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At least 379 records · Page 21

Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters

This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems. Pentafluorophenol-anion clusters [C6F5O-•H+•A-]- are chosen to model active sites of biological functions, with the anion A- being systematically varied to ensure the proton affinities (PAs) of the anions well cover the referenced PA of C6F5O- from being appreciably smaller, similar, and to significantly larger. Negative ion photoelectron spectroscopy of these clusters provides spectroscopic evidence showing that proton location in the anionic state is largely following the PA prediction, while ECPT is observed only for the clusters with the anion possessing the electron binding energy (EBE) significantly larger than that of the referenced C6F5O-. Theoretical calculations suggest these clusters are stabilized by forming single strong hydrogen bond between donor and acceptor, and the associated charge and MO analyses fully support the experimental observations. The current holistic cluster model study indicates that PA is the right determinant that can be used to predict the proton location and describe hydrogen bonding structures, while both PA and EBE of anionic groups play important roles in facilitating ECPT process. This work was supported by U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Science, Geosciences, and Biosciences (X.-B.W.), and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. Part of this work was supported by the National Natural Science Foundation of China (No-11604046 for JZ; No. 11727810 for ZRS), as well as “Chenguang Program” by Shanghai Education Development Foundation, Shanghai Municipal Education Commission (No. 16CG38) and Natural Science Foundation of Shanghai (No. 16ZR1448100) (JZ).

Zhang, Jian↗

FRIB operations: first three years

During the first three years since May 2022, FRIB has been operating safely meeting expectations of both scientific and industrial users with high machine availability, while ramping up the beam power to 20 kW for heavy ions including uranium. The paper summarizes the operational experience and challenges, accelerator improvement projects, expansions in user stations, accelerator R&D and workforce growth programs, and preparation for facility upgrades.

Wei, Jie [Michigan State U.]↗

JLAB LLRF 3.0 Development and Tests

The Jefferson Lab LLRF 3.0 system is being developed to replace legacy LLRF systems in the CEBAF accelerator. The new design builds upon 25 years of design and operational RF control experience, and our recent collaboration in the design of the LCLSII LLRF system. The new cavity control algorithm is a fully functional phase and amplitude locked Self Exciting Loop (SEL). This paper discusses the progress of the LLRF 3.0 hardware design, FPGA firmware development, User Datagram Protocol (UDP) operation, and recent LLRF 3.0 system tests on the CEBAF Booster cryomodule in the Upgrade Injector Test Facility (UITF).

Plawski, T. E.↗

5G Enabled Energy Innovation: Advanced Wireless Networks for Science

Digital wireless communication has become a foundational technology for the nation. The U.S. Department of Energy’s Office of Science (DOE-SC) is the Nation’s largest supporter of basic research in the physical sciences discovering new materials, designing advanced microelectronics, and understanding the physics of radio frequency signaling. The expanding national rollout of a new fifth-generation (5G) mobile network, coupled with the torrent of scientific data generated by next-generation devices such as battery-powered Internet of Things (IoT) sensors, has created an urgent need to enhance cutting-edge wireless technology. Breakthroughs in the deployment, integration, security, and operational range of wireless networking can provide new scientific capabilities for the next decade - from autonomous mobile instruments for scientific user facilities to intelligent sensors networks distributed over thousands of kilometers to study environmental processes. To realize this promise, however, we must continue to drive innovations in computing, artificial intelligence (AI), advanced materials, high-speed networking, and microelectronics. In March 2020, the DOE-SC convened a workshop to identify the potential opportunities and explore the scientific challenges of advanced wireless technologies.

42 ENGINEERING↗

Reversed Field Pinch Research in MST (Final Technical Report)

This is the Final Technical Report for the cooperative agreement DE-FC02-05ER54814 titled “Reversed Field Pinch Research in MST” spanning the funding period 4/1/2005 to 12/14/2019. It summarizes key results from MST research, major publications and presentations, and the mentoring of graduate students and postdocs. The Madison Symmetric Torus (MST) is unique within the U.S. and world fusion plasma program. As one of just five operating reversed field pinch (RFP) experiments, and the only one in the U.S., MST has had an important role in advancing the fundamental understanding of the RFP plasma configuration. The MST research program targets topics that intersect with all three goals. While MST provides a unique opportunity to advance the science and fusion potential of the RFP, as a cousin to the tokamak and stellarator plasma configurations the RFP is a valuable partner in establishing validated predictive capability for fusion science more generally. Specific combinations of the major variables in toroidal confinement, like magnetic field strength, plasma current, and shaping, define the different configurations. By exploring adjacent regions in this major variable parameter space, the RFP exposes dependencies not otherwise accessible in the tokamak and stellarator. This diversity enlarges the arena for scientific discovery, both for fusion and plasma physics. The basic science emphasis for MST research has been the self-organizing behavior of RFP plasmas. This inspired MST’s participation in the NSF Physics Frontier Center for Magnetic Self-Organization in Laboratory and Astrophysical Plasmas (CMSO), which ran from 2004-2016 and motivated a substantial fraction of MST’s research goals and capabilities. By all measures the MST Program has been remarkably successful in publications, community engagement, and mentoring of young scientists. While the DOE-FES’s proof-of-principle program for the RFP now languishes through the cessation of this cooperative agreement, operation of MST continues as one of two devices included in the new Wisconsin Plasma Physics Laboratory (WiPPL) basic science user facility. The scope of present research for MST in WiPPL is narrowed to the basic science associated with the RFP magnetic configuration and the advancement of specific fusion topics, which now includes studies of disruptions in tokamak plasmas. The world’s effort in RFP fusion research continues, despite a lack of U.S. federal support to investigate the RFP configuration for fusion application, most notably through a major upgrade to the RFX-mod2 facility in Italy [1] and the recent construction of the KTX facility at USTC in China. First plasmas for RFX-mod2 are anticipated in 2021.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Financial Assistance for the Inaugural MagNetUS Workshop (Final Technical Report)

The MagNetUS Workshop was primarily scientific in character but also functioned as a joint user group meeting for the WiPPL and BaPSF collaborative user facilities, as well as included a community driven planning component to consider how to optimally form a network of facilities that operate in this general area with the proposed name of MagNetUS.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tracking and data relay satellite system configuration and tradeoff study. Volume 4: TDRS system operation and control and telecommunications service system, part 1

Major study areas treated in this volume are: 1) operations and control and 2) the telecommunication service system. The TDRS orbit selection, orbital deployment, ground station visibility, sequence of events from launch to final orbit position, and TDRS control center functions required for stationkeeping, repositioning, attitude control, and antenna pointing are briefly treated as part of the operations and control section. The last topic of this section concerns the operations required for efficiently providing the TDRSS user telecommunication services. The discussion treats functions of the GSFC control and data processing facility, ground station, and TDRS control center. The second major portion of this volume deals with the Telecommunication Service System (TSS) which consists of the ground station, TDRS communication equipment and the user transceiver. A summary of the requirements and objectives for the telecommunication services and a brief summary of the TSS capabilities is followed by communication system analysis, signal design, and equipment design. Finally, descriptions of the three TSS elements are presented.

Source record↗

Software Engineering Laboratory (SEL) Data Base Maintenance System (DBAM) user's guide and system description

The Software Engineering Laboratory (SEL) Data Base Maintenance System (DBAM) is explained. The various software facilities of the SEL, DBAM operating procedures, and DBAM system information are described. The relationships among DBAM components (baseline diagrams), component descriptions, overlay descriptions, indirect command file listings, file definitions, and sample data collection forms are provided.

Lo, P. S.↗

Design Considerations for the Field Use of International Nuclear Safeguards Technology

The process of developing and deploying safeguards technology should be carried out in such a way that it supports the International Atomic Energy Agency’s (IAEA’s) international safeguards verification mission, while also being efficient in terms of both cost and time. This process, however, may be hindered by a general lack of nuclear facility operating experience among the scientists or engineers designing safeguards technology, or the inability to interact with the IAEA inspector end user. As a result, equipment designers may have difficulty understanding inspector needs and the limitations of using safeguards technology in the field, often leading to inefficiencies (in the form of increased cost and time spent) in the safeguards technology design process. Here, to mitigate this knowledge gap, the Y-12 National Security Complex in Oak Ridge, Tennessee, has developed design considerations that should be incorporated into safeguards technologies, focusing on non-destructive assay equipment. Timelines for integration of these considerations into the design process are also discussed.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Radiation Safety Consideration for the Parasitic Final Focus Test Beam at SLAC

A low intensity electron beam parasitic to the operation of the Stanford Linear Collider (SLC) has been transported through the Final Focus Test Beam (FFTB) facility making secondary test beams available for users. Photons generated in collimation of the SLC electron and positron beams in the linac pass through a splitter magnet that deflects the primary beams away from the linac axis into the SLC beam lines. These photons are converted to electrons and positrons in a secondary production target located down beam on the hnac axis. The secondary electrons are then transported through the FFTB beam line onto experimental detectors. The average power of the parasitic beam is very low, thus, it presents no hazards. However, various accident scenarios involving failure of the splitter magnet and the active protection devices could send much more powerful SLC beams (up to 90 kilo-watts) into this zero-degree secondary beam line. For the accident case, the average power in the transmitted beam was calculated using the Monte Carlo programs EGS4 and TURTLE. Results from analysis of the radiation protection systems that assure safety during the parasitic operation are presented.

Rokni, S. H.↗

Automated Analysis, Reporting, and Archiving for Robotic Nondestructive Assay of Holdup Deposits - 19508

To decommission deactivated gaseous diffusion enrichment facilities, miles of contaminated pipe must be measured. The current method requires thousands of manual measurements, repeated manual data transcription, and months of manual analysis. The Pipe Crawling Activity Measurement System (PCAMS), developed by Carnegie Mellon University and in commissioning for use at the DOE Portsmouth Gaseous Diffusion Enrichment Facility, uses a robot to measure Uranium-235 from inside pipes and automatically log the data. Radiation measurements, as well as imagery, geometric modeling, and precise measurement positioning data are digitally transferred to the PCAMS server. On the server, data can be automatically processed in minutes and summarized for analyst review. Measurement reports are auto-generated with the push of a button. A database specially-configured to hold heterogeneous data such as spectra, images, and robot trajectories serves as archive. This paper outlines the features and design of the PCAMS Post-Processing Software, currently in commissioning for use at the Portsmouth Gaseous Diffusion Enrichment Facility. The analysis process, the analyst interface to the system, and the content of auto-generated reports are each described. Example pipe-interior geometric surface models, illustration of how key report features apply in operational runs, and user feedback are discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Glenn Extreme Environments Rig (GEER) Facility Users Guide

The Glenn Extreme Environment Rig (GEER) is a large capacity pressure vessel capable of simulating high pressure and temperature conditions with a specified, custom mixture of gas. The chamber is certified for operation in physical and chemical conditions representative of the surface conditions of Venus. It can accommodate large scientific or engineering test articles while maintaining the specified conditions indefinitely. The user-configurable gas supply is capable of handling a mixture of up to nine independent streams for injection directly into the vessel. GEER is supported in part by NASA’s Planetary Science Division under the Science Mission Directorate and is available for use by the commercial, academic, and research communities. GEER was operationally commissioned in November of 2014. At that time, it successfully maintained the temperature, pressure, and chemistry of the Venus surface atmosphere. In the spring of 2015, GEER began operations for engineering and scientific research. Since then, over 20 tests have been successfully conducted in the chamber with a variety of atmospheric test conditions.

Blake W. Beckley↗

Commissioning and Operation of 12 GeV CEBAF

The Continuous Electron Beam Accelerator Facility (CEBAF) located at the Thomas Jefferson National Accelerator Laboratory (JLab) has been recently upgraded to deliver continuous electron beams to the experimental users at a maximum energy of 12 GeV, three times the original design energy of 4 GeV. This paper will present an overview of the upgrade, referred to as the 12GeV upgrade, and highlights from recent beam commissioning results.

43 PARTICLE ACCELERATORS↗

3 MV hypervelocity dust accelerator at the Colorado Center for Lunar Dust and Atmospheric Studies

A hypervelocity dust accelerator for studying micrometeorite impacts has been constructed at the Colorado Center for Lunar Dust and Atmospheric Studies (CCLDAS) at the University of Colorado. Based on the Max-Planck-Instituet fuer Kernphysik (MPI-K) accelerator, this accelerator is capable of emitting single particles of a specific mass and velocity selected by the user. The accelerator consists of a 3 MV Pelletron generator with a dust source, four image charge pickup detectors, and two interchangeable target chambers: a large high-vacuum test bed and an ultra-high vacuum impact study chamber. The large test bed is a 1.2 m diameter, 1.5 m long cylindrical vacuum chamber capable of pressures as low as 10{sup -7} torr while the ultra-high vacuum chamber is a 0.75 m diameter, 1.1 m long chamber capable of pressures as low as 10{sup -10} torr. Using iron dust of up to 2 microns in diameter, final velocities have been measured up to 52 km/s. The spread of the dust particles and the effect of electrostatic focusing have been measured using a long exposure CCD and a quartz target. Furthermore, a new technique of particle selection is being developed using real time digital filtering techniques. Signals are digitized and then cross-correlated with a shaped filter, resulting in a suppressed noise floor. Improvements over the MPI-K design, which include a higher operating voltage and digital filtering for detection, increase the available parameter space of dust emitted by the accelerator. The CCLDAS dust facility is a user facility open to the scientific community to assist with instrument calibrations and experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

State of Supported Nanoparticle Ni during Catalysis in Aqueous Media

The state of Ni supported on HZSM-5 zeolite, silica, and sulfonated carbon was studied during aqueous-phase catalysis of phenol hydrodeoxygenation using in situ extended X-ray absorption fine structure spectroscopy. On sulfonated carbon and HZSM-5 supports, NiO and Ni(OH)(2) were readily reduced to Ni-0 under reaction conditions (approximate to 35bar H-2 in aqueous phenol solutions containing up to 0.5wt.% phosphoric acid at 473K). In contrast, Ni supported on SiO2 was not stable in a fully reduced Ni-0 state. Water enables the formation of Ni-II phyllosilicate, which is more stable, that is, difficult to reduce, than either -Ni(OH)(2) or NiO. Leaching of Ni from the supports was not observed over a broad range of reaction conditions. Ni-0 particles on HZSM-5 were stable even in presence of 15wt.% acetic acid at 473K and 35bar H-2.

catalysis↗

NO2 uptake under practically relevant conditions on BaO/Pt(111)

The formation of nitrites and nitrates (Ba(NOx)2) under practically relevant conditions (PNO2 up to 1.0 Torr and T = 500 K) and their thermal decomposition on BaO (>20 monolayer equivalent (MLE))/Pt(1 1 1) were studied using temperature programmed desorption (TPD), infrared reflection absorption (IRA), and Xray photoelectron (XP) spectroscopies. The exposure of BaO to 1.0 × 10-8 Torr NO2 at 500 K leads to the formation of a Ba(NOx)2 layer with small, disordered crystalline nitrate clusters. Under these conditions (PNO2 = 1.0 × 10-8 Torr and T = 500 K) only the top portion of the BaO layer converts to Ba(NOx)2 and the nitrites in this Ba(NOx)2 layer stay without converting completely to nitrates even after 100 min of NO2 exposure. In the thermal decomposition of Ba(NOx)2, first nitrites decompose, releasing NO and then the decomposition of nitrates occurs via two pathways releasing NO2 and NO + O2. At 500 K and PNO2 ≥ 1.0 × 10-7 Torr, first NO2 reacts with BaO to form small disordered crystalline Ba(NO3)2 particles and then these particles agglomerate to form large, well-ordered (bulk-like) crystalline nitrates as the NO2 exposure increases. The thermal decomposition of these well-ordered, bulk-like crystalline nitrate aggregates occurs in two steps releasing NO2 and NO + O2 in each step in two different temperature regions. NO2 pressure ≥1.0 × 10-5 Torr is required for the complete oxidation of initially formed nitrites to nitrates and the full nitration of the BaO layer at 500 K sample temperature. We gratefully acknowledge the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle Memorial Institute under contract number DE-AC05-76RL01830.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗