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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Mars Observer Orbit Insertion Briefing

Steve Wall is the host of this video entitled, "Return to the Red Planet". Live animation of the Mars Observer orbiting Mars is presented. Steve Wall explains the spacecraft insertion maneuver and also explains the purpose for the Mars Observer launch. Live coverage of the Cape Canaveral launch of the Mars Observer is also presented. Suzanne Dodd, Chief of the Mission Planning team describes the burn start and how the spacecraft will be captured by Mars' gravity. Glenn Cunningham, Mars Observer Project Manager, gives background information on the Mars Observer and describes the organizations behind the Mars Observer Spacecraft, such as the Deep Space Network, the Mission Operation Support Office, Science Investigators, the Flight Engineering Office, Operations Office, and the Ground Data System Office. Dr. William Piotrowski, Acting Director, Solar System Exploration Division, NASA, talks about the purpose of the Mars Pathfinder which is to develop the technology and systems for landing small science packages on Mars. Mr. Roger Gibbs, Former Mars Observer Spacecraft Systems Engineer, tells us how the Mars Observer was built and describes the structural elements on the Mars Observer. The 11-month cruise period for the spacecraft is given by Joseph Beerer, Manager of the Engineering office. The thrust for the Mars Orbit Insertion is described by Ronald Klemetson, Technical Manager, Propulsion Subsystem Jet Propulsion Laboratory (JPL). George Chen, Lead Engineer Attitude and Articulation Subsystem Spacecraft Team, explains the importance of the attitude control engines on the Spacecraft. Marvin Traxler, Manager of Tracking and Data Acquisition, describes how searching for a signal from the Mars Observer works. See NONP-NASA-VT-2000081555 for a continuation of this discussion with Marvin Traxler.

Source record↗
NASA NTRS2001

Lower Stratospheric Temperature Differences Between Meteorological Analyses in two cold Arctic Winters and their Impact on Polar Processing Studies

A quantitative intercomparison of six meteorological analyses is presented for the cold 1999-2000 and 1995-1996 Arctic winters. The impacts of using different analyzed temperatures in calculations of polar stratospheric cloud (PSC) formation potential, and of different winds in idealized trajectory-based temperature histories, are substantial. The area with temperatures below a PSC formation threshold commonly varies by approximately 25% among the analyses, with differences of over 50% at some times/locations. Freie University at Berlin analyses are often colder than others at T is less than or approximately 205 K. Biases between analyses vary from year to year; in January 2000. U.K. Met Office analyses were coldest and National Centers for Environmental Prediction (NCEP) analyses warmest. while NCEP analyses were usually coldest in 1995-1996 and Met Office or NCEP[National Center for Atmospheric Research Reanalysis (REAN) warmest. European Centre for Medium Range Weather Forecasting (ECMWF) temperatures agreed better with other analyses in 1999-2000, after improvements in the assimilation model. than in 1995-1996. Case-studies of temperature histories show substantial differences using Met Office, NCEP, REAN and NASA Data Assimilation Office (DAO) analyses. In January 2000 (when a large cold region was centered in the polar vortex), qualitatively similar results were obtained for all analyses. However, in February 2000 (a much warmer period) and in January and February 1996 (comparably cold to January 2000 but with large cold regions near the polar vortex edge), distributions of "potential PSC lifetimes" and total time spent below a PSC formation threshold varied significantly among the analyses. Largest peaks in "PSC lifetime" distributions in January 2000 were at 4-6 and 11-14 days. while in the 1996 periods, they were at 1-3 days. Thus different meteorological conditions in comparably cold winters had a large impact on expectations for PSC formation and on the discrepancies between different meteorological analyses. Met Office. NCEP, REAN, ECMWF and DAO analyses are commonly used for trajectory calculations and in chemical transport models; the choice of which analysis to use can strongly influence the results of such studies.

Manney, Gloria L.↗
NASA NTRS2007

Clinical Core Competency Training for NASA Flight Surgeons

Introduction: The cohort of NASA flight surgeons (FS) is a very accomplished group with varied clinical backgrounds; however, the NASA Flight Surgeon Office has identified that the extremely demanding schedule of this cohort prevents many of these physicians from practicing clinical medicine on a regular basis. In an effort to improve clinical competency, the NASA FS Office has dedicated one day a week for the FS to receive clinical training. Each week, an FS is assigned to one of five clinical settings, one being medical patient simulation. The Medical Operations Support Team (MOST) was tasked to develop curricula using medical patient simulation that would meet the clinical and operational needs of the NASA FS Office. Methods: The MOST met with the Lead FS and Training Lead FS to identify those core competencies most important to the FS cohort. The MOST presented core competency standards from the American Colleges of Emergency Medicine and Internal Medicine as a basis for developing the training. Results: The MOST identified those clinical areas that could be best demonstrated and taught using medical patient simulation, in particular, using high fidelity human patient simulators. Curricula are currently being developed and additional classes will be implemented to instruct the FS cohort. The curricula will incorporate several environments for instruction, including lab-based and simulated microgravity-based environments. Discussion: The response from the NASA FS cohort to the initial introductory class has been positive. As a result of this effort, the MOST has identified three types of training to meet the clinical needs of the FS Office; clinical core competency training, individual clinical refresher training, and just-in-time training (specific for post-ISS Expedition landings). The MOST is continuing to work with the FS Office to augment the clinical training for the FS cohort, including the integration of Web-based learning.

Polk, J. D.↗
NASA NTRS2012

Summer Final Report

The summer of 2012 has been filled with many memorable events and activities. As an intern, I had responsibilities that had to be fulfilled. My tour of duty was completed as an administrative student trainee in the Information Technology and Communications Services Business Office (IT-A). In accordance with the Business Objectives and Agreement of the Business Office and my performance plan, I was to provide business office support, improve business, project management, and technical work processes. With this being stated, I supported a project called "The Big Move Project" (TBMP), which will take course over the next several years. The Big Move Project is the planning of the Information Technology (IT) Directorate's relocation to various buildings in the course of upcoming years, when designs and the building of Central Campus have been completed. Working directly with my supervisor and the project manager, I was responsible for gathering both administrative and operational area requirements for the Information Technology (IT) Directorate, along with its outsourced support and contractors, such as IMCS, NICS, and ACES. My first action was to create rubrics that will serve as a guideline for the information that should be given by each branch of IT. After receiving that information via a few KAITS actions, I was able to start the consolidation process, and begin working on a presentation. A SharePoint was created shortly after for others to view the progression of the project, which I managed. During the consolidation ofthis information, I would occasionally present to the IT Deputy Director and IT Chiefs. The draft of this presentation was shown to employees of Center Operations (T A) and stakeholders-IT Chief Officers and contractor managers-in the relocation of IT to make them aware of what requirements must be met that will enable IT to be accommodated appropriately in the design of Central Campus Phase 11-the time in which IT and its contractors are scheduled to be relocated. Besides supporting TBMP, I also supported the Section 508 Policy Compliance Coordinator, R. Liang. Section 508 is a policy that requires employers to implement accessibility assurance of information and technology to disabled communities. On Thursday, July 19, 2012, I was able to go to Camp Boggy Creek-a camp for disabled children-for an education outreach, in collaboration with the Education Office. We shared with them information about how astronauts live and work in space, they were able to ride hovercrafts, build paper rockets, and then launch them outside. Although this outreach was quite fun with the kids at the camp, this was a learning opportunity to gain some insight to those with cognitive and physical disabilities, the problems they typically face, and in tum, how to accommodate those with disabilities in the work environment. In the process of implementing accessibility and Section 508 compliance, I attended various teleconferences, did field runs to supply closed-caption call phones to employees with limited hearing, and helped with the development of the charter ofthe Section 508 Compliance Working Group.

Makidi, Nitou↗
NASA NTRSDate not supplied

Managing HRP’S External Deliverables: The Process and the Customers

The Human Research Program’s (HRP) external deliverables (EDs) are the final outcomes of the research that the HRP Elements develop and execute. Four categories of HRP EDs exist: standards, requirements, countermeasures, and tools/technology. The NASA Human Health and Performance directorate’s primary stakeholders, i.e., the customers for the EDs, include the Office of the Chief Health and Medical Officer (OCHMO) (Standards Team, Chief Health and Performance Officers and Chief Medical Officers, Human System Risk Board), and the agency’s System Capability Leadership Teams. The EDs may address the need of a specific customer, a specific design reference mission, or a vehicle lifecycle milestone. HRP’s Maturation and Integration Office External Programs facilitates the process of delivering the EDs to the targeted customers according to the customer’s expectations. This presentation describes this coordinated process and provides an overview of the nature of different types of EDs and how they impact the customers’ products. Successful transfer of the EDs to the customers will help mitigate the health and performance risks that crewmembers will face during NASA’s future exploration missions.

HRP research external deliverables↗
NASA NTRSDate not supplied

Managing HRP's External Deliverables: The Process and the Customers

The Human Research Program’s (HRP) external deliverables (EDs) are the final outcomes of the research that the HRP Elements develop and execute. The NASA Human Health and Performance directorate’s primary stakeholders, i.e., the customers for the EDs, include the Office of the Chief Health and Medical Officer (OCHMO) (Standards Team, Chief Health and Performance Officers and Chief Medical Officers, Human System Risk Board), and the agency’s System Capability Leadership Teams. The EDs may address the need of a specific customer, a specific design reference mission, or a vehicle lifecycle milestone. HRP’s Maturation and Integration Office External Programs facilitates the process of delivering the EDs to the targeted customers according to the customer’s expectations. This presentation describes this coordinated process and provides an overview of the nature of different types of EDs and how they impact the customers’ products. Successful transfer of the EDs to the customers will help mitigate the health and performance risks that crewmembers will face during NASA’s future exploration missions.

research↗
DOE OSTI2020

A Historic Context and Mitigation Documentation for a Portion of the U12n Tunnel Ventilation and Containment Systems, Area 12, Nevada National Security Site, Nye County, Nevada

The National Nuclear Security Administration Nevada Field Office (NNSA/NFO) has proposed repurposing the U12n Vent Hole #2 (SHPO Resource S2488) and the U12n.10 Vent Hole (S2489) for water sampling in the U12n Tunnel. The vent holes are part of the historic ventilation system for the tunnel and are contributing elements to the U12n Tunnel Historic District (D84). In consultation with the SHPO, NNSA/NFO determined the undertaking will have an adverse effect on the vent holes. The NNSA/NFO and the SHPO negotiated a memorandum of (MOA) with stipulations to mitigate adverse effects. This submission is to comply with the stipulations in the executed Memorandum of Agreement Between the National Nuclear Security Administration Nevada Field Office, Environmental Management Nevada Program Office, and the Nevada State Historic Preservation Officer Regarding Repurposing of Portions of the Ventilation System of the U12n Tunnel Complex Located in Area 12 at the Nevada National Security Site. In accordance with the MOA, the manuscript provides a historic context that describes the development and functioning of the historic U12n Tunnel ventilation system for underground nuclear tests (Stipulation III.C). High resolution digital color images of the vent hole containment doors, nearby elements, and overviews were obtained and keyed to a map and a photo index (Stipulation III.A) (Appendix A). Lastly, Architectural Resource Assessment (ARA) forms were completed for each of the vent holes and Historic District D84 (Stipulation III.B) (Appendix B). The documentation including the historic context report, photographs, image files, and resource forms produced to fulfill the terms of the MOA will be archived with the Nuclear Testing Archive in Las Vegas (Stipulation III.D).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2026

Corrigendum to “Cool Rooms for Indoor Heat Resilience: Evaluating Affordable Cooling Strategies in Heat-Stressed California Homes” [Building and Environment 287 (2026) 113877]

The authors regret an error in the acknowledgments section regarding the U.S. Department of Energy Solar Energy Technologies Office award number. The previously listed grant number, 2597–1625, was incorrect. The corrected acknowledgment should read: “This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Building Technologies of the United States Department of Energy (DOE), under Contract No. DE-AC02–05CH11231. This material is based upon work supported by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) under the Solar Energy Technologies Office Award Number DE-EE00040384. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the Department of Energy.” The authors would like to apologise for any inconvenience caused.

Malik, Jeetika↗
DOE OSTI2021

Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction

We present a transition state spectroscopic study of the OH + H2O reaction using the experimental technique of cryogenic Negative Ion Photoelectron Spectroscopy (NIPES). The recorded NIPE spectrum at 193 nm exhibits multiple vibrational progressions that include excitations to the shared H atom antisymmetric stretching mode with an interval of 0.32 eV as well as other progressions, mainly involving the H bending and O…O symmetric stretching modes. The Vertical Detachment Energy (VDE) was measured at 3.53 eV, whereas an upper limit for the Adiabatic Detachment Energy (ADE) was estimated at 2.90 eV. These values are in excellent agreement with the theoretically computed values of 3.51 eV and 2.83 eV respectively, obtained at the CCSD(T)/aug-cc-pV5Z level of theory. The recorded NIPE spectrum is in very good agreement when compared to the one recently reported from four-dimensional Franck-Condon simulations, in which a similar spectral profile was predicted. Besides observing the ground state, a charge-transfer excited state in the form of [OH–(H2O)+] is identified with a relative energy of 1.39 eV, well matching the previous prediction of 1.36 eV. This work was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, 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. The theoretical calculations were conducted on EMSL’s “Cascade” Supercomputer. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Cao, Wenjin↗
DOE OSTI2021

Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au7(PPh3)7H52+

We employ ion mobility spectrometry and density functional theory to determine the structure of Au7(PPh3)7H52+ (PPh3 = triphenylphosphine) which was recently identified by high mass resolution mass spectrometry. Experimental ion-neutral collision cross sections represent the momentum transfer between the ionic clusters and gas molecules averaged over the relative thermal velocities of the colliding pair, thereby providing structural insights. Theoretical calculations indicate the geometry of Au7(PPh3)7H52+ is similar to Au7(PPh3)7+, with three hydrogen atoms bridging two gold atoms and two hydrogen atoms forming single Au–H bonds. Collision induced dissociation products observed during IMS experiments reveal that smaller hydrogen containing clusters may be produced through fragmentation of Au7(PPh3)7H52+. Our findings indicate that hydrogen containing species like Au7(PPh3)7H52+ act as intermediates in the formation of larger phosphine ligated gold clusters. These results advance the understanding and ability to control the mechanisms of size selective cluster formation which is necessary for scalable synthesis of clusters with tailored properties. This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. M.A.H. acknowledges support from the DOE Science Undergraduate Laboratory Internship (SULI) program. H.H. acknowledges support from the DOE Office of Workforce Development for Teachers and Scientist (WDTS) under the Visiting Faculty Program (VFP). The efforts of K.A.M. and B.H.C. were supported by the Defense Threat Reduction Agency (Grant No. HDTRA1-14-1-0023). The research was performed using EMSL, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE under Contract DE-AC05-76RL01830.

Ligare, Marshall R.↗
DOE OSTI2020

Heterolytic Hydrogen Activation: Understanding Support Effects in Water–Gas Shift, Hydrodeoxygenation, and CO Oxidation Catalysis

Identifying the role of oxide supports in transition metal catalysis is critical toward our understanding of heterogeneous catalysis. The water-gas shift (WGS) reaction is a prototypical example where oxide support dictates catalytic activity, yet the cause for this remains uncertain. Herein, we show that a single descriptor—the equilibrium constant for hydroxyl formation—relates the WGS turnover frequency across disparate oxide supports. The dissimilar equilibrium constant, or oxophilicity, between early and late transition metals exemplify the utility of metal-support interfacial sites to circumvent adsorption-energy scaling restrictions, thereby providing bifunctional gains for the WGS reaction class. In relation, the equilibrium constant for hydroxyl formation is equivalent to the equilibrium constant for the formal heterolytic dissociation of hydrogen, and therefore, reflects the ability of the metal-support interface to participate in hydrogen heterolysis. The ubiquitous coexistence, yet divergent chemical behavior of homo- and heterolytically activated hydrogen renders oxide support identity central toward our understanding of hydrogenation catalysis. This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and performed at the Environmental Molecular Sciences Laboratory in (EMSL), which is a DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle. Computational resources were provided by a user proposal at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility. N.N. would like to thank Oliver Y. Gutierrez for critical feedback during the final stage of manuscript preparation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts

Ethanol is a promising platform molecule for production of a variety of fuels and chemicals. Of particular interest is producing middle distillate fuels (i.e., jet and diesel blendstock) from renewable ethanol feedstock. State-of-the-art alcohol-to-jet technology requires multiple process steps based on catalytic dehydration of ethanol to form ethylene, followed by sometimes a multi-step oligomerization, and then hydrotreatment and distillation. Here we report on a new catalytic route in which ethanol is directly converted to n-butene (1- and 2-butene mixtures) over Ag-ZrO2/SBA-16, thus offering the potential for a reduction in the number of required processing steps versus conventional alcohol-to-jet technology. This catalyst system provides the balanced metal and Lewis acid sites required to selectively facilitate a cascading sequence of reactions that includes dehydrogenation, aldol condensation, Meerwein–Ponndorf–Verley reduction, dehydration, and hydrogenation. High conversion and selectivity toward either n-butene or 1,3-butadiene is achieved by tuning the hydrogen feed partial pressure and other process/catalyst parameters. With sufficient hydrogen partial pressure 1,3-butadiene is completely and selectively hydrogenated to form n-butene. The reaction mechanism was elucidated through operando-nuclear magnetic resonance investigations coupled with reactivity measurements. Combined experimental-computational investigation reveals how changes in silver and zirconium composition and the silver oxidation state affects reactivity under controlled hydrogen partial pressures and after prolonged run times. Finally, catalyst effectiveness also was demonstrated when using wet ethanol feed, thus highlighting process flexibility in terms of feedstock purity requirements. This work was financially supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office, and was performed at the Pacific Northwest National Laboratory (PNNL) under Contract No. DE-AC05-76RL01830 and the National Renewable Energy Laboratory under Contract No. DE-AC36- 08GO28308. Part of the work conducted by S. A. Akhade was performed under the auspices of the U.S. DOE at Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. This work was partly supported through the PNNL-WSU Distinguished Graduate Research Program for ADW. NMR and XPS experiments were performed using EMSL (grid.436923.9), a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research

Dagle, Vanessa↗
DOE OSTI2020

Cobalt-Group 13 Complexes Catalyze CO 2 Hydrogenation via a Co(-I)/Co(I) Redox Cycle

The Co(-I) dihydrogen complexes, [(η 2 -H 2 )CoML]-, where ML is the group 13 metalloligand, N(o-(NCH 2 PiPr 2 )C 6 H 4 ) 3 M, and M is Al, Ga, or In, were previously reported ( J. Am. Chem. Soc. 2017, 139, 6570-6573). In this work, the related Co(-I) end-on dinitrogen adducts, [(N 2 )CoML]-, were isolated and investigated as precatalysts for CO 2 hydrogenation. The Co–Ga catalyst was highly active, achieving 19,200 formate turnovers with an initial turnover frequency of 27,000 h –1 under 34 atm of 1:1 CO 2 /H 2 and using Verkade’s proazaphosphatrane as a base at ambient temperature. The Co–Al catalyst was moderately active, while the Co–In complex was inactive. Hence, tuning the group 13 ion greatly influences the catalytic activity at the Co site. To elucidate the role of the group 13 support, experimental and theoretical mechanistic studies of the Co–Ga and Co–Al catalysts were conducted. The Co(-I) H 2 species are potent hydride donors with estimated thermodynamic hydricities (ΔG° H– ) of 32.0(1) and 37.4(1) kcal/mol in CH 3 CN for M = Al and Ga, respectively. By acting as masked Co(I) dihydrides, the Co(-I) H 2 species operate via an unusual Co(-I)/Co(I) redox cycle. After hydride transfer to CO 2 , the resulting intermediate is the Co(I) hydride complex, HCoML, which was independently synthesized and structurally characterized for M = Al and Ga. The Gibbs free energy for H 2 binding, ΔG° bind (1 atm), to generate (η 2 -H 2 )HCoML was slightly more favorable for HCoGaL (-4.2(1) kcal/mol) than for HCoAlL (-2.7(1) kcal/mol). In the subsequent step, the deprotonation reaction to regenerate the initial catalyst was much more favorable for (η 2 -H 2 )HCoGaL (pK a of 31.4, CH 3 CN) than for (η 2 -H 2 )HCoAlL (pK a of 34.3). Finally, the straightforward substitution of Al with Ga perturbs the energy profile of the catalytic reaction (|ΔΔG° H– | = 5.4 kcal/mol, |ΔΔG° bind | = 1.5 kcal/mol, and |ΔΔG° K a | = 4.0 kcal/mol) and thus provides a thermodynamic rationale for the higher catalytic efficiency of Co–Ga over Co–Al.

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

ESI-MS Identification of the Cationic Phosphine-Ligated Gold Clusters Au1-Au22: Insight into the Gold-Ligand Ratio and Abundance of Larger Clusters

Triphenylphosphine (PPh3)-ligated gold clusters offer promising potential applications due to their relative ease of synthesis and usefulness in forming advanced cluster architectures. While previous studies reported cationic PPh3-ligated gold clusters with core sizes of Au1 - Au4, Au6 - Au11, and Au¬13 - Au14, there has not been definitive identification by mass spectrometry of larger clusters in the Au12 - Au25¬ range. Herein, we survey a polydisperse solution of cationic PPh3-ligated gold clusters using high mass-resolution (M/?M = 60,000) electrospray ionization mass spectrometry (ESI-MS). To improve the sensitivity and mass resolution of larger clusters for unambiguous identification, we increased the number of scan averages and reduced the range of mass collection windows to 200 m/z, thereby mitigating potential mass and ion abundance bias resulting from smaller “building block” gold clusters and other solution components present in higher abundance. In addition to the previously reported clusters, we identified several new species including Au5(PPh3)5+, Au12(PPh3)9HCl2+, Au15(PPh3)9Cl2+, Au16(PPh3)10Cl22+, Au17(PPh3)113+, Au18(PPh3)102+, Au19(PPh3)10Cl2+, Au20(PPh3)12H33+, Au21(PPh3)10Cl2+, and Au22(PPh3)10Cl22+, indicating that a full range of clusters between Au1 - Au22 may be observed in a single polydisperse solution. Considering all of the observed clusters, our findings provide evidence that the “magic number” icosahedral Au13 may be the transition point in cluster growth between smaller clusters, exhibiting a 1:1 gold-to-ligand ratio, and larger clusters, wherein subsequent gold atoms are added to the core without an equal number of accompanying ligands. Our method demonstrates that reducing the range of m/z collection windows and increasing the number of scan averages can improve instrument sensitivity for cationic gold clusters and enable a more complete survey of polydisperse solutions, thereby providing new insights to guide and validate the results of other characterization methods and theoretical calculations. This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MH acknowledges support from the DOE Science Undergraduate Laboratory Internship (SULI) program. HH acknowledges support from the DOE Office of Workforce Development for Teachers and Scientist (WDTS) under the Visiting Faculty Program (VFP). This work was performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle.

Hewitt, Michael↗
DOE OSTI2020

Eligibility Assessment of TA-52-1 and TA-52-11: The Ultra-High Temperature Reactor Experiment (UHTREX) Complex

The U.S. Department of Energy (DOE), National Nuclear Security Administration, Los Alamos Field Office (NA-LA) requests the State Historic Preservation Officer (SHPO) to concur with the eligibility determinations contained in this report for Buildings 1 and 11 in Technical Area 52 (TA-52) at Los Alamos National Laboratory (LANL or the Laboratory). Triad National Security LLC cultural resources staff have completed the evaluation of two buildings, called the UHTREX Complex, for inclusion in the National Register of Historic Places (Register). This complex includes the UHTREX Reactor Building (TA-52-1), and an associated Mechanical Assembly Building (TA-52-11). As part of LANL’s Footprint Reduction Program, both facilities of the UHTREX Complex are scheduled for characterization and demolition. In addition to evaluating their eligibility in the Register, the properties at TA-52 were assessed for potential adaptive reuse, long-term preservation, and public interpretation. Based on the findings in this assessment report, both TA-52-1 and TA-52-11 have been determined to not be eligible for inclusion in the Register. The history of the UHTREX Complex lacks association with exceptionally significant Cold War events of scientific developments. Both TA-52-1 and TA-52-11 lack the necessary internal historic integrity suitable for long-term preservation or public interpretation. And both facilities contain legacy radioactive contamination, which prohibits their reuse. In addition to its loss of integrity and context, TA-52- 11 has been determined ineligible due to its status as a support building of secondary or minor importance. In compliance with Section 106 and Section 110 of the National Historic Preservation Act of 1966, as amended, and with the Programmatic Agreement among the U.S. Department of Energy, National Nuclear Security Administration, Los Alamos Field Office, the New Mexico State Historic Preservation Office, and the Advisory Council on Historic Preservation Concerning Management of the Historic Properties at Los Alamos National Laboratory, Los Alamos, New Mexico, the SHPO is requested to concur with the eligibility determinations contained in this report for the UHTREX Complex in TA-52.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

ASCR@40: Highlights and Impacts of ASCR’s Programs

A report compiled by the ASCAC Subcommittee on the 40-year history of ASCR for the U.S. Department of Energy’s Office of Advanced Scientific Computing Research. The Office of Advanced Scientific Computing Research (ASCR) sits within the Office of Science in the Department of Energy (DOE). Per their web pages, “the mission of the ASCR program is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” This succinct statement encompasses a wide range of responsibilities for computing and networking facilities; for procuring, deploying, and operating high performance computing, networking, and storage resources; for basic research in mathematics and computer science; for developing and sustaining a large body of software; and for partnering with organizations across the Office of Science and beyond. While its mission statement may seem very contemporary, the roots of ASCR are quite deep—long predating the creation of DOE. Applied mathematics and advanced computing were both elements of the Theoretical Division of the Manhattan Project. In the early 1950s, the Manhattan Project scientist and mathematician John von Neumann, then a commissioner for the AEC (Atomic Energy Commission), advocated for the creation of a Mathematics program to support the continued development and applications of digital computing. Los Alamos National Laboratory (LANL) scientist John Pasta created such a program to fund researchers at universities and AEC laboratories. Under several organizational name changes, this program has persisted ever since, and would eventually grow to become ASCR.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

SAM Plug-in Development (Phase I Final Report)

The DOE Office of Nuclear Energy (NE) has created an extensive set of advanced modeling and simulation tools for nuclear engineering analysis. The advanced capabilities of these newer analysis codes require more in-depth training, skills, and knowledge in order to effectively utilize them for the design, analysis, and licensing of advanced nuclear systems and experiments. A high learning curve for inexperienced users may deter organizations from incorporating these tools into their internal processes. This project involved development of a plug-in to the Symbolic Nuclear Analysis Package (SNAP) for the System Analysis Module (SAM) tool. SAM is an advanced system analysis tool for reactor transient analyses being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage modern advanced software environments and numerical methods. SNAP provides a highly flexible framework for creating, modifying and documenting input for engineering analysis codes such as SAM as well as extensive functionality for submitting, monitoring, and interacting with the codes through an intuitive graphical user interface (GUI). The common user interface provided by SNAP minimizes the learning curve for engineers starting with a new analysis code and provides an intuitive framework for transitioning between different analysis codes. SNAP provides a powerful but intuitive interface to facilitate access to advanced modeling and simulation tools for inexperienced users. Unlike many “form based” GUI’s, SNAP maps each engineering code’s component input to an internal database which manages all component input parameters along with component interconnections. This level of abstraction permits SNAP to support several advanced capabilities such as renodalization, model validation and consistency checks, embedded documentation, model notebook generation, data ownership and reviewer tracking, and variable assignment for inputs to name a few. SNAP includes a built-in Python interpreter and is interfaced to several commercial and open source packages including CPython, MATLAB/OCTAVE, Microsoft Office, Open Office, and SANDIA’s DAKOTA package which provides Uncertainty Quantification analysis through the SNAP plug-ins. Phase I of this project involved development a fully functional basic SAM plug-in to SNAP. This plug-in provides the ability to import existing models, graphically construct, edit and submit models using SNAP’s extensive functionality.

99 GENERAL AND MISCELLANEOUS↗