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At least 1,279 records · Page 71

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DOE OSTI2021

COVID 19 vaccine distribution solution to the last mile challenge: Experimental and simulation studies of ultra-low temperature refrigeration system

Most COVID-19 vaccines require ambient temperature control for transportation and storage. Both Pfizer and Moderna vaccines are based on mRNA and lipid nanoparticles requiring low temperature storage. The Pfizer vaccine requires ultra-low temperature storage (between -80 °C and -60 °C), while the Moderna vaccine requires -30 °C storage. Pfizer has designed a reusable package for transportation and storage that can keep the vaccine at the target temperature for 10 days. However, the last stage of distribution is quite challenging, especially for rural or suburban areas, where local towns, pharmacy chains and hospitals may not have the infrastructure required to store the vaccine. Also, the need for a large amount of ultra-low temperature refrigeration equipment in a short time period creates tremendous pressure on the equipment suppliers. In addition, there is limited data available to address ancillary challenges of the distribution framework for both transportation and storage stages. As such, there is a need for a quick, effective, secure, and safe solution to mitigate the challenges faced by vaccine distribution logistics. The study proposes an effective, secure, and safe ultra-low temperature refrigeration solution to resolve the vaccine distribution last mile challenge. Furthermore, the approach is to utilize commercially available products, such as refrigeration container units, and retrofit them to meet the vaccine storage temperature requirement. Both experimental and simulation studies are conducted to evaluate the technical merits of this solution with the ability to control temperature at -30 °C or -70 °C as part of the last mile supply chain for vaccine candidates.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Prophylactic Cranial Irradiation in Patients With High-Risk Metastatic Non-Small Cell Lung Cancer: Quality of Life and Neurocognitive Analysis of a Randomized Phase II Study

To this date, studies regarding the use of prophylactic cranial irradiation (PCI) versus standard of care (SoC) for patients with non-small cell lung cancer have shown limited benefit in survival outcomes, in addition to the potential effects on quality of life (QoL) and neurocognitive function (NCF). This randomized, phase II study evaluated the role of PCI in QoL and NCF, in a population comprised of subjects at a high risk for development of brain metastases (BM).

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Patterns of Initial Relapse from a Phase 3 Study of Response-Based Therapy for High-Risk Hodgkin Lymphoma (AHOD0831): A Report from the Children's Oncology Group

The Children's Oncology Group protocol AHOD0831, for pediatric patients with high-risk classical Hodgkin lymphoma (cHL), used response-adapted radiation fields, rather than larger involved-field radiation therapy (IFRT) that were historically used. This retrospective analysis of patterns of relapse among patients enrolled in the study was conducted to study the potential effect of a reduction in RT exposure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

Experiment and non-local crystal plasticity finite element study of nanoindentation on Al-8Ce-10Mg alloy

Cerium and magnesium strengthened aluminum alloys, or Al-Ce-Mg, is a recently developed alloy family that exhibits good mechanical properties at elevated temperatures (~300 °C). To examine the single-crystal properties of Al-Ce-Mg alloys, nanoindentation experiments are conducted in this study. A crystal plasticity finite element model (CPFEM) with the evolution of geometrically necessary dislocations (GNDs) is applied to simulate the indentation in individual grains. A parametric study is carried out to investigate the sensitivity of each crystal plasticity model parameter to the indentation behavior. The highly sensitive parameters are calibrated by matching the indentation load-depth curves, while the rest parameters are obtained from bulk polycrystal uniaxial tension tests. Overall, satisfactory matching between experiment and simulation is obtained for each individual grain. The calculated hardness, as determined from the experiment, shows the dependence on indent depth, which is captured by the GND model. Furthermore, the effect of grain orientation and neighboring grains to nanoindentation behavior have been discussed with the comparison between the simulation and experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Multimodal analysis for human ex vivo studies shows extensive molecular changes from delays in blood processing

Multi-omic profiling of human peripheral blood is increasingly utilized to identify biomarkers and pathophysiologic mechanisms of disease. The importance of these platforms in clinical and translational studies led us to investigate the impact of delayed blood processing on the numbers and state of peripheral blood mononuclear cells (PBMC) and on the plasma proteome. Similar to previous studies, we show minimal effects of delayed processing on the numbers and general phenotype of PBMCs up to 18 hours. In contrast, profound changes in the single-cell transcriptome and composition of the plasma proteome become evident as early as 4 hours after blood draw. These reflect patterns of cellular activation across diverse cell types that lead to progressive distancing of the gene expression state and plasma proteome from native in situ biology. Differences accumulating during an overnight rest (18 hours) would confound relevant biologic variance related to many underlying disease states.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Detection and attribution of long-term and fine-scale changes in spring phenology over urban areas: A case study in New York State

Spring phenology plays an essential role in climate change, terrestrial ecosystem, and public health. Field-based monitoring and understanding of changes in spring phenology for long periods and in large regions are challenging due to the limited in-site observations. Space-based remotely sensed observations offer great potentials for monitoring decadal spring phenology changes from regional to global scales. However, the coarse-scale remotely sensed observations are insufficient to capture fine-scale spring phenology dynamics, especially in urban areas, and this makes it challenging for understanding the combined effects of climate change and urbanization on spring phenology. We derived the start of phenology season (SOS) in New York State using 30 m Landsat observations from 1990 to 2015 to understand the impact of the environment and urbanization on SOS. The results show that SOS for different years reveals heterogeneous spatial distribution. Most regions of New York State have been experiencing significant spring phenology changes in form of earlier onset of vegetation greening, ranging from 0.2 to 0.6 day/year during 1990 to 2015, and this trend varies slightly with latitudes and urbanization levels. Further, spatial correlation analysis shows that the increase in temperature and urbanization could both promote the advancement of SOS. However, the effect of urbanization (partial correlation coefficient (R) ranges from −0.289 to −0.542) on SOS is greater than the effect of temperature (R ranges from 0.006 to −0.192). The study generates a high spatio-temporal resolution spring phenology dataset for ecological, environmental and public health studies, especially in urban areas, and reveals the importance of better accounting for the urbanization effects when quantifying the SOS dynamics in phenology models.

Landsat↗

DOE OSTI2023

Strength-conductivity synergy via lean alloy design: A study on novel solid stir extrusion of an Al-2Cu-0.1 Nb-0.15Zr (~wt.%) alloy

Aluminum alloys find wide applications in power and transmission cables, and electrical conductors due to their advantageous properties of high electrical conductivity, and lower cost per unit. However, the lower tensile strength compared to copper poses a challenge for the mechanical stability of aluminum-based cables. In this study, we addressed this issue by adopting a process-based alloy design approach, creating a lean alloy with a dilute composition of Al-2Cu-0.1 Nb-0.15Zr (~wt.%). Here, the alloy was processed using a friction stir based novel SolidStir® (SSE) technique, followed by low-temperature aging. The resulting aluminum wire exhibited improved strength (240 MPa) while simultaneously enhancing electrical conductivity (64%IACS). The study employed computational simulations (Thermocalc) and experimental techniques (differential scanning calorimetry and transmission electron microscopy) to thoroughly investigate the microstructure. Microstructural examinations revealed that the precipitation kinetics in SSE and SSE+aged conditions played a significant role in enhancing strength and electrical conductivity. These findings demonstrate the successful achievement of high strength and high electrical conductivity in aluminum wire through a lean alloy design approach.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A split luciferase system for studying coronavirus Mpro dimerization in vitro and in living cells

The main protease enzyme (Mpro) of coronaviruses cleaves the viral polyprotein into functional units essential for virus replication. Prior work has demonstrated that Mpro functions as a homodimer. However, studies on the mechanism of dimerization have been challenging because the purified protease is mostly dimeric, dimerization-defective mutants lack proteolytic activity, and robust cell-based assays have yet to be reported. To enable work on Mpro dimerization, we have developed a quantitative luciferase-based SARS-CoV-2 (SARS2) Mpro biosensor that accurately reports protein dimerization in living cells and, upon purification, also in vitro. Co-transfection of cells with a construct expressing Mpro fused to the 18 kDa LargeBiT of luciferase (LgBiT) and a second construct with Mpro fused to the 1 kDa SmallBiT of luciferase (SmBiT) results in a reconstitution of luciferase activity in a dose-dependent manner that requires conserved residues within the dimerization interface. Proteolytic activity is dispensable for dimerization and, uniquely, a C145A catalytically inactive mutant exhibits enhanced dimerization signal likely due to lower cytotoxicity. Mpro enzymes from multiple different coronaviruses also dimerize in this system, indicating mechanistic conservation. Interestingly, this dimerization biosensor also provides a quantitative read-out of inhibitor-facilitated dimerization. Covalent SARS2 Mpro inhibitors such as nirmatrelvir cause a 3- to 5-fold increase in luciferase activity. Together with corroborating structural, biophysical, and molecular dynamics experiments, our studies support a model in which covalent Mpro inhibitors such as nirmatrelvir simultaneously block catalytic activity and induce allosteric stabilization of the dimeric complex.

SARS-CoV-2 main protease (Mpro/3CLpro)↗

DOE OSTI2020

Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in-situ small and ultra-small angle X-ray scattering

Predicting the stability of suspensions composed of anisotropic particles is difficult due to the complexity and interplay of hydrodynamic and colloidal forces. For example, it is not well understood how non-spherical particle shapes affect suspension-rheological responses. This study presents evidence showing how the stacking of boehmite platelets dispersed in aqueous solution leads to moderate shear thinning, even at low boehmite mass fractions. Wide angle X-ray, small angle X-ray, and ultra-small angle X-ray scattering were used to simultaneously monitor changes to the size and fractal dimensions of boehmite aggregates from 6 – 10,000 Å as the sample was recirculated through an in situ capillary rheometer. The latter also provided simultaneous measurements of the viscosity of the suspensions. Computational fluid dynamics modeling of the apparatus was used to provide a more rigorous analysis of the fluid flow. In addition to shear-induced aggregation/fragmentation correlated to a complicated balance between hydrodynamic and colloidal forces, the results indicate that orientationally-dependent interactions, arising from non-spherical boehmite aggregate sub-units, may explain the relatively large experimental viscosity when the hydrodynamic force is small compared to colloidal forces. Ultimately, the results from this study can provide a foundation for future work investigating particle shape effects on colloidal and hydrodynamics forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Spectral induced polarization signatures of smoldering remediation enhanced with colloidal activated carbon: An experimental study

Monitoring the remediation of soil and groundwater contaminated by organic compounds remains highly challenging. The spectral induced polarization (SIP) method exhibits significant promise for monitoring changes to the electrical properties of soils that are undergoing remediation. Thermal treatments, such as smoldering combustion, have become established remediation techniques for destroying contaminants. Smoldering combustion is now being supported by colloidal activated carbon (CAC), with CAC able to adsorb contaminants and supplement the fuel source for destroying contaminants. The objective of this study is to investigate the potential of SIP for tracking the smoldering remediation of imitated field soils supplemented with CAC. SIP column experiments were first conducted to assess the response of SIP to varying concentrations of CAC in field soils that contain, or do not contain, organic material (OM). Here these results demonstrate that increasing OM and CAC contents increase both the real and imaginary components of the complex conductivity, with the imaginary conductivity also showing frequency dependence. Next, a suite of smoldering and SIP column experiments was conducted to investigate if SIP can detect changes in imitated field soils of varying OM and CAC contents that have been remediated by smoldering combustion. The SIP results on the examined soils both before and after smoldering show that SIP can detect changes in the real conductivity, and particularly the imaginary conductivity, between different soil compositions and different stages of the remediation process. High resolution scanning electron microscopy (SEM) imaging was performed on all samples to validate the SIP and smoldering experiments, confirming significant reductions in carbon after smoldering. Overall, this study suggests that SIP has potential to detect changes in the electrical properties of field soils due to the addition of remedial fluids like CAC and contaminant destruction by smoldering remediation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Diffusion coefficient and nucleation density studies on electrochemical deposition of aluminum from chloroaluminate ionic liquid electrolytes

In this study, aluminum was electrodeposited from ionic liquids comprising a melt of alkyl imidazolium chlorides and aluminum chloride (AlCl 3 ). The ionic liquids utilized in this study were 1-ethyl-3-methyl-imidazolium chloride (EMIC)-AlCl 3 , 1-butyl-3-methylimidazolium chloride (BMIC)-AlCl 3 , and 1-hexyl-3-methyl-imidazolium chloride (HMIC)-AlCl 3 at the AlCl 3 mole fraction of 0.667 (molar ratio of 1:2). The electrochemical behavior of chloroaluminate species in the three ionic liquids was investigated by cyclic voltammetry (CV) and chronoamperometry (CA) techniques at different temperatures. The cyclic voltammograms indicated that the reduction of Al 2 Cl 7 – species to metallic aluminum followed a diffusion-controlled phenomenon. Moreover, even at a less negative applied potential, the higher current density was obtained for EMIC-AlCl 3 ionic liquid. That indicates that EMIC-AlCl 3 favors less energy consumption during the electrodeposition. The chronoamperometric analysis revealed that the onset of aluminum deposition from such ionic liquids proceeds via a three-dimensional instantaneous nucleation process. The concentrations of Al 2 Cl 7 – ions in the ionic liquids were calculated based on the thermodynamic data, which were 2520, 2271, and 2035 mol m –3 for EMIC-AlCl 3 , BMIC-AlCl 3 , and HMIC-AlCl 3 , respectively. The diffusion coefficient (D) values of Al 2 Cl 7 – species in such ionic liquids were also calculated at various temperatures. The D values determined from the CA technique at 363 K are 2.16 × 10 –11 , 1.03 × 10 –11 , and 0.87 × 10 –11 m 2 s –1 for EMIC-AlCl 3 , BMICAlCl 3 , and HMIC-AlCl 3 , respectively. In addition, the D value increased as temperature increased and decreased as the hydrocarbon group in the ionic liquid increased. As a result, the calculated grain sizes of nucleation range from 2 to 4 μm for these ionic liquids and are in good agreement with experimental data obtained from SEM micrographs.

42 ENGINEERING↗

DOE OSTI2020

Quantifying the effects of urbanization on floods in a changing environment to promote water security — A case study of two adjacent basins in Texas

The increased occurrence of flood events resulting from urbanization and global climate change is a great threat to water security. To systematically evaluate the impacts of urbanization on floods, here we applied a paired catchments approach to two adjacent river basins in south-central Texas — the San Antonio River Basin (SARB), with fast urbanization; and the Guadalupe River Basin (GRB), with little land cover change. A physics-based distributed hydrological model — the Distributed Hydrology Soil Vegetation Model, embedded with a multi-purpose reservoir module (DHSVM-Res) — was used to simulate streamflow and reservoir storage. The simulations were conducted under different land cover scenarios, including a newly developed continuous land cover series (CLCS). Holistic analyses were then conducted for the paired basins using three methods: analyzing the selected flood events, detecting change points (CP) of monthly floods, and testing the elasticity of long-term flood regimes. The results suggest that: (1) urbanization may reduce lag time and elevate flood peaks significantly by 3–30% in our study area; (2) when there is little land cover change, changing climate is the major driver of variations in the monthly maximum streamflow (MMS); (3) fast urbanization can amplify streamflow variability, increase MMS significantly, and thus alter the timing of CP; and (4) the mean MMS of observed streamflow in the SARB has increased by as much as 75.7% from the pre-CP to post-CP periods. This comprehensive study fills in a gap in our current understanding of the isolated impacts of urbanization on flooding and is expected to support future explorations of anthropogenic influences on floods.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Impacts of climate change on future hurricane induced rainfall and flooding in a coastal watershed: A case study on Hurricane Harvey

The warming climate is likely to increase hurricane-associated extreme rainfall and lead to sea-level rise (SLR). Thus, how the floods induced by intense hurricanes respond to these potential changes is of great concern. This study investigates the future warmer climate impacts on hurricane-induced extreme rainfall, and—more importantly—the subsequent compound flooding at the watershed scale (from an event-based analysis perspective). To this goal, a modeling framework is designed based on the Distributed Hydrology Soil Vegetation Model (DHSVM), the Two-Dimensional fvand the Regional Community Earth System Model (R-CESM). The framework was applied to Hurricane Harvey (2017) at the Clear Creek watershed (a coastal watershed in the southern Houston) as a case study. The results show that the projected maximum rainfall totals over the watershed would be exacerbated by 17.7 % and 49.7 % in the 2050s and 2090s (respectively) under Representative Concentration Pathway 8.5 (RCP 8.5). This means a 16.1 % increase in Harvey rainfall over the watershed per degree Celsius increase in Mean Surface Temperature over the Gulf of Mexico region (18°~31° N, 77°~98° W). Meanwhile, the increases in maximum inundation extent would be 11.0 % (2050s) and 19.5 % (2090s). Furthermore, considerable increases in maximum inundation depth and duration in regions along the middle and downstream of Clear Creek (and also those around Clear Lake) are expected. The projected SLR will have little effect on the maximum inundation depth and extent if storm surge changes are not taken into account; meanwhile, it will influence the inundation duration at downstream locations. In conclusion, this modeling framework can be also applied at other coastal watersheds to evaluate the projected climate change impacts on the compound flooding induced by extreme climate events.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Laser additive manufacturing for infrastructure repair: A case study of a deteriorated steel bridge beam

As our transportation infrastructure ages, its deterioration is becoming a growing concern. Rapid and effective methods for repair can reduce the need for time-and cost-intensive replacement of structures such as roadway bridges. In this work, laser-based additive manufacturing (AM) was developed for the re-pair of damaged beams in steel bridges. A corroded structural beam of low-carbon A36 steel was selected for this case study and 316L stainless steel was used for repair due to its excellent mechanical properties and corrosion resistance. Simulated repair experiments were performed on specimens extracted from the beam, and prepared with various groove shapes (Rectangular, Trapezoidal, and U-shaped). More in-depth parametric and microstructural studies were carried out with a series of U-shaped specimens repaired with the linear laser input energy varied from 19.5 to 30.0 J mm -1 . The tensile properties of the repaired specimens and interface structures were also investigated in detail. It was found that the repaired specimens had a slightly higher tensile strength despite a reduction in tensile elongation compared to the A36 steel base metal. The influence of interfacial microstructure and heterogeneity on the mechanical proper-ties of the repaired specimens was discussed. Furthermore, our work suggests the promising potential to employ AM for structural repair and provides fundamental insights into processing-structure-property relationships in laser AM-repaired materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Numerical study of the effect of propped surface area and fracture conductivity on shale gas production: Application for multi-size proppant pumping schedule design

Hydraulic fracturing is a technique extensively used in the oil and gas industry, where water, proppant (sand) and additives are injected into unconventional reservoirs to enhance the recovery of shale hydrocarbon. Although some previous studies have developed pumping schedules that maximize gas production for a single-size proppant, there are very few studies that consider the effect of varying proppant diameters across pumping stages on shale gas production. Motivated by this, we carried out an extensive sensitivity analysis to determine the effect of different proppant diameters on the average fracture conductivity (FC), average propped surface area (PSA) and cumulative shale gas production volume. We found out that the cumulative shale gas production volume depends on both the average PSA and average FC. We also found out that small-diameter proppant resulted in higher average PSA and lower average FC, whereas large-diameter proppant resulted in lower average PSA and higher average FC. Hence, we designed a multi-size proppant pumping schedule considering both of these parameters into account for simultaneously propagating multiple fractures to maximize shale gas production from unconventional reservoirs. Since the size of injected proppant particles determines the average PSA and average FC for the propped hydraulic fractures, we developed a novel framework called Sequentially Interlinked Modeling Structure (SIMS) to predict the average PSA, average FC and cumulative shale gas production volume at the end of 10 years for a given pumping schedule. Then, we used this SIMS framework to obtain a multi-size proppant pumping schedule that maximizes shale gas production. In closing, we demonstrated that the obtained pumping schedule gives a cumulative shale gas production volume greater than the values obtained from the existing pumping schedules.

03 NATURAL GAS↗

DOE OSTI2023

Ab initio study of the structure and properties of amorphous silicon hydride from accelerated molecular dynamics simulations

This paper presents a large-scale ab initio simulation study of amorphous silicon hydride (a-Si 1-x H x ) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by combining accelerated molecular dynamics (MD) simulations with first-principles density-functional calculations. The accelerated MD scheme relied on classical metadynamics, which enabled the development of 2500+ high-quality structural models of a-Si 1-x H x , with system sizes ranging from 150 to 6000 atoms and hydrogen concentrations vary from 6 to 20 at. %. The resulting amorphous networks were found to be completely free from any coordination defects and that they all exhibited a pristine band-gap in their electronic spectrum. The microstructural properties of hydrogen distributions were examined with an emphasis on the presence of isolated and clustered environments of hydrogen atoms. The results were compared with experimental data obtained from X-ray diffraction, infrared spectroscopy and nuclear magnetic resonance studies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

First-principles study of the surface properties of uranium carbides

Uranium carbides have attracted renewed interest as advanced nuclear fuels for Generation IV reactors. As an important property required for gas bubble modeling in nuclear fuels, the surface energy of uranium carbides is scarce in literature. In this work, we study the surface properties of uranium carbides by first-principles density functional theory calculations. Surface orientations with maximum Miller index up to 3, 2 and 2 are investigated for UC, U 2 C 3 and α-UC 2 , respectively. By studying the effects of surface termination and chemical potential on surface energy, we identify the factors that determines the surface stability. From the calculated surface energies, the surface properties of uranium carbide single crystals are obtained from Wulff construction, including equilibrium morphology, dominant surface orientation and area weighted surface energy.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗