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There are no author-identified significant results in this report.
There are no author-identified significant results in this report.
There are no author-identified significant results in this report.
There are no author-identified significant results in this report.
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A kinetic analysis of a “declick” reaction is described. Compound 1, previously reported to couple an amine and a thiol (i.e. “click”) under mild aqueous conditions to create 2, undergoes release of the unaltered coupling partners upon triggering with dithiothreitol (DTT). In the study reported herein various aniline derivatives possessing para-electron donating and withdrawing groups were used as the amines. UV/vis spectroscopy of the declick reaction shows time-dependent spectra lacking isosbestic points, implying a multi-step mechanism. Global data fitting using numerical integration of rate equations and singular value decomposition afforded the spectra and time-dependence of each species, as well as rate constants for each step. The kinetic analysis reveals a multi-step process with an intermediate where both thiols of DTT have added prior to expulsion of the aniline leaving group, followed by rearrangement to the final product. Hammett plots show a negative rho value on two of the steps, indicating positive charge building (i.e. reduction of a negative charge) in the step leading to the intermediate and its ratedetermining breakdown. Overall, the kinetic study reported herein gives a complete mechanistic picture of the declick reaction.
This Acceptable Knowledge (AK) Summary Report has been prepared for the Central Characterization Program (CCP) for remote-handled (RH) transuranic (TRU) waste generated and managed by the Materials and Fuels Complex (MFC), formerly Argonne National Laboratory-West (ANL-W) and part of the Idaho National Laboratory (INL). The waste described in this report, depleted uranium ingots (waste stream ID-MFC-DU-INGOT), was historically generated in Building 765, the Fuel Conditioning Facility (FCF), formerly, Hot Fuel Examination Facility (HFEF)-South. This AK Summary Report, along with the referenced supporting documents, provides a defensible and auditable record of AK for the designated waste stream, depleted uranium ingots, produced from the FCF electrorefining process. The references and AK source documents used to prepare this report are listed in Sections 8.0 and 9.0 respectively. The source documents cited throughout this report are identified by alphanumeric designations corresponding to a unique Source Document Tracking Number (e.g., AKA01, C001, CCE01, DR001, M001, P001, and U001).
This report summarizes the results of a collaborative efforts between Oak Ridge National Laboratory (ORNL) and Catalyxx Inc. to investigate scale-up of Catalyxx’s Ethanol upgrading to higher alcohols process. The study was funded by the U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) under CRADA (Cooperative Research and Development Agreement) No: NFE-20-08396. The project is part of the Direct Funding Opportunity (DFO) for Computational Science to Enable Bioenergy program which utilized computational toolsets developed by the Consortium for Computational Physics and Chemistry, a multi-laboratory consortium in BETO. The report here summarizes a packed-bed reactor modeling effort spanning the range from lab to industrial scale (from 4 gram to 5-ton catalyst beds), and examining reactor design, process optimization strategies, and suggested design and operating conditions for Catalyxx’s ethanol upgrading plants. The results in this report have been shared in monthly steering meetings and presentations are available in the shared data house owned by Catalyxx. The modeling effort helped to define optimum operation conditions for maximum alcohol selectivity and yield: i.e., temperature control scenarios ranging from adiabatic to isothermal, feed rate, pressure, and inlet H 2 /Ethanol ratio. The modeling results were verified at lab-(4 gram) and pre-pilot (4 kg) scales and has been used to evaluate a 5-ton packed-bed reactor and identify operating conditions to maximize the butanol yield. Special focus was given to understanding mass-transfer effects in the pre-pilot and pilot-scale reactors, over the domain of flow rate, pressure, feed composition, pellet size, shape, porosity, bed voidage, and reactor dimensions (i.e., length/diameter). Modeling was also used to evaluate innovative reactor design concepts such as water removal to improve alcohol selectivity and yield, and a reactor with an additional side inlet to facilitate quenching. These concepts were thoroughly explored, and potential benefits were disclosed. The results in this report are summarized and described qualitatively to protect the IP rights of Catalyxx. The details have been shared with the Catalyxx team in the regular steering meetings. At the end of the project, Catalyxx Inc. announced a successful demonstration of pilot scale operation in Seville, Spain.
Raising the efficiency ceiling of multi-junction solar cells (MJSCs) through the use of more optimal band gap configurations of next-generation MJSC is crucial for concentrator and space systems. Towards this goal, we propose two strain balanced multiple quantum well (SBMQW) structures to tune the bandgap of InGaP-based solar cells. These structures are based on In{sub x}Ga{sub 1−x}As{sub 1−z}P{sub z}/In{sub y}Ga{sub 1−y}P (x > y) and In{sub x}Ga{sub 1−x}P/In{sub y}Ga{sub 1−y}P (x > y) well/barrier combinations, lattice matched to GaAs in a p-i-n solar cell device. The bandgap of In{sub x}Ga{sub 1−x}As{sub 1−z}P{sub z}/In{sub y}Ga{sub 1−y}P can be tuned from 1.82 to 1.65 eV by adjusting the well composition and thickness, which promotes its use as an efficient subcell for next generation five and six junction photovoltaic devices. The thicknesses of wells and barriers are adjusted using a zero net stress balance model to prevent the formation of defects. Thin layers of InGaAsP wells have been grown thermodynamically stable with compositions within the miscibility gap for the bulk alloy. The growth conditions of the two SBMQWs and the individual layers are reported. The structures are characterized and analyzed by optical microscopy, X-ray diffraction, photoluminescence, current-voltage characteristics, and spectral response (external quantum efficiency). The effect of the well number on the excitonic absorption of InGaAsP/InGaP SBMQWs is discussed and analyzed.
In 2010, nuclear weapon effects experts at Sandia National Laboratories (SNL) were asked to provide a quick reference document containing estimated prompt nuclear effects. This report is an update to the 2010 document that includes updated model assumptions. This report addresses only the prompt effects associated with a nuclear detonation (e.g., blast, thermal fluence, and prompt ionizing radiation). The potential medium- and longer-term health effects associated with nuclear fallout are not considered in this report because, in part, of the impracticality of making generic estimates given the high dependency of fallout predictions on the local meteorological conditions at the time of the event. The results included in this report also do not consider the urban environment (e.g., shielding by or collapse of structures) which may affect the extent of prompt effects. It is important to note that any operational recommendations made using the estimates in this report are limited by the generic assumptions considered in the analysis and should not replace analyses made for a specific scenario/device. Furthermore, nuclear effects experts (John Hogan, SNL, and Byron Ristvet, Defense Threat Reduction Agency (DTRA)) have indicated that the accuracy of effects predictions below 0.5 kilotons (kT) or 500 tons nuclear yield have greater uncertainty because of the limited data available for the prompt effects in this regime. The Specialized Hazard Assessment Response Capability (SHARC) effects prediction tool was used for these analyses. Specifically, the NUKE model within SHARC 2021 Version 10.2 was used. NUKE models only the prompt effects following a nuclear detonation. The algorithms for predicting range-to-output data contained within the NUKE model are primarily based on nuclear test effects data. Probits have been derived from nuclear test data and the U.S. Environmental Protection Agency (EPA) protective action guides. Probits relate the probability of a hazard (e.g., fatality or injury) caused by a given insult (e.g., overpressure, thermal fluence, dose level). Several probits have been built into SHARC to determine the fatality and injury associated with a given level of insult. Some of these probits differ with varying yield. Such probits were used to develop the tables and plots in this report.
ABSTRACT Adaptation via natural selection is an important driver of evolution, and repeatable adaptations of replicate populations, under conditions of a constant environment, have been extensively reported. However, isolated groups of populations in nature tend to harbor both genetic and physiological divergence due to multiple selective pressures that they have encountered. How this divergence affects adaptation of these populations to a new common environment remains unclear. To determine the impact of prior genetic and physiological divergence in shaping adaptive evolution to accommodate a new common environment, an experimental evolution study with the sulfate-reducing bacterium Desulfovibrio vulgaris Hildenborough (DvH) was conducted. Two groups of replicate populations with genetic and physiological divergence, derived from a previous evolution study, were propagated in an elevated-temperature environment for 1,000 generations. Ancestor populations without prior experimental evolution were also propagated in the same environment as a control. After 1,000 generations, all the populations had increased growth rates and all but one had greater fitness in the new environment than the ancestor population. Moreover, improvements in growth rate were moderately affected by the divergence in the starting populations, while changes in fitness were not significantly affected. The mutations acquired at the gene level in each group of populations were quite different, indicating that the observed phenotypic changes were achieved by evolutionary responses that differed between the groups. Overall, our work demonstrated that the initial differences in fitness between the starting populations were eliminated by adaptation and that phenotypic convergence was achieved by acquisition of mutations in different genes. IMPORTANCE Improving our understanding of how previous adaptation influences evolution has been a long-standing goal in evolutionary biology. Natural selection tends to drive populations to find similar adaptive solutions for the same selective conditions. However, variations in historical environments can lead to both physiological and genetic divergence that can make evolution unpredictable. Here, we assessed the influence of divergence on the evolution of a model sulfate-reducing bacterium, Desulfovibrio vulgaris Hildenborough, in response to elevated temperature and found a significant effect at the genetic but not the phenotypic level. Understanding how these influences drive evolution will allow us to better predict how bacteria will adapt to various ecological constraints.
Objective evaluation of the performance of electrocatalysts for CO 2 reduction has been complicated by a lack of standardized methods for measuring and reporting activity data. In this perspective, we advocate that standardizing these practices can aid in advancing research efforts toward the development of efficient and selective CO 2 reduction electrocatalysts. Using information taken from experimental studies, we identify variables that influence the measured activity of CO 2 reduction electrocatalysts and propose procedures to account for these variables in order to improve the accuracy and reproducibility of reported data. We recommend that catalysts be measured under conditions which do not introduce artifacts from impurities, from either the electrolyte or counter electrode, and advocate the acquisition of data measured in the absence of mass transport effects. Furthermore, measured rates of electrochemical reactions should be normalized to both the geometric electrode area as well as the electrochemically active surface area to facilitate the comparison of reported catalysts with those previously known. We demonstrate that, when these factors are accounted for, the CO 2 reduction activities of Ag and Cu measured in different laboratories exhibit little difference. Furthermore, adoption of the recommendations presented in this perspective would greatly facilitate the identification of superior catalysts for CO 2 reduction arising solely from changes in their composition and pretreatment.
The objectives of this research are to: (1) obtain further evidence and understand the science for the reported improvement in chemical homogeneity in glasses prepared in microgravity; and (2) study the feasibility of improving the optical and fluorescence properties, particularly, the limit for Nd(+3) concentration quenching and threshold energy for laser action for laser glasses prepared in microgravity. Attention was directed to ground based investigation whose primary purpose was to determine the suitability and conditions for processing these laser glasses in space. This report describes that the scientific and technical information required for planning flight experiments for these glasses have been obtained, and the preparation for handling and analyzing post flight samples have also been taken. Instruments required for measuring the fluorescence properties of interest have been constructed. The optical and fluorescence properties for the glasses have been measured and made available for comparative property analysis.
In support of the Federal Motor Carrier Safety Administration’s (FMCSA’s) ongoing interest in connected and automated commercial vehicles, this report summarizes analyses conducted to quantify variability in stopping distance tests conducted on commercial truck tractors. The data used were retrieved from tests performed under the controlled conditions specified for FMVSS-121 air brake system compliance testing. The report explores factors affecting the variability of the service brake stopping distance as defined by 49 CFR 571.121, S5.3.1 Stopping Distance—trucks and buses stopping distance. Variables examined in this analysis include brake type, weight, wheelbase, and tractor antilock braking system (ABS). This analysis uses existing test data collected between 2010 and 2019. Several of the examined parameters affected both tractor stopping distance and stopping distance variability. First, the average stopping distance for disc/disc brakes was shorter than either drum/drum or disc/drum brakes, but brake type did not have a statistically significant effect on stopping distance variability. Second, tractors with a gross vehicle weight rating (GVWR) of 45,000-50,000 lb had shorter stopping distances than any other examined weight category. Weight was found to have a significant effect on stopping distance variability; the 50,000-55,000-lb GVWR range had more variability than both the next lower (45,000-50,000 lb) and next higher (55,000-60,000 lb) range.
In this paper, we report observations from the DIII-D tokamak indicating that boron (B) powder injection in tokamak plasmas improves wall conditions similarly to glow discharge boronization (GDB). Isotopically enriched B powder (B 11 > 95%) was introduced gravitationally in a sequence of H-mode plasma discharges at rates up to ~160 mg s -1 for durations up to 3 s. Boron injection to cumulative amounts ≤0.1 g appeared to improve wall conditions similarly to boronization, with indications of reduced wall fueling, reduced recycling at the outer strike point and reduced impurity content at breakdown. Post-mortem analysis of graphite samples exposed to far scrape-off layer plasma fluxes during boron injection confirm the formation of a B-C layer, with average surface composition B:C ~ 1. The results suggest that injecting boron-rich powders in tokamak plasmas can effectively replenish boron films on carbon plasma facing components to improve wall conditions and extend the duration of the beneficial effects of GDB.