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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Probabilistic system identification in the time domain

The objective of system identification is to determine reliable dynamical models of a structure by systematically using its measured excitation and response. It brings together in an integrated fashion, experimental, analytical, and computational techniques in structural dynamics. Areas of application for system identification include the following: (1) Model Evaluation--assessing assumptions (linearity and equivalent viscous damping) and techniques (finite-element modeling) used to construct theoretical models of a structure; (2) Model Improvement--updating of a theoretical model to enable more accurate response predictions for possible future loads on the structure, or for control of the structure; (3) Empirical Modelling--developing empirical relationships (nonlinear models) or empirical parameter values (modal damping) because the present state of the art does not provide theoretical results; and (4) Damage Detection and Assessment--continual or episodic updating of a structural model through vibration monitoring to detect and locate any structural damage. It can be argued that since the construction or modification of models using test data is subject to inherent uncertainties, the above problems should be properly treated within a Bayesian probabilistic framework. Such a methodology is presented which allows the precision of the estimates of the model parameters to be computed. It also leads to a guiding principle in applications. Namely, when selecting a single model from a given class of models, one should take the most probable model in the class based on the experimental data. Practical applications of this principle are given which are based on the utilization of measured seismic motions in large civil structures. Examples include the application of a computer program MODE-ID to identify modal properties directly from seismic excitation and response time histories from a nine-story steel-frame building at JPL and from a freeway overpass bridge.

Beck, James L.↗
NASA NTRS2011

Convective Heat Transfer Scaling of Ignition Delay and Burning Rate with Heat Flux and Stretch Rate in the Equivalent Low Stretch Apparatus

To better evaluate the buoyant contributions to the convective cooling (or heating) inherent in normal-gravity material flammability test methods, we derive a convective heat transfer correlation that can be used to account for the forced convective stretch effects on the net radiant heat flux for both ignition delay time and burning rate. The Equivalent Low Stretch Apparatus (ELSA) uses an inverted cone heater to minimize buoyant effects while at the same time providing a forced stagnation flow on the sample, which ignites and burns as a ceiling fire. Ignition delay and burning rate data is correlated with incident heat flux and convective heat transfer and compared to results from other test methods and fuel geometries using similarity to determine the equivalent stretch rates and thus convective cooling (or heating) rates for those geometries. With this correlation methodology, buoyant effects inherent in normal gravity material flammability test methods can be estimated, to better apply the test results to low stretch environments relevant to spacecraft material selection.

Olson, Sandra↗
NASA NTRS2014

Design Concepts for a Small Space-Based GEO Relay Satellite for Missions Between Low Earth and near Earth Orbits

The main purpose of the Small Space-Based Geosynchronous Earth orbiting (GEO) satellite is to provide a space link to the user mission spacecraft for relaying data through ground networks to user Mission Control Centers. The Small Space Based Satellite (SSBS) will provide services comparable to those of a NASA Tracking Data Relay Satellite (TDRS) for the same type of links. The SSBS services will keep the user burden the same or lower than for TDRS and will support the same or higher data rates than those currently supported by TDRS. At present, TDRSS provides links and coverage below GEO; however, SSBS links and coverage capability to above GEO missions are being considered for the future, especially for Human Space Flight Missions (HSF). There is also a rising need for the capability to support high data rate links (exceeding 1 Gbps) for imaging applications. The communication payload on the SSBS will provide S/Ka-band single access links to the mission and a Ku-band link to the ground, with an optical communication payload as an option. To design the communication payload, various link budgets were analyzed and many possible operational scenarios examined. To reduce user burden, using a larger-sized antenna than is currently in use by TDRS was considered. Because of the SSBS design size, it was found that a SpaceX Falcon 9 rocket could deliver three SSBSs to GEO. This will greatly reduce the launch costs per satellite. Using electric propulsion was also evaluated versus using chemical propulsion; the power system size and time to orbit for various power systems were also considered. This paper will describe how the SSBS will meet future service requirements, concept of operations, and the design to meet NASA users' needs for below and above GEO missions. These users' needs not only address the observational mission requirements but also possible HSF missions to the year 2030. We will provide the trade-off analysis of the communication payload design in terms of the number of links looking above and below GEO; the detailed design of a GEO SSBS spacecraft bus and its accommodation of the communication payload, and a summary of the trade study that resulted in the selection of the Falcon 9 launch vehicle to deploy the SSBS and its impact on cost reductions per satellite. ======================================================================== Several initiatives have taken place within NASA1 and international space agencies2 to create a human exploration strategy for expanding human presence into the solar system; these initiatives have been driven by multiple factors to benefit Earth. Of the many elements in the strategy one stands out: to send robotic and human missions to destinations beyond Low Earth Orbit (LEO), including cis-lunar space, Near-Earth Asteroids (NEAs), the Moon, and Mars and its moons.3, 4 The time frame for human exploration to various destinations, based on the public information available,1,4 is shown in Figure 1. Advance planning is needed to define how future space communications services will be provided in the new budget environment to meet future space communications needs. The spacecraft for these missions can be dispersed anywhere from below LEO to beyond GEO, and to various destinations within the solar system. NASA's Space Communications and Navigation (SCaN) program office provides communication and tracking services to space missions during launch, in-orbit testing, and operation phases. Currently, SCaN's space networking relay satellites mainly provide services to users below GEO, at Near Earth Orbit (NEO), below LEO, and in deep space. The potential exists for using a space-based relay satellite, located in the vicinity of various solar system destinations, to provide communication space links to missions both below and above its orbit. Such relays can meet the needs of human exploration missions for maximum connectivity to Earth locations and for reduced latency. In the past, several studies assessed the ability of satellite-based relays working above GEO in conjunction with Earth ground stations. Many of these focused on the trade between space relay and direct-to-Earth station links5,6,7. Several others focused on top-level architecture based on relays at various destinations8,9,10,11,12. Much has changed in terms of microwave and optical technology since the publication of the referenced papers; Ka-band communication systems are being deployed, optical communication is being demonstrated, and spacecraft buses are becoming increasingly more functional and operational. A design concept study was undertaken to access the potential for deploying a Small Space-Based Satellite (SSBS) relay capable of serving missions between LEO and NEO. The needs of future human exploration missions were analyzed, and a notional relay-based architecture concept was generated as shown in Fig. 1. Relay satellites in Earth through cis-Lunar orbits are normally located in stable orbits requiring low fuel consumption. Relay satellites for Mars orbit are normally selected based on the mission requirement and projected fuel consumption. Relay satellites have extreme commonalities of functions between them, differing only in the redundancy and frequencies used; therefore, the relay satellite in GEO was selected for further analysis since it will be the first step in achieving a relay-based architecture for human exploration missions (see Fig.Figure 2). The mission design methodology developed by the Collaborative Modeling for Parametric Assessment of Space Systems (COMPASS) team13 was used to produce the satellite relay design and to perform various design trades. At the start of the activity, the team was provided with the detailed concept of the notional architecture and the system and communication payload drivers.

Relay Satellites↗
NASA NTRS2016

Experimental, Numerical, and Analytical Slosh Dynamics of Water and Liquid Nitrogen in a Spherical Tank

Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecraft's mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many experimental and numerical studies of water slosh have been conducted. However, slosh data for cryogenic liquids is lacking. Water and cryogenic liquid nitrogen are used in various ground-based tests with a spherical tank to characterize damping, slosh mode frequencies, and slosh forces. A single ring baffle is installed in the tank for some of the tests. Analytical models for slosh modes, slosh forces, and baffle damping are constructed based on prior work. Select experiments are simulated using a commercial CFD software, and the numerical results are compared to the analytical and experimental results for the purposes of validation and methodology-improvement.

slosh↗
DOE OSTI2015

JHR Project: a future Material Testing Reactor working as an International user Facility: The key-role of instrumentation in support to the development of modern experimental capacity

Research and development on fuel and material behaviour under irradiation is a key issue for sustainable nuclear energy in order to meet specific needs by keeping the best level of safety. These needs mainly deal with a constant improvement of performances and safety in order to optimize the fuel cycle and hence to reach nuclear energy sustainable objectives. A sustainable nuclear energy requires a high level of performances in order to meet specific needs such as: - Pursuing improvement of the performances and safety of present and coming water cooled reactor technologies. This will require a continuous R and D support following a long-term trend driven by the plant life management, safety demonstration, flexibility and economics improvement. Experimental irradiations of structure materials are necessary to anticipate these material behaviours and will contribute to their optimisation. - Upgrading continuously nuclear fuel technology in present and future nuclear power plants to achieve better performances and to optimise the fuel cycle keeping the best level of safety. Fuel evolution for generation II, III and III+ is a key stake requiring developments, qualification tests and safety experiments to ensure the competitiveness and safety: experimental tests exploring the full range of fuel behaviour determine fuel stability limits and safety margins, as a major input for the fuel reliability analysis. To perform such accurate and innovative progress and developments, specific and ad hoc instrumentation, irradiation devices, measurement methods are necessary to be set up inside or beside the material testing reactor (MTR) core. These experiments require beforehand in situ and on line sophisticated measurements to accurately determine different key parameters such as thermal and fast neutron fluxes and nuclear heating in order to precisely monitor and control the conducted assays. The new Material Testing Reactor JHR (Jules Horowitz Reactor) currently under construction at CEA Cadarache research centre in the south of France will represent a major Research Infrastructure for scientific studies regarding material and fuel behavior under irradiation. It will also be devoted to medical isotopes production. Hence JHR will offer a real opportunity to perform R and D programs regarding needs above and hence will crucially contribute to the selection, optimization and qualification of these innovative materials and fuels. The JHR reactor objectives, principles and main characteristics associated to specific experimental devices associated to measurement techniques and methodology, their performances, their limitations and field of applications will be presented and discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Quantification of calculation accuracy for code systems in burn-up credit applications by recalculations of experimental data - 14480

For application in criticality safety, numerical code systems require profound validation against experimental data. In terms of burn-up credit, this refers to the inventory determination as well as the subsequent criticality calculation. Within this framework, a dedicated, conservative estimation of uncertainties, bias and bias uncertainties for the resulting calculated multiplication factor k{sub eff} is indispensable. However, measures to reduce excess conservatism may become desirable, depending on the application case. For this reason GRS implemented a methodology to validate a calculation code system for criticality safety analyses for systems with irradiated nuclear fuel. The work at hand demonstrates this methodology by means of the GRS home-built inventory determination system KENOREST and ORNL's well-known SCALE 6 CSASS criticality safety calculation sequence. A number of 40 radiochemical analysis samples taken from SFCOMPO and elsewhere have been calculated to derive isotopic correction factors in different ways, depending on the required level of conservatism and the calculational efforts to be carried out. This includes bounding methods as well as different Monte Carlo sampling approaches. Furthermore, from the ICSBEP a number of 515 critical benchmark experiment configurations comprising water moderated low enriched UO{sub 2} fuel rods and water moderated mixed oxide (MOX) fuel rods have been selected and evaluated. Important absorber and structure materials are also covered. Various trending and sensitivity and uncertainty analysis methods have been applied, again to derive conservative estimates on the various contributions to k{sub eff} uncertainties. The overall methodology is applicable to low enriched, water moderated PWR uranium dioxide fuels in a burn-up range of about 10 to 60 GWd/tHM, and validates the reactivity contributions of the major uranium and plutonium isotopes. The methodology itself has no limitation which requires the exclusion of further isotopes as e.g. fission products. However, its application is constrained by the experimental database being publicly available. After the potential provision of an extended database in the future, the range of applicability can easily be extended to more nuclides. In addition, it is not limited to the code systems being used here but can also be applied using different numerical tools. For a generic PWR spent fuel pool rack and different enrichment and burn-up combinations, the impact of the current level of validation on k{sub eff} is demonstrated and quantified. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Time value of emission and technology discounting rate for off-grid electricity generation in India using intermediate pyrolysis

The environmental impact assessment of a process over its entire operational lifespan is an important issue. Estimation of life cycle emission helps in predicting the contribution of a given process to abate (or to pollute) the environmental emission scenario. Considering diminishing and time-dependent effect of emission, assessment of the overall effect of emissions is very complex. The paper presents a generalized methodology for arriving at a single emission discounting number for a process option, using the concept of time value of carbon emission flow. This number incorporates the effect of the emission resulting from the process over the entire operational lifespan. The advantage of this method is its quantitative aspect as well as its flexible nature. It can be applied to any process. The method is demonstrated with the help of an Intermediate Pyrolysis process when used to generate off-grid electricity and opting biochar route for disposing straw residue. The scenarios of very high net emission to very high net carbon sequestration is generated using process by careful selection of process parameters for different scenarios. For these different scenarios, the process discounting rate was determined and its outcome is discussed. The paper also proposes a process specific eco-label that mentions the discounting rates. - Highlight: • Methodology to obtain emission discounting rate for a process is proposed. • The method includes all components of life cycle emission converts into a time dependent discounting number. • A case study of Intermediate Pyrolysis is used to obtain such number for a range of processes. • The method is useful to determine if the effect from the operation of a process will lead to a net absorption of emission or net accumulation of emission in the environment.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Materials Selection for Aerospace Systems

A systematic design-oriented, five-step approach to material selection is described: 1) establishing design requirements, 2) material screening, 3) ranking, 4) researching specific candidates and 5) applying specific cultural constraints to the selection process. At the core of this approach is the definition performance indices (i.e., particular combinations of material properties that embody the performance of a given component) in conjunction with material property charts. These material selection charts, which plot one property against another, are introduced and shown to provide a powerful graphical environment wherein one can apply and analyze quantitative selection criteria, such as those captured in performance indices, and make trade-offs between conflicting objectives. Finding a material with a high value of these indices maximizes the performance of the component. Two specific examples pertaining to aerospace (engine blades and pressure vessels) are examined, both at room temperature and elevated temperature (where time-dependent effects are important) to demonstrate the methodology. The discussion then turns to engineered/hybrid materials and how these can be effectively tailored to fill in holes in the material property space, so as to enable innovation and increases in performance as compared to monolithic materials. Finally, a brief discussion is presented on managing the data needed for materials selection, including collection, analysis, deployment, and maintenance issues.

Arnold, Steven M.↗
DOE OSTI2026

Demonstration and performance of an online data selection algorithm for liquid argon time projection chambers using MicroBooNE

The MicroBooNE detector is a liquid argon time projection chamber (LArTPC) that produces three-dimensional images of particle interactions using ionization charge collected by anode wire plane arrays and scintillation light collected by a light detection system. In addition to testing long-standing experimental neutrino anomalies and performing measurements of neutrino interactions with argon nuclei using the Fermilab Booster Neutrino Beam, MicroBooNE aims to develop methodologies for rare beyond the Standard Model and off-beam physics searches. Looking ahead to the upcoming Deep Underground Neutrino Experiment (DUNE), with MicroBooNE serving as a valuable testbed, achieving high sensitivity and livetime for off-beam physics while satisfying data processing and storage constraints will require data-driven, intelligent, and online or real-time data selection techniques. These techniques are essential for reducing data rates and preserving rare signals with high accuracy. In this paper, we describe a fast data selection algorithm suitable for online execution to identify electrons from stopping cosmic ray muons in the MicroBooNE detector utilizing ionization charge information, and present its performance. This represents the first demonstration of online data selection in a LArTPC using real data and charge information exclusively and provides an important proof-of-principle for applying such techniques to other LArTPC experiments such as the Short-Baseline Near Detector and DUNE.

Abratenko, P. [Tufts U. (main)]↗
DOE OSTI2023

Distributed Rules-Based Deconfliction of ADMS Applications - Part 2: Conceptual Implementation

This work introduces a rules-based deconfliction methodology for resolving conflicting device control commands issued by advanced power applications considering a range of technical, economic, environmental, and social objectives. The methodology is designed to serve as one of multiple alternative implementations (along with application cooperation and global optimization) for the numerical component of the Deconfliction Pipeline. Development of the methodology is divided into two parts. The first document previously defined the requirements, context, and methods for decomposing the deconfliction problem using the Laminar Coordination Framework and Variable Grid Structures. The deconfliction problem was decomposed into a distributed optimization problem based on the concept of quasi-static grid segments, which form independent distributed areas for control and coordination. It was recommended that selection of the optimal number of decompositions of the deconfliction problem be made based on a tradeoff analysis between computational speed and global optimality. This second document defines an initial set of technical, economic, and environmental criteria, as well as thirty specific qualitative rules that are used as part of the deconfliction methodology to eliminate non-viable setpoint alternatives. The deconfliction optimization problem is converted into a ranking of individual discrete setpoints, which are scored by the extent to which they satisfy specific decision criteria. The ranking is determined through the concepts of deconfliction exclusivity, priority, and preference. Several multi-criteria decision-making frameworks are examined with the simple multi-attribute rating technique exploiting ranks (SMARTER) recommended as a simple implementation alternative that aligns with the steps of the rules-based deconfliction methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Portfolio Analysis of Renewable Energy Opportunities: Preprint

Time Warner Cable (TWC), now Charter Communications (CC), partnered with the National Renewable Energy Laboratory (NREL) to assess the technical and economic potential for solar photovoltaic (PV), wind, and ground-source heat-pump systems at 696 TWC facilities. NREL identified 306 sites where adding a renewable energy system would provide cost savings over the project life-cycle. In general, the top sites have some combination of high electricity rates ($0.16-$0.29/kWh), significant state incentives, and favorable net-metering policies. If all projects were implemented via third-party power purchase agreements, TWC/CC would save $37 million over 25 years and meet 10.5% of their energy consumption with renewable energy. This paper describes the portfolio screening methodology used to identify and prioritize renewable energy opportunities across the TWC sites, as well as a summary of the potential cost savings that may be realized by implementing these projects. This may provide a template for other companies interested in identifying and prioritizing renewable energy opportunities across a large number of geographically dispersed sites. Following this initial portfolio analysis, NREL will be conducting in-depth analysis of project development opportunities at ten sites and evaluating off-grid solutions that may enable carbon emission reduction and grid independence at select facilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1979

Thermal power systems, small power systems application project. Volume 1: Executive summary

Current small power system technology as applied to power plants up to 10 MWe in size was assessed. Markets for small power systems were characterized and cost goals were established. Candidate power plant system design concepts were selected for evaluation and preliminary performance and cost assessments were made. Economic studies were conducted and breakeven capital costs were determined for leading contenders among the candidate systems. An application study was made of the potential use of small power systems in providing part of the demand for pumping power by the extensive aqueduct system of California, estimated to be 1000 MWe by 1985. Criteria and methodologies were developed for application to the ranking of candidate power plant system design concepts. Experimental power plants concepts of 1 MWe rating were studied leading toward the definition of a power plant configuration for subsequent detail design, construction, testing and evaluation as Engineering Experiment No. 1 (EE No. 1). Site selection criteria and ground rules for the solicitation of EE No. 1 site participation proposals by DOE were developed.

Marriott, A. T.↗
NASA NTRS2004

Planetary Transmission Diagnostics

This report presents a methodology for detecting and diagnosing gear faults in the planetary stage of a helicopter transmission. This diagnostic technique is based on the constrained adaptive lifting algorithm. The lifting scheme, developed by Wim Sweldens of Bell Labs, is a time domain, prediction-error realization of the wavelet transform that allows for greater flexibility in the construction of wavelet bases. Classic lifting analyzes a given signal using wavelets derived from a single fundamental basis function. A number of researchers have proposed techniques for adding adaptivity to the lifting scheme, allowing the transform to choose from a set of fundamental bases the basis that best fits the signal. This characteristic is desirable for gear diagnostics as it allows the technique to tailor itself to a specific transmission by selecting a set of wavelets that best represent vibration signals obtained while the gearbox is operating under healthy-state conditions. However, constraints on certain basis characteristics are necessary to enhance the detection of local wave-form changes caused by certain types of gear damage. The proposed methodology analyzes individual tooth-mesh waveforms from a healthy-state gearbox vibration signal that was generated using the vibration separation (synchronous signal-averaging) algorithm. Each waveform is separated into analysis domains using zeros of its slope and curvature. The bases selected in each analysis domain are chosen to minimize the prediction error, and constrained to have the same-sign local slope and curvature as the original signal. The resulting set of bases is used to analyze future-state vibration signals and the lifting prediction error is inspected. The constraints allow the transform to effectively adapt to global amplitude changes, yielding small prediction errors. However, local wave-form changes associated with certain types of gear damage are poorly adapted, causing a significant change in the prediction error. The constrained adaptive lifting diagnostic algorithm is validated using data collected from the University of Maryland Transmission Test Rig and the results are discussed.

Lewicki, David G.↗
DOE OSTI2015

Computational Modeling of Mixed Solids for CO2 CaptureSorbents

Since current technologies for capturing CO2 to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO2 reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO2 capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO2 sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO2 capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we apply our screening methodology to mixing solid systems to adjust the turnover temperature to help on developing CO2 capture Technologies.

CO2 solid sorbents, ab initio thermodynamics, firs↗
NASA NTRS2015

Major Upgrades to the AIRS Version-6 Water Vapor Profile Methodology

Additional changes in Version-6.19 include all previous updates made to the q(p) retrieval since Version-6: Modified Neural-Net q0(p) guess above the tropopause Linearly tapers the neural net guess to match climatology at 70 mb, not at the top of the atmosphereChanged the 11 trapezoid q(p) perturbation functions used in Version-6 so as to match the 24 functions used in T(p) retrieval step. These modifications resulted in improved water vapor profiles in Version-6.19 compared to Version-6.Version-6.19 is tested for all of August 2013 and August 2014, as well for select other days. Before finalized and operational in 2016, the V-6.19 can be acquired upon request for limited time intervals.

Water Vapor Profile Methodology↗
DOE OSTI2022

Data-driven offshore CO 2 saline storage assessment methodology

The world produces approximately 50 billion tonnes of greenhouse gases annually. This is measured in CO 2 -equivalents, and geologic CO 2 storage has the potential to advance decarbonization and mitigate greenhouse gas emissions. New technologies to assess offshore carbon storage are needed to address resource, regulatory, and commercial needs. Although most efforts to assess storage resources focus on onshore criteria, offshore reservoirs offer significant storage potential and distinct development challenges. Potential advantages of offshore carbon storage include being further from human population centers and less potential to interact with groundwater. The U.S. Department of Energy's method for evaluating storage capacity in non-oil-bearing saline reservoirs has been enhanced to support assessments for offshore environments in the Offshore CO 2 Saline Storage methodology (OCSS). This methodology applies data-driven capabilities to estimate saline storage capacity while accounting for features specific to offshore reservoirs. Features include changes in CO 2 density and sedimentary differences that impact estimates of permanence and capacity. The Offshore CO 2 Saline Storage Calculator mechanizes OCSS to estimate storage capacity. This paper presents the methodology and estimates for 18 geologic domains in the Gulf of Mexico. Potential storage distributions, sensitivity analyses, and the incorporation of spatial data and tools to support safe site selection are also discussed.

58 GEOSCIENCES↗
DOE OSTI2026

Multi-Spectroscopic Determination of Exchange Coupling, Zero-Field Splitting, and g-Matrices in Radical-Bridged Dinuclear Fe(III) Complexes

When the energy gap, Δ, between the lowest-lying spin manifolds within a spin-exchange coupled molecule approaches Δ/k B ≈ 300 K, the traditional temperature-dependence (T < 400 K) of the molar magnetic susceptibility is not always a reliable way to obtain a good estimate of intramolecular exchange couplings. We develop a spectroscopic approach capable of accurately parametrizing complex magnetic Hamiltonians by exploiting the separation of the anisotropy and exchange energy scales in strongly coupled magnetic molecules. Specifically, we combine inelastic neutron scattering, high-frequency electron paramagnetic resonance, far-infrared magneto-spectroscopy and magnetometry, and obtain detailed information about the magnetic properties of a series of diiron complexes derived from [[Fe(cth)] 2 (dxbq)] 3+ (H 2 dxbq: 2,5-dihydroxy-1,4-benzoquinone (x = h) or 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone (x = c), cth: 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane). Well-isolated S = 9/2 ground states emerge due to strong direct antiferromagnetic exchange between the Fe 3+ centers (S = 5/2) and the radical bridging benzoquinone ligand (S = 1/2). The specific sensitivities and transition selection rules of the applied methods allow us to determine the parameters of the microscopic Hamiltonian including exchange coupling, fourth-order Stevens operators and g-factors. Our methodology is directly portable to other strongly coupled molecular compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗