials. We describe the many challenges we encountered when testing high-loading electrodes (>5 mAh cm −2 ) and discuss strategies to mitigate them. With the right electrode and electrolyte design, we show that our pouch cells containing ≥ 70 wt% SiO x can achieve 600–1,000 cycles at C/3 and meet projected energy targets of 700 Wh L −1 and 350 Wh kg −1 . These results provide a practical reference for research teams seeking to advance silicon-anode development using accessible materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Capacity Gain in Li-Ion Cells with Silicon-Containing Electrodes

Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang equalization and excessive electrolyte oxidation, are unlikely to be significant. Here, we combine simulations and experiments to analyze four cases that can produce increased capacity in Si cells. Three of these pathways relate to “break-in” processes, where improved mass and charge transport can lead to increased access to active electrode domains and decreased cell impedance. The fourth case occurs at high levels of prelithiation, when the positive electrode (PE) is completely replenished with Li + at the end of cell discharge. We show that the commonality among these mechanisms is that the underlying transformations change the potentials experienced by electrodes at the end of half-cycles, increasing the Li + inventory available to the cell. A quantitative framework to describe these effects is presented, enabling these ideas to be extended to other battery systems.

25 ENERGY STORAGE↗
DOE OSTI2014

Fluorinated Electrolytes for Li-S Battery: Suppressing the Self-Discharge with an Electrolyte Containing Fluoroether Solvent

The fluorinated electrolyte containing a fluoroether 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) was investigated as a new electrolyte for lithium-sulfur (Li-S) batteries. The low solubility of lithium polysulfides (LiPS) in the fluorinated electrolyte reduced the parasitic reactions with Li anode and mitigated the self-discharge by limiting their diffusion from the cathode to the anode. The use of fluorinated ether as a co-solvent and LiNO3 as an additive in the electrolyte shows synergetic effect in suppressing the self-discharge of Li-S battery due to the formation of the solid electrolyte interphase (SEI) on both sulfur cathode and the lithium anode. The Li-S cell with the fluorinated electrolyte showed prolonged shelf life at fully charged state.

Fluorinated electrolyte↗
DOE OSTI2015

The contamination mechanism and behavior of amide bond containing organic contaminant on PEMFC

In this paper, a study is presented of the effects of an organic contaminant containing an amide bond (-CONH-), ε-caprolactam, on polymer electrolyte membrane fuel cells (PEMFCs). The ε-caprolactam has been detected in leachates from polyphthalamide materials that are being considered for use as balance-of-plant structural materials for PEMFCs. Contamination effects from ε-caprolactam in Nafion membranes are shown to be controlled by temperature. A possible explanation of the temperature effect is the endothermic ring-opening reaction of the amide bond (-NHCO-) of the cyclic ε-caprolactam. UV-vis and ATR-IR spectroscopy studies confirmed the presence of open ring structure of ε-caprolactam in membranes. The ECSA and kinetic current for the ORR of the Pt/C catalyst were also investigated and were observed to decrease upon contamination by the ε-caprolactam. By comparison of the CVs of ammonia and acetic acid, we confirmed the adsorption of carboxylic acid (-COOH) or carboxylate anion (-COO-) onto the surface of the Pt. In conclusion, a comparison of in situ voltage losses at 80°C and 50°C also revealed temperature effects, especially in the membrane, as a result of the dramatic increase in the HFR.

14 SOLAR ENERGY↗
DOE OSTI2018

MCR Container Tools

MathWorks' MATLAB is widely used in academia and industry for prototyping, data analysis, data processing, etc. Many users compile their programs using the MATLAB Compiler to run on workstations/computing clusters via the free MATLAB Compiler Runtime (MCR). The MCR facilitates the execution of code calling Application Programming Interfaces (API) functions from both base MATLAB and MATLAB toolboxes. In a Linux environment, a sizable number of third-party runtime dependencies (i.e. shared libraries) are necessary. Unfortunately, to the MTLAB community's knowledge, these dependencies are not documented, leaving system administrators and/or end-users to find/install the necessary libraries either as runtime errors resulting from them missing or by inspecting the header information of Executable and Linkable Format (ELF) libraries of the MCR to determine which ones are missing from the system. To address various shortcomings, Docker Images based on Community Enterprise Operating System (CentOS) 7, a derivative of Redhat Enterprise Linux (RHEL) 7, containing recent (2015-2017) MCR releases and their dependencies were created. These images, along with a provided sample Docker Compose YAML Script, can be used to create a simulated computing cluster where MATLAB Compiler created binaries can be executed using a sample Slurm Workload Manager script.

Haas, NicholasQ↗
DOE OSTI2022

Targeting a proteolytic neoepitope on CUB domain containing protein 1 ( CDCP1 ) for RAS -driven cancers

Extracellular proteolysis is frequently dysregulated in disease and can generate proteoforms with unique neoepitopes not found in healthy tissue. Here, we demonstrate that Abs that selectively recognize a proteolytic neoepitope on CUB domain containing protein 1 (CDCP1) could enable more effective and safer treatments for solid tumors. CDCP1 is highly overexpressed in RAS-driven cancers, and its ectodomain is cleaved by extracellular proteases. Biochemical, biophysical, and structural characterization revealed that the 2 cleaved fragments of CDCP1 remain tightly associated with minimal proteolysis-induced conformational change. Using differential phage display, we generated recombinant Abs that are exquisitely selective to cleaved CDCP1 with no detectable binding to the uncleaved form. These Abs potently targeted cleaved CDCP1-expressing cancer cells as an Ab-drug conjugate, an Ab-radionuclide conjugate, and a bispecific T cell engager. In a syngeneic pancreatic tumor model, these cleaved-specific Abs showed tumor-specific localization and antitumor activity with superior safety profiles compared with a pan-CDCP1 approach. Targeting proteolytic neoepitopes could provide an orthogonal "AND" gate for improving the therapeutic index.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

PdWND3A, a wood-associated NAC domain-containing protein, affects lignin biosynthesis and composition in Populus

Abstract Background Plant secondary cell wall is a renewable feedstock for biofuels and biomaterials production. Arabidopsis VASCULAR-RELATED NAC DOMAIN (VND) has been demonstrated to be a key transcription factor regulating secondary cell wall biosynthesis. However, less is known about its role in the woody species. Results Here we report the functional characterization of Populus deltoides WOOD-ASSOCIATED NAC DOMAIN protein 3 (PdWND3A), a sequence homolog of Arabidopsis VND4 and VND5 that are members of transcription factor networks regulating secondary cell wall biosynthesis. PdWND3A was expressed at higher level in the xylem than in other tissues. The stem tissues of transgenic P. deltoides overexpressing PdWND3A ( OXPdWND3A ) contained more vessel cells than that of wild-type plants. Furthermore, lignin content and lignin monomer syringyl and guaiacyl (S/G) ratio were higher in OXPdWND3A transgenic plants than in wild-type plants. Consistent with these observations, the expression of FERULATE 5-HYDROXYLASE1 (F5H1) , encoding an enzyme involved in the biosynthesis of sinapyl alcohol (S unit monolignol), was elevated in OXPdWND3A transgenic plants. Saccharification analysis indicated that the rate of sugar release was reduced in the transgenic plants. In addition, OXPdWND3A transgenic plants produced lower amounts of biomass than wild-type plants. Conclusions PdWND3A affects lignin biosynthesis and composition and negatively impacts sugar release and biomass production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Highly Catalytically Active High-spin Single-atom Iron Catalyst Supported by Catechol-containing Microporous 2D Polymer

Traditionally, Fe-SACs are prepared through energy-intense processes, which often lead to the loss of precision in structural features from the starting substrates and impeding rational design. In this work, we have described the synthesis of a unique catechol-containing porous polymer with designed features in the substrates maintained, affording atomically dispersed iron catalyst (Fe-SAC) through treatment of ferrous chloride (FeCl 2 ). An aberration-corrected scanning transmission electron microscope (AC-STEM) and synchrotron X-ray absorption spectroscopy (XAS) were employed to shed light on the local coordination geometry of the atomically dispersed iron catalyst. The resulting Fe-SAC exhibits excellent catalytic performance in reduction of nitroaromatics with highest molar K app among all Fe based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2024

GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2013

Clostridium botulinum Strain Af84 Contains Three Neurotoxin Gene Clusters: Bont/A2, bont/F4 and bont/F5

Sanger and shotgun sequencing of Clostridium botulinum strain Af84 type Af and its botulinum neurotoxin gene (bont) clusters identified the presence of three bont gene clusters rather than the expected two. The three toxin gene clusters consisted of bont subtypes A2, F4 and F5. The bont/A2 and bont/F4 gene clusters were located within the chromosome (the latter in a novel location), while the bont/F5 toxin gene cluster was located within a large 246 kb plasmid. These findings are the first identification of a C. botulinum strain that contains three botulinum neurotoxin gene clusters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

The Arabidopsis domain of unknown function 1218 (DUF1218) containing proteins, MODIFYING WALL LIGNIN-1 and 2 (At1g31720/MWL-1 and At4g19370/MWL-2) function redundantly to alter secondary cell wall lignin content

DUF1218 is a land plant-specific innovation and has previously been shown to be associated with cell wall biology, vasculature patterning and abiotic/biotic stress response. The Arabidopsis genome encodes 15 members, two of which (At1g31720 and At4g27435) are preferentially expressed in the secondary cell wall depositing inflorescence stems. To further our understanding of the roles of DUF1218-containing proteins in secondary cell wall biology, we functionally characterized At1g31720 (herein referred to as MODIFYING WALL LIGNIN -1 or MWL -1). Since related gene family members may contribute to functional redundancy, we also characterized At4g19370 ( MWL -2), the most closely related gene to MWL -1 in the protein family. Subcellular localization revealed that both Arabidopsis proteins are targeted to the cell periphery. The single T-DNA knockout lines, mwl -1 and mwl -2, and independent overexpression lines showed no significant differences in plant growth or changes in total lignin content relative to wild-type (WT) control plants. However, the double homozygous mutant, mwl -1/ mwl -2, had smaller rosettes with a significant decrease in rosette fresh weight and stem height relative to the WT control at four weeks and six weeks, respectively. Moreover, mwl -1/ mwl -2 showed a significant reduction in total lignin content (by ca. 11% relative to WT) and an increase in syringyl/guaiacyl (S/G) monomer ratio relative to the control plants. Lastly, our study has identified two additional members of the DUF1218 family in Arabidopsis as novel contributors to secondary cell wall biology, specifically lignin biosynthesis, and these proteins appear to function redundantly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fabrication of lignocellulosic biomass paper containing nanofibrillated biomass

Fibrillated cellulose has been frequently used for making nanopapers and thin films. However, limited work has been carried out in the construction of such materials using native lignocellulosic biomass. Making papers from fibrillated biomass allows complete utilization of whole plant material and may reduce chemical and energy consumption. Ultra-friction grinding was used to directly fibrillate knife-milled poplar into micro- to nano-sized biomass fibers. Papers were made using the fibrillated biomass containing nanofibrillated biomass and their mechanical properties were tested. Biomass papers made via press-drying had higher tensile strength than papers made by air-drying. A higher press-drying temperature of 180 °C produced stronger papers than at 150 °C. Guar gum substantially increased the strength of the press-dried papers in comparison to cationic starch. Press-drying increased the thermogravimetric peak decomposition temperature by 13 °C in comparison to air-drying.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Modeling the strength and ductility of magnesium alloys containing nanotwins

ABSTRACT Magnesium alloys have been receiving much attention recently as potential lightweight alternatives to steel for automotive and other applications, but the poor formability of these alloys at low temperatures has limited their widespread adoption for automotive applications. Recent work with face centered cubic (FCC) materials has shown that introduction of twins at the nanometer scale in ultra-fine grained FCC polycrystals can provide significant increase in strength with a simultaneous improvement in ductility. This objective of this work is to explore the feasibility of extending this concept to hexagonal close packed (HCP) materials, with particular focus on using this approach to increase both strength and ductility of magnesium alloys. A crystal plasticity based finite element (CPFE) model is used to study the effect of varying the crystallographic texture and the spacing between the nanoscale twins on the strength and ductility of HCP polycrystals. Deformation of the material is assumed to occur by crystallographic slip, and in addition to the basal and prismatic slip systems, slip is also assumed to occur on the {1 0 $\bar 1$ 1} planes that are associated with compression twins in these materials. The slip system strength of the pyramidal systems containing the nanotwins is assumed to be much lower than the strength of the other systems, which is assumed to scale with the spacing between the nanotwins. The CPFE model is used to compute the stress-strain response for different microstrucrutral parameters, and a criterion based on a critical slip system shear strain and a critical hydrostatic stress is used to compute the limiting strength and ductility, with the ultimate goal of identifying the texture and nanotwin spacing that can lead to the optimum values for these parameters.

Gorti, S. B.↗

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