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All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

CARE 3 phase 2 report - mathematical description

CARE III (Computer-Aided Reliability Estimation, version three) a computer program designed to help estimate the reliability of complex, redundant systems is described. Although the program can model a wide variety of redundant structures, it was developed specifically for fault tolerant avionics systems. CARE III generalizes the class of system structures that can be modeled and greatly expands the coverage model to take into account such effects as intermittent and transient faults, latent faults, and error propagation.

Stiffler, J. J.↗
DOE OSTI2023

Structural basis of TFIIIC-dependent RNA polymerase III transcription initiation

RNA polymerase III (Pol III) is responsible for transcribing 5S ribosomal RNA (5S rRNA), tRNAs, and other short non-coding RNAs. Its recruitment to the 5S rRNA promoter requires transcription factors TFIIIA, TFIIIC, and TFIIIB. Here, we use cryoelectron microscopy (cryo-EM) to visualize the S. cerevisiae complex of TFIIIA and TFIIIC bound to the promoter. Gene-specific factor TFIIIA interacts with DNA and acts as an adaptor for TFIIIC-promoter interactions. We also visualize DNA binding of TFIIIB subunits, Brf1 and TBP (TATA-box binding protein), which results in the full-length 5S rRNA gene wrapping around the complex. Our smFRET study reveals that the DNA within the complex undergoes both sharp bending and partial dissociation on a slow timescale, consistent with the model predicted from our cryo-EM results. Our findings provide new insights into the transcription initiation complex assembly on the 5S rRNA promoter and allow us to directly compare Pol III and Pol II transcription adaptations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Remote quantification of Cm(III) and HNO 3 by fluorescence spectroscopy and chemometrics

A unique approach to remotely quantify Cm(III) (0–100 µg mL −1 ) in HNO 3 (1–12 M) using steady-state laser fluorescence spectroscopy and multivariate regression models was developed. Photoluminescence is amenable to remote measurements using fiber-optic cables and is sensitive to numerous lanthanide and actinide species. In-line measurements can provide feedback to support complex processing in harsh environments (e.g., hot cells) to help guide and optimize radiochemical separations. In this work, Cm(III) spectra were acquired remotely in a glove box as a function of HNO 3 concentration to better understand spectral characteristics and evaluate the utility of multivariate regression models in this system. Furthermore, the Cm(III) fluorescence peak shape, width, position, and intensity changed significantly as a function of HNO 3 concentration, likely because of the displacement of emission quenching inner-sphere water molecules and complexation with nitrate ions. Despite significant covariance and nonlinearity in the data, a D-optimal design strategy successfully minimized training set sample size and was used to build effective partial least squares regression models for Cm(III) and HNO 3 concentrations without a priori knowledge of solution conditions. Chemometrics for modeling complex fluorescence spectra are promising and may find widespread applicability for online analysis in numerous chemical systems found in the nuclear field.

Actinide↗
DOE OSTI2014

Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

2,2-DISUBSTITUTED TERMINAL EPOXIDES↗
DOE OSTI2016

Synthesis and characterization of dihexyldithiocarbamate as a chelating agent in extraction of gold(III)

The use of dialkyldithiocarbamates as chelating agents of transition metals have been developing for decades. Many chelating agents have been synthesized and used in the extraction of the metals. Studies on particular aspects of extraction of the metals, such as the effect of increasing hydrophobicity of chelating agents on the effectiveness of the extraction, have been done. However, despite the many studies on the synthesis and applications of this type of chelating agents, interests in the aspect of molecular structure of the synthesized ligands and of their complexes, have been limited. This study aimed at synthesizing and characterizing dihexylthiocarbamate, and using the ligand for the extraction of gold III). Characterization of the ligand and of its metal complex were done by using elemental analysis, DTG, and spectroscopic methods to include NMR, ({sup 1}H, and {sup 13}C), FTIR, and MS-ESI. Data on the synthesis, characterization, and the application of the ligand as a chelating agent are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Complex Adsorption Behavior of Neodymium and Ytterbium on Structurally-Distinct Alumina Surfaces

New sources of rare earth elements (REEs) are needed to support a green energy transition. REEs adsorbed to aluminum-rich clays in weathering deposits represent important resources but the mechanisms responsible for their retention and ease of extraction are unresolved. Disordered coordination and co-occurrence of multiple species pose challenges to investigating REE adsorption processes via established spectroscopic methods. In this study, we applied element-specific surface crystallography methods to obtain a new perspective on the complexity of REE adsorption mechanisms and affinities. Alumina (001) and (012) crystal surfaces were utilized to evaluate surface-specific controls on Nd(III) and Yb(III) adsorption behavior. The REEs displayed similar total adsorption to alumina (001) as a mixture of inner- and outer-sphere complexes, but Nd displayed a greater proportion of inner-sphere binding. Adsorption of ordered inner- and outer-sphere REE species was substantially lower on alumina (012). These distinct behaviors reflect differences in the surface functional group charging and topography of the two surfaces. However, alumina (012) also hosted a substantial population of disordered adsorbed species, especially for Nd, potentially associated with Al vacancy surface defects. Here, the accumulation of light versus heavy REEs via adsorption in weathering deposits likely results from multiple, competing reactions affected by clay particle morphology. Leaching procedures for resource recovery should account for differential rates of desorption by coexisting inner- and outer-sphere REE surface complexes.

58 GEOSCIENCES↗
DOE OSTI2024

NORTH DAKOTA CARBONSAFE PHASE III: SITE CHARACTERIZATION AND PERMITTING OF GEOLOGIC STORAGE OF CARBON DIOXIDE

The Energy & Environmental Research Center (EERC), in partnership with Minnkota Power Cooperative Inc. (Minnkota), SLB, and Computer Modelling Group Ltd. (CMG), supported wide-scale deployment of carbon capture and storage (CCS) as part of the U.S. Department of Energy (DOE) National Energy Technology Laboratory Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative Phase III. This phase included the acquisition, analysis, and development of information to fully characterize two storage complexes to demonstrate viable storage resources for commercial volumes of CO2 (defined by DOE as a minimum of 50 million tonnes [MMt] of CO2 within a 30-year period) (National Energy Technology Laboratory, 2024). Phase III also involved the preparation, submission, and approval of North Dakota underground injection control (UIC) Class VI storage facility permits (SFPs)—required precursors to applications for Class VI injection well permits. The presumed viability of commercial-scale CCS, situated adjacent to Minnkota’s Milton R. Young Station (MRYS), is validated by Minnkota’s continued pursuit of Project Tundra—an initiative to build the world’s largest lignite-based CCS project in central North Dakota (www.projecttundrand.com). Project Tundra comprises two scopes of work, Tundra Capture (installation of postcombustion CO2 capture at MRYS) and Tundra SGS (secure geologic storage). The efforts of North Dakota CarbonSAFE Phase III, Site Characterization and Permitting, supported Tundra SGS. Extensive site-specific characterization activities included a successful multimeasurement geophysical approach and drilling a stratigraphic test well (J-ROC 1, subsequently renamed Liberty-1) adjacent to MRYS. Core collection and analyses, downhole testing and fluid sampling, and geophysical logging were performed on J-ROC 1 and on a nearby stratigraphic test well (known as J-LOC 1), which was drilled, cored, and tested under a complementary project funded by the North Dakota Lignite Research Program. The injection tests performed on J-LOC 1 positively impacted the CarbonSAFE project, resulting in fewer proposed injection wells and significant construction, operations, and monitoring cost savings. The characterization data collected and analyses performed were integrated into geologic models, and successive numerical simulations were run to determine CO2 plume extent and subsurface pressure buildup associated with the planned CO2 injection rate of nearly 4 MMt per year. The latter doubles the CarbonSAFE Initiative goal with an estimated 100 MMt of CO2 stored in 20 years. Application of the U.S. Environmental Protection Agency’s (EPA’s) method for estimating the Class VI Rule area of review (AOR) to the overpressurized Broom Creek Formation inspired an alternative method of calculation, called risk-based AOR delineation. This peer-reviewed method was applied for the first time during the storage facility-permitting process. The two SFP applications submitted in 2021 successfully resulted in North Dakota Industrial Commission (NDIC) orders in 2022 authorizing the creation of the storage facility areas and amalgamation of pore space as well as establishing financial responsibility requirements. After approval of the SFPs, Minnkota filed in 2022 applications for permits to reenter the J-ROC 1 well and to drill two new wells—all with the intended purpose to become Class VI injection wells. To establish eligibility under the Internal Revenue Code for Section 45Q tax incentives, a monitoring, reporting, and verification (MRV) plan was prepared and submitted by Minnkota to EPA in 2022, resulting in the first such plan approved in North Dakota. Also in 2022, under the National Environmental Policy Act (NEPA), Minnkota prepared and submitted an environmental information volume (EIV) describing the proposed CCS project and associated potential environmental impacts. Based on the EIV, DOE determined that the proposed construction project required an environmental assessment, and Minnkota submitted the first draft in 2023 and a revised draft in 2024. Both submissions were followed by a public comment period. Subsequently, DOE issued a finding of no significant impact (FONSI) on September 13, 2024. A successful outreach program, strongly based in the production, presentation, and dissemination of informational material, fostered an environment to aid stakeholders in making informed decisions regarding the planned project. Opportunities for public input were provided at various steps along the way, including at county planning and zoning meetings, before and during the SFP administrative hearing, and during environmental assessment public comment periods. In addition, land/pore space owners and mineral owners had various points of contact, including granting access rights, securing pore space leasing, and mineral owner notifications. Based upon the successful storage facility permitting issued by NDIC, approval of the MRV plan by EPA, and receipt of a FONSI under the NEPA, Minnkota is continuing its pursuit of Project Tundra. In December 2023, the Office of Clean Energy Demonstrations under its Carbon Capture Demonstrations Projects Program announced funding for the capture system (Office of Clean Energy Demonstrations, 2023) and a proposal for CarbonSAFE Phase IV: Construction funding was submitted in March 2024 for the storage project. A go/no-go decision to proceed with construction and operations in the Broom Creek Formation is anticipated in 2024. References National Energy Technology Laboratory, CarbonSafe Initiative, https://netl.doe.gov/carbon-management/carbon-storage/carbonsafe (accessed August 2024). Office of Clean Energy Demonstrations, 2023, OCED selects three projects in CA, ND, and TX to reduce harmful carbon pollution, create new economic opportunities, and advance carbon reducing technologies, December, www.energy.gov/oced/articles/oced-selects-three-projects-ca-nd-and-tx-reduce-harmful-carbon-pollution-create-new (accessed August 2024).

Peck, Wesley↗
DOE OSTI2024

Stabilization of reactive rare earth alkyl complexes through mechanistic studies

Rare earth tris(alkyl) complexes such as M(CH 2 SiMe 3 ) 3 (sol) n are widely used as precursors for many compounds and as homogeneous catalysts for alkene polymerization and alkane functionalization. However, the thermal instability of those most conveniently made from the commercially available lithium salt of the neosilyl anion, LiCH 2 SiMe 3 , Li(r), restricts their utility. We present a new range of synthetically useful, more kinetically stable rare earth neosilyl solvates, derived from a full kinetic study of the various possible decomposition mechanisms of 7 known and 12 new solvated rare earth neosilyl complexes M(CH 2 SiMe 3 ) 3 (sol) n M = Sc(III), Y(III), Lu(III), Sm(III), and sol = THF; TMEDA; DMPE; diglyme ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O, G 2 ), triglyme ((CH 3 ) 2 (OCH 2 CH 2 ) 3 O, G 3 ). Surprisingly, simply using higher-denticity donors to sterically disfavor neosilyl γ-H elimination is not effective. While Sc(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) has a half-life, t 1/2 , of 258.1 h, six times longer than for Sc(r) 3 (C 4 H 8 O) 2 (t 1/2 = 43 h), Lu(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) and Y(r) 3 ((CH 3 ) 2 (OCH 2 CH 2 ) 2 O) do not show the expected, analogous increased t 1/2 . This is because new decomposition pathways appear for poorly fitting donors. Finally, kinetic studies demonstrate the impact of small, and increasing amounts of LiCl on the kinetics of the reactivity of the smaller alkyls Y(r) 3 (THF) 2 and Lu(r) 3 (THF) 2 ; molecules used in hydrocarbon chemistry and catalysis for fifty years. A new route to pure Y(r) 3 (THF) 2 , which avoids the traditional use of Li(r), is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A census of gas outflows in type 2 active galactic nuclei

We perform a census of ionized gas outflows using a sample of ∼23,000 type 2 active galactic nuclei (AGNs) out to z ∼ 0.1. By measuring the velocity offset of narrow emission lines, i.e., [O III] λ5007 and Hα, with respect to the systemic velocity measured from the stellar absorption lines, we find that 47% of AGNs display an [O III] line-of-sight velocity offset ≥ 20 km s{sup –1}. The fraction of the [O III] velocity offset in type 2 AGNs is comparable to that in type 1 AGNs after considering the projection effect. AGNs with a large [O III] velocity offset preferentially have a high Eddington ratio, implying that the detected velocity offsets are related to black hole activity. The distribution of the host galaxy inclination is clearly different between the AGNs with blueshifted [O III] and the AGNs with redshifted [O III], supporting the combined model of the biconical outflow and dust obscuration. In addition, for ∼3% of AGNs, [O III] and Hα show comparable large velocity offsets, indicating a more complex gas kinematics than decelerating outflows in a stratified narrow-line region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Computational Algorithms for Unit Commitment with AC Power Flows (Final Report)

Security-constrained unit commitment (SCUC) is a key component in power system operations. When AC power flow constraints are considered in the SCUC model (AC-SCUC), the problem becomes extremely difficult due to its discrete and non-convex nature, as described in “Grid Optimization Competition Challenge 3 Problem Formulation (GOCC)”. There are four main challenges: (i) Discrete decisions regarding unit online/offline status and start-up/shut-down procedures for every single unit. The number of discrete decision variables increases considerably when a system integrates multiple generators; (ii) Configuration-based combined-cycle formulations, and multi-commodity models that include ramping products, spin/non-spin products, and regulation up/down products. The combined-cycle units introduce additional discrete decision variables and auxiliary service products further complicate the model by connecting multi-commodity products’ continuous and discrete variables; (iii) SCUC models with AC power flow constraints are far more complex due to massive bilinear terms in the large-scale nonlinear power balance equations. The nonlinear power balance equations are further complicated by the discrete step control variables of shunts; (iv) N − 1 contingency analysis. The size of the model increases linearly with the number of contingencies considered, greatly increasing the size of the optimization model. Accordingly, there is an emergent need to develop a robust algorithm capable of deriving a high-quality solution in a short time and passing through contingency tests simultaneously. In this project, we explore innovative techniques to address this challenging problem by integrating advanced polyhedral theory, approximation methods, relaxation strategies, decomposition techniques, and parallel computing. Each technique approaches the problem from a different perspective, leveraging its specific strengths to tackle distinct challenges. Each individual method has demonstrated its effectiveness in the PI’s previous research. Their integration is expected to significantly reduce the computational time required to solve the proposed complex problem. Successful completion of this project has the potential to transform the industry by enhancing optimization solvers capable of handling large-scale day-ahead energy market clearing models within strict time constraints, while incorporating AC power flow constraints. This advancement will lead to reduced overall generation costs and, consequently, increased social welfare.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2012

Using Statistical Multivariable Models to Understand the Relationship Between Interplanetary Coronal Mass Ejecta and Magnetic Flux Ropes

In-situ measurements of interplanetary coronal mass ejections (ICMEs) display a wide range of properties. A distinct subset, "magnetic clouds" (MCs), are readily identifiable by a smooth rotation in an enhanced magnetic field, together with an unusually low solar wind proton temperature. In this study, we analyze Ulysses spacecraft measurements to systematically investigate five possible explanations for why some ICMEs are observed to be MCs and others are not: i) An observational selection effect; that is, all ICMEs do in fact contain MCs, but the trajectory of the spacecraft through the ICME determines whether the MC is actually encountered; ii) interactions of an erupting flux rope (PR) with itself or between neighboring FRs, which produce complex structures in which the coherent magnetic structure has been destroyed; iii) an evolutionary process, such as relaxation to a low plasma-beta state that leads to the formation of an MC; iv) the existence of two (or more) intrinsic initiation mechanisms, some of which produce MCs and some that do not; or v) MCs are just an easily identifiable limit in an otherwise corntinuous spectrum of structures. We apply quantitative statistical models to assess these ideas. In particular, we use the Akaike information criterion (AIC) to rank the candidate models and a Gaussian mixture model (GMM) to uncover any intrinsic clustering of the data. Using a logistic regression, we find that plasma-beta, CME width, and the ratio O(sup 7) / O(sup 6) are the most significant predictor variables for the presence of an MC. Moreover, the propensity for an event to be identified as an MC decreases with heliocentric distance. These results tend to refute ideas ii) and iii). GMM clustering analysis further identifies three distinct groups of ICMEs; two of which match (at the 86% level) with events independently identified as MCs, and a third that matches with non-MCs (68 % overlap), Thus, idea v) is not supported. Choosing between ideas i) and iv) is more challenging, since they may effectively be indistinguishable from one another by a single in-situ spacecraft. We offer some suggestions on how future studies may address this.

Riley, P.↗
DOE OSTI2015

BASTet (Berkeley Analysis and Storage Toolkit)

BASTet is an advanced software library written in Python. BASTet serves as the analysis and storage library for the OpenMSI project. BASTet is an integrate framework for: i) storage of spectral imaging data, ii) storage of derived analysis data, iii) provenance of analyses, iv) integration and execution of analyses via complex workflows. BASTet implements the API for the HDF5 storage format used by OpenMSI. Analyses that are developed using BASTet benefit from direct integration with storage format, automatic tracking of provenance, and direct integration with command-line and workflow execution tools. BASTet also defines interfaces to enable developers to directly integrate their analysis with OpenMSI's web-based viewing infrastruture without having to know OpenMSI. BASTet also provides numerous helper classes and tools to assist with the conversion of data files, ease parallel implementation of analysis algorithms, ease interaction with web-based functions, description methods for data reduction. BASTet also includes detailed developer documentation, user tutorials, iPython notebooks, and other supporting documents.

Bowen, Benjamin↗
DOE OSTI2025

Influence of americium complexation on the radiation-induced chemical reactivity of sulfophenyl bistriazinyl pyridine (SO 3 -Ph-BTP) towards the nitrate radical

Sulfophenyl bistriazinyl pyridine (SO 3 -Ph-BTP) is a hydrophilic organic ligand used to separate actinides and lanthanides. Dose accumulation and time-resolved studies have previously provided insight into the radiolytic stability and degradation pathways of SO 3 -Ph-BTP in reprocessing environments, but no study has yet addressed the impact of minor actinide complexation on the radiation chemistry of this ligand. To begin to fill this knowledge gap, a systematic, time-resolved study exploring the reactivity of the nitrate radical (NO 3 • ) with SO 3 -Ph-BTP in the presence of trivalent americium, Am(III), has been conducted, which demonstrates enhanced reactivity (an order of magnitude faster) upon metal complexation.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗
DOE OSTI2024

Mechanism of Ni-Catalyzed Photochemical Halogen Atom-Mediated C(sp 3 )–H Arylation

Within the context of Ni photoredox catalysis, halogen atom photoelimination from Ni has emerged as a fruitful strategy for enabling hydrogen atom transfer (HAT)-mediated C(sp 3 )–H functionalization. Despite the numerous synthetic transformations invoking this paradigm, a unified mechanistic hypothesis that is consistent with experimental findings on the catalytic systems and accounts for halogen radical formation and facile C(sp 2 )–C(sp 3 ) bond formation remains elusive. We employ kinetic analysis, organometallic synthesis, and computational investigations to decipher the mechanism of a prototypical Ni-catalyzed photochemical C(sp 3 )–H arylation reaction. Our findings revise the previous mechanistic proposals, first by examining the relevance of SET and EnT processes from Ni intermediates relevant to the HAT-based arylation reaction. Our investigation highlights the ability for blue light to promote efficient Ni–C(sp 2 ) bond homolysis from cationic Ni III and C(sp 2 )–C(sp 3 ) reductive elimination from bipyridine Ni II complexes. However interesting, the rates and selectivities of these processes do not account for the productive catalytic pathway. Instead, our studies support a mechanism that involves halogen atom evolution from in situ generated Ni II dihalide intermediates, radical capture by a Ni II (aryl)(halide) resting state, and key C–C bond formation from Ni III . Oxidative addition to Ni I , as opposed to Ni 0 , and rapid Ni III /Ni I comproportionation play key roles in this process. Furthermore, the findings presented herein offer fundamental insight into the reactivity of Ni in the broader context of catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Monitoring the Intrinsic Absorption Complex Toward RXJ123.8+0115

The main focus of this study was changed after it became clear that the object to be observed by the Far Ultraviolet Spectroscopic Explorer (FUSE) could not be observed because of spacecraft attitude control system limitations. Therefore, we replaced the prime object for the program (RXJ1230.8+0115) with a secondary object (H1821+643) and began an analysis of a similar quasar spectrum for comparison with the extant RXJ1230.8+0115 spectrum obtained previously by FUSE. Using high-resolution spectra of the radio-quiet, X-ray bright quasar HE0226-4110 obtained with the Hubble Space Telescope (HST) and FUSE, we have examined the remarkable associated absorption line system. The redshift of the quasar is roughly 0.5 so the FUSE+HST spectra cover the rest-frame wavelength in the extreme ultraviolet range 610-1 160A. In this range, we detect transitions from a wide range of ionization species, including the H I Lyman series, Ne VIII, and, for the first time at this resolution, four adjacent stages of oxygen O III-VI. The high quality of these spectra allow us to disentangle the structure of the gas using the complex kinematics to guide the assessments of the multi-component and multi-phase nature of the system. The kinematics of the absorber indicate that all the H I, C 111, and 0 III reside in a single component, while higher ionization species largely arise in a separate, more kinematically complex structure. An analysis of a ground-based spectrum of the quasar covering the H-beta and [0 III] 5007 emission lines reveal excellent agreement in redshift between the 0 III absorption and emission. Thus, for the first time, we are able to use absorption line diagnostics to place interesting constraints on the location and structure of the narrow emission line region around a quasar. In addition, we detect a narrow absorption line that is only seen O VI and lies roughly 50 km/s redward of the narrow emission line component. Absorption from 0 V, and Ne VIII is also detected at this velocity, but as part of broader, more redshifted, component. The line width of this narrow component imply a maximum temperature that is too small to produce O VI through collisional process, suggesting instead that photoionization from the quasar is the dominant ionization mechanism. The photoionization constraints imply that O VII should be the dominant ionization stage in the component.

Sembach, Kenneth↗
DOE OSTI2020

Solvothermal synthesis and solid-state characterization of metal-metal bonded tetracarboxylatoditechnetium(II,III) polymers

Investigations of solvothermal reactions with pertechnetate, [TcO 4 ] - , have produced four new low-valent Tc extended metal atom chain (EMAC) complexes with multiple metal-metal bonds. The thermal reaction of potassium pertechnetate with glacial acetic acid, under in-situ hydrogen production from the decomposition of sodium borohydride, yields purple elongated crystals determined to be tetraacetato ditechnetium (II,III) acetate (1), [Tc 2 (O 2 CCH 3 ) 4 (μ-O 2 CCH 3 ] n . Compound 1 was characterized by single crystal X-ray diffraction and its magnetic properties recorded between 10 and 300 K. Single crystal X-ray diffraction analysis of 1 indicates the Tc 2 +5 tetraacetato unit is linked by the carboxylate oxygens of the bridging acetate, similar to known chloride and bromide linkage polymers of composition [Tc 2 (μ-O 2 CCH 3 ) 4 Cl] n , and [Tc 2 (μ-O 2 CCH 3 ) 4 Br] n . Here, using the same synthetic method three similar compounds have been synthesized from propionic, benzoic and pivalic acid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A program-level management system for the life cycle environmental and economic assessment of complex building projects

Climate change has become one of the most significant environmental issues, of which about 40% come from the building sector. In particular, complex building projects with various functions have increased, which should be managed from a program-level perspective. Therefore, this study aimed to develop a program-level management system for the life-cycle environmental and economic assessment of complex building projects. The developed system consists of three parts: (i) input part: database server and input data; (ii) analysis part: life cycle assessment and life cycle cost; and (iii) result part: microscopic analysis and macroscopic analysis. To analyze the applicability of the developed system, this study selected ‘U’ University, a complex building project consisting of research facility and residential facility. Through value engineering with experts, a total of 137 design alternatives were established. Based on these alternatives, the macroscopic analysis results were as follows: (i) at the program-level, the life-cycle environmental and economic cost in ‘U’ University were reduced by 6.22% and 2.11%, respectively; (ii) at the project-level, the life-cycle environmental and economic cost in research facility were reduced 6.01% and 1.87%, respectively; and those in residential facility, 12.01% and 3.83%, respective; and (iii) for the mechanical work at the work-type-level, the initial cost was increased 2.9%; but the operation and maintenance phase was reduced by 20.0%. As a result, the developed system can allow the facility managers to establish the operation and maintenance strategies for the environmental and economic aspects from a program-level perspective. - Highlights: • A program-level management system for complex building projects was developed. • Life-cycle environmental and economic assessment can be conducted using the system. • The design alternatives can be analyzed from the microscopic perspective. • The system can be used to establish the optimal O&M strategy at the program-level. • It can be applied to any other country or sector in the global environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

CoolPINNs: A physics-informed neural network modeling of active cooling in vascular systems

Emerging technologies like hypersonic aircraft, space exploration vehicles, and batteries avail fluid circulation in embedded microvasculatures for efficient thermal regulation. Modeling is vital during the design and operational phases of these engineered systems. However, many challenges exist in developing a modeling framework. What is lacking is an accurate framework that (i) captures sharp jumps in the thermal flux across complex vasculature layouts, (ii) deals with oblique derivatives (involving tangential and normal components), (iii) handles nonlinearity because of radiative heat transfer, (iv) provides a high-speed forecast for real-time monitoring, and (v) facilitates robust inverse modeling. Here, this paper addresses these challenges by availing the power of physics-informed neural networks (PINNs). We develop a fast, reliable, and accurate Scientific Machine Learning (SciML) framework for vascular-based thermal regulation—called CoolPINNs: a PINNs-based modeling framework for active cooling. The proposed mesh-less framework elegantly overcomes all the mentioned challenges. The significance of the reported research is multi-fold. First, the framework is valuable for real-time monitoring of thermal regulatory systems because of rapid forecasting. Second, researchers can address complex thermoregulation designs since the approach is meshless. Finally, the framework facilitates systematic parameter identification and inverse modeling studies, perhaps the most significant utility of the current framework.

97 MATHEMATICS AND COMPUTING↗