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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Direct numerical simulation of open-channel flow over a heterogeneous particle bed at low relative submergence

In this article, this study investigates turbulent open-channel flows over beds of irregularly arranged particles, using direct numerical simulations at a friction Reynolds number of Re T = 300⁠. Two distinct cases are examined: a polydisperse bed (P800) composed of multiple layers of randomly distributed spheres of varying sizes, and a monodisperse bed (M1015) formed by a random distribution of uniform sized spheres, with a bottommost single layer of varied-sized particles to introduce realistic randomness. Our investigation unveils a rich network of low- and high-speed streaks within the flow field, exhibiting distinctive behaviors in different bed configurations. The P800 case presents a poorly organized flow pattern induced by the varied particle sizes and arrangements, while the M1015 case shows a more regular flow pattern, marked by larger streaks. We also observe that total wall shear stress is substantially influenced by surface roughness-induced drag, extending beyond the effects documented in existing studies of open-channel flows. The present study reveals intricate secondary flow patterns over irregular particle beds. Large-scale circulations are discerned around particle crests in the P800 case and localized circulations with increased turbulence in the M1015 case. Furthermore, analysis of Reynolds stress tensor components indicates that roughness disrupts coherent turbulent eddies, consequently mitigating peak stress. We quantify correlations between drag force and local fluid velocity fluctuations. Notably, a larger deviation in drag is observed in the P800 case compared to M1015, accentuating the influence of particle size and distribution on fluid–particle interactions.

42 ENGINEERING↗
DOE OSTI2024

A molecular view of peptoid-induced acceleration of calcite growth

The extensive deposits of calcium carbonate (CaCO 3 ) generated by marine organisms constitute the largest and oldest carbon dioxide (CO 2 ) reservoir. These organisms utilize macromolecules like peptides and proteins to facilitate the nucleation and growth of carbonate minerals, serving as an effective method for CO 2 sequestration. However, the precise mechanisms behind this process remain elusive. In this study, we report the use of sequence-defined peptoids, a class of peptidomimetics, to achieve the accelerated calcite step growth kinetics with the molecular level mechanistic understanding. By designing peptoids with hydrophilic and hydrophobic blocks, we systematically investigated the acceleration in step growth rate of calcite crystals using in situ atomic force microscopy (AFM), varying peptoid sequences and concentrations, CaCO 3 supersaturations, and the ratio of Ca 2+ / HCO 3 − . Mechanistic studies using NMR, three-dimensional fast force mapping (3D FFM), and isothermal titration calorimetry (ITC) were conducted to reveal the interactions of peptoids with Ca 2+ and HCO 3 − ions in solution, as well as the effect of peptoids on solvation and energetics of calcite crystal surface. Our results indicate the multiple roles of peptoid in facilitating HCO 3 − deprotonation, Ca 2+ desolvation, and the disruption of interfacial hydration layers of the calcite surface, which collectively contribute to a peptoid-induced acceleration of calcite growth. These findings provide guidelines for future design of sequence-specific biomimetic polymers as crystallization promoters, offering potential applications in environmental remediation (such as CO 2 sequestration), biomedical engineering, and energy storage where fast crystallization is preferred.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Twist analysis of the spin-orbit correlation in QCD

We present a QCD analysis of the twist-three parton distribution functions associated with the spin-orbit correlation of quarks and gluons in spin-$\frac{1}{2}$ and spin-0 hadrons. We derive exact non-perturbative identities decomposing the spin-orbit correlations into the Wandzura-Wilczek part and the genuine twist-three part. In the spin-$\frac{1}{2}$ case, the result is partially related to the kinematical twist-three part of the g T (x) distribution familiar in the context of transverse spin physics. We use these identities to obtain a novel longitudinal momentum sum rule which may be regarded as the momentum version of the Jaffe-Manohar spin sum rule. We explore the physical interpretation of the sum rule and make a connection to the color Lorentz forces and their associated potential energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Mediation of Colloidal Encounter Dynamics by Surface Roughness

Rigorous understanding on the self-assembly of colloidal nanocrystals is crucial to develop tailored nanostructured materials for energy storage, sensing, and optical fields. Despite extensive studies on the self-assembly, a mechanistic understanding of self-assembly under an external field still remains an ongoing challenge. Here, in this work, we used optical tweezers that impose an external attractive force field, resulting in the self-assembly of alpha-phase sodium yttrium fluoride nanocrystals. The dynamic force that is strongly dependent on the surface roughness of the nanocrystals is shown to be a decisive factor for a direct contact between the nanocrystals, manifested by the roughness-dependent hydrodynamic resistivity and Langevin dynamic simulations. Our study provides direct evidence that the role of dynamics is equally important in understanding the self-assembly, which has been rarely observed in the self-assembly in contrast with many studies on the equilibrium forces. These results may have further impact in other fields, such as having explanatory power for the probability of nonclassical crystal growth or the structure of viral spike proteins that affect the probability of viruses binding with cells.

Felsted, Robert G. [Univ. of Washington, Seattle, ↗
DOE OSTI2025

Machine learning for reactor power monitoring with limited labeled data

Real-time reactor power monitoring is critical for a variety of nuclear applications, spanning safety, security, operations, and maintenance. While machine learning methods have shown promise in monitoring reactor power levels, there is limited research on their efficacy in label-starved environments. The goal of this work is to assess the feasibility of classifying nuclear reactor power level using multisource data in scenarios with limited labels. Data were collected using low-resolution multisensors at four nuclear reactor facilities: two large research reactors and two TRIGA reactors. Within each pair, one reactor dataset served as the source and the other as the target in a transfer learning paradigm. Twenty-three supervised models were trained on labeled sequences of magnetic field and acceleration data from each of the target sites. Self-learning and transfer learning methods were applied to the top performing models to assess their classification performance with increasing amounts of labeled data. While reactor power level classification was achieved with a Matthews Correlation Coefficient of up to 0.739 ± 0.003 and 0.622 ± 0.009 with only 400 sequences per power state for the large research reactor and TRIGA target sites, respectively, self-learning and transfer learning leveraging source site data did not improve target classification performance. These findings suggest that alternative methods, such as higher sensitivity sensors, digital twins, or the use of physics-informed models, are required to enable high-performance classification in machine learning approaches to reactor monitoring with a dearth of target ground truth.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Higher-order tails and RG flows due to scattering of gravitational radiation from binary inspirals

Abstract We establish and develop a novel methodology to treat higher-order non-linear effects of gravitational radiation that is scattered from binary inspirals, which employs modern scattering-amplitudes methods on the effective picture of the binary as a composite particle. We spell out our procedure to study such effects: assembling tree amplitudes via generalized-unitarity methods and employing the closed-time-path formalism to derive the causal effective actions, which encompass the full conservative and dissipative dynamics. We push through to a new state of the art for these higher-order effects, up to the third subleading tail effect, at order$$ {G}_N^5 $$ G N 5 and the 5-loop level, which corresponds to the 8.5PN order. We formulate the consequent dissipated energy for these higher-order corrections, and carry out a renormalization analysis, where we uncover new subleading RG flow of the quadrupole coupling. For all higher-order tail effects we find perfect agreement with partial observable results in PN and self-force theories, where available.

Physics↗
DOE OSTI2025

Self-Diffusivity Measurement of Eutectic F 7 LiNaK with and without Additives Using Quasi-Elastic Neutron Scattering

The atomic scale relaxation dynamics of eutectic F 7 LiNaK (46.5 LiF–11.5 NaF–42 KF mol %, Li-7 enriched) were measured using quasi-elastic neutron scattering (QENS) over a temperature range of 500–750 °C. Here, the effect of adding 0.988 mol % cerium, 0.499 mol % cesium, and 1.21 mol % zirconium individually to the dynamics of F 7 LiNaK was also investigated. The relaxation process in both pure and doped F 7 LiNaK molten salts was fit with a stretched exponential function and the temperature dependence follows an Arrhenius behavior over a wavevector transfer range of 0.4 Å –1 < Q < 0.9 Å –1 . The measured activation energy for self-diffusion is E a = 0.77 ± 0.02 eV/atom for pure molten F 7 LiNaK. The QENS response with additives added to F 7 LiNaK was also fit with a stretched exponential and the associated Arrhenius behavior was characterized with activation energies of E a = 0.88 ± 0.01 eV/atom for zirconium (1.21 mol %), E a = 1.02 ± 0.02 eV/atom for cerium (0.988 mol %), and E a = 0.71 ± 0.03 eV/atom for cesium (0.499 mol %). The measured diffusivities are compared to those simulated with a neural network force field model by Lee et al. [Lee, S.-C. Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields. J. Phys. Chem. B 2021, 125(37), 10562–10570].

FLiNaK↗
DOE OSTI2026

Understanding Large-Scale Dynamos in Unstratified Rotating Shear Flows

For this work, we combine simulations with new analyses that overcome previous pitfalls to explicate how nonhelical mean-field dynamos grow and saturate in unstratified, magnetorotationally driven turbulence. Shear of the mean radial magnetic field amplifies the azimuthal component. Radial fields are regenerated by velocity fluctuations that induce shear of radial magnetic fluctuations, followed by Lorentz and Coriolis forces that source a negative off-diagonal component in the turbulent diffusivity tensor. We present a simple schematic to illustrate this dynamo growth. A different part of the Lorentz force forms a third-order correlator in the mean electromotive force that saturates the dynamo.

accretion disk & black-hole plasma↗
DOE OSTI2026

There and Back Again: Reimagining Cryogenic Cooling for Scalable Arrays of Dilution Refrigerators for future Quantum Datacenters

While pulse tube cryocoolers enabled the rapid expansion of dilution refrigerator technology over the past two decades, the transition to large-scale quantum systems is now driving a reassessment of the DR’s higher-temperature-stage cooling strategies and how these systems can be effectively scaled in a modular way. Quasi-wet architectures based on centralized cryoplants and forced-flow helium distribution offer compelling advantages in energy efficiency, operational cost, and scalability. With appropriate redundancy, standardized interfaces, and optimized distribution system designs, these architectures will provide a practical and robust path forward for the next generation of quantum computing infrastructure.

Hansen, B. [Fermilab]↗
DOE OSTI2026

Muon g-2 Experiment

The Muon g-2 experiment probes the magnetic properties of the muon—a heavy sibling of the electron—in the search for new physics. Muon g-2 (pronounced gee-minus-two) is an international collaboration between Fermilab and dozens of labs and universities in seven countries. The Muon g-2 experiment studies the precession or “wobble” of muons when placed in a magnetic field. Based on what we already know about muons and other particles, scientists can predict with great precision the value of the muons’ wobble. If the experiment comes up with something different, it means that our current understanding of physics is incomplete, and it may indicate the presence of additional particles or hidden subatomic forces. It would open the door to exciting new realms of science.

Fermilab, Fermilab↗
DOE OSTI2024

G EANT 4 atomic relaxation data for transfermium nuclei (Z = 101–104)

Advanced theoretical methods can accurately calculate various atomic observables and predict electronic structure. Still, systematic computations of the radiative and non-radiative transition probabilities and energies are missing for the actinides and all the transfermium elements. However, these compilations are needed for comprehensive Monte-Carlo simulations (such as GEANT4) of the radioactive decay of transfermium nuclei. These simulations can forma basis for data analysis of experiments, especially with complex detection setups. Investigation of the transfermium nuclei is crucial for understanding the nature of the nuclear force. In this study, simulations based on data from the Jena Atomic Calculator (JAC) and the data from the Evaluated Atomic Data Library (EADL) present in GEANT4 were found compatible for the three elements Ba(Z = 56), U(Z = 92), and Fm(Z = 100), thus, validating the JAC calculations. For Z> 100, we also found sound agreement between simulations that used data generated with JAC and experimental results involving No(Z = 102) and Rf(Z = 104) isotopes. In conclusion, these results demonstrate that JAC can produce reliable atomic data sets for transfermium elements, which will assist in analyzing nuclear-decay-spectroscopy experiments.

GEANT4↗
DOE OSTI2025

Magnetosphere Evolution and Precursor-driven Electromagnetic Signals in Merging Binary Neutron Stars

We detail new force-free simulations to investigate magnetosphere evolution and precursor electromagnetic (EM) signals from binary neutron stars. Our simulations fully follow a representative inspiral motion, capturing the intricate magnetospheric dynamics and their impact on EM outflows. We explore a range of stellar magnetic moment orientations and relative strengths, finding that the magnetospheres and Poynting flux evolution are strongly configuration dependent. The Poynting flux exhibits pulsations at twice the orbital frequency, 2Ω, and is highly anisotropic, following a power-law dependence on orbital frequency. The index ranges from 1 to 6, shaped by the intricate dynamics of the magnetospheres. Furthermore, we present the first computation of (1) the EM forces acting on the star surfaces, revealing the presence of torques that, for highly magnetized stars, could influence the orbital dynamics or break the crust; (2) the high-energy emission signals from these systems by adopting the established isolated pulsar theory. Assuming curvature radiation in the radiation-reaction limit, we find that photons could reach TeV–PeV energies in the last ∼ms for magnetic field strengths 10 10 –10 15 G. However, our analysis of single photon magnetic pair production suggests that these photons are unlikely to escape, with the MeV band emerging as a promising observational window for precursor high-energy emission. In this framework, we construct high-energy emission skymaps and light curves, exploring observational implications. Finally, we propose potential precursor radio emission and delayed afterglow echoes from magnetized outflows, which may contribute to late-time rebrightening in short gamma-ray bursts or to orphan afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Novel white light-emitting CdSe:Mn 2+ synthesized by photo-assisted chemical bath deposition

Nowadays, white light-emitting materials have attracted extensive research due to their potential applications in lighting devices and displaying images. Several semiconductor nanoparticles have been explored to achieve efficient white light emission. In this work, we report on novel white light-emitting CdSe:Mn 2+ thin films synthesized by photo-assisted chemical bath deposition. The effect of varying the Mn 2+ ion concentrations on the thin film structure, morphology, and optical properties was investigated. X-ray powder diffraction results indicated that all the films annealed at 250 degrees C possessed a cubic structure, with crystallite sizes in the range of 1-130 nm. Scanning electron microscopy demonstrated spherical nanoparticles with no significant changes with varying Mn 2+ doping concentrations. Energy dispersive X-ray spectroscopy confirmed the presence of the anticipated elements. The atomic force microscope revealed that the surface roughness has decreased with an increase in Mn 2+ ion concentrations but decreased for 0.7 %Mn 2+ . The UV-Vis absorption spectra showed absorption edges around 600-650 nm. Photoluminescence emission spectra excited at 3.8 eV (325 nm) showed emission bands at around 1.75 eV (709 nm), and 1.88 eV (659 nm), which were attributed to the band-to-band emission, and 4 T 1 ( 4 G)-> 6 A 1 ( 6 S) transitions of Mn 2+ ions, respectively, while emission bands at 2.35 eV (528 nm), and prominent at 3.17 eV (391 nm) were due to the glass substrate. The temperature-dependent luminescence showed a decrease in relative emission intensity with the increase in the operating temperature. The chromaticity colour coordinates showed white light-emitting thin films. These present findings open a new door to developing white light using CdSe thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Legacy Survey of Space and Time Data Preview 2: ForcedSourceOnDiaObject searchable catalog

We present Rubin Data Preview 2 (DP2), the second data preview from the NDF-DOE Vera C. Rubin Observatory. Data Preview 2 (DP2) comprises coadds, detection catalogs, and ancillary data products; and when fully released will also include single-epoch images and difference images. DP2 is derived from observations acquired by the LSST Science Camera (LSSTCam) on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile, primarily during the on-sky commissioning campaign between 2025-04-16 and 2025-09-21, supplemented by observations taken between 2025-10-25 and 2026-01-06 that overlap the commissioning footprint. The DP2 footprint comprises the Science Validation wide-area survey, five Deep Drilling Fields, and a number of targeted small-field regions, including Trifid and Lagoon, Prawn, M49, and New Horizons, all observed as part of the Rubin First Look campaign. Each field was imaged in up to six broad photometric bands, ugrizy, and coadded to produce deep imaging covering an estimated 3,000 deg2. The addition of single-visit-only areas expands the total DP2 footprint to an estimated 15,000 deg2, with coverage in at least one filter. The median per-visit PSF FWHM across the wide-area survey ranges from 1.17 arcsec in the z band to 1.26 arcsec in g and r bands. The deepest field, reaches estimated coadded 5σ depths of u=26 mag, g=26.8 mag, r=26.3 mag, i=26.1 mag, z=25.3 mag, y=23.9 mag. Based on a roughly five-month primary observing baseline and covering only part of the eventual LSST footprint, DP2's area, depth, and multiband coverage nonetheless support a broad range of early science investigations ahead of LSST Data Release This dataset is a subset of the full data release consisting of a searchable catalog named ForcedSourceOnDiaObject. This catalog contains forced measurements in visit and difference images, at the coordinates of all DIA objects. This catalog contains 24,259,599,059 rows with 26 columns.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Legacy Survey of Space and Time Data Preview 2: ForcedSource searchable catalog

We present Rubin Data Preview 2 (DP2), the second data preview from the NDF-DOE Vera C. Rubin Observatory. Data Preview 2 (DP2) comprises coadds, detection catalogs, and ancillary data products; and when fully released will also include single-epoch images and difference images. DP2 is derived from observations acquired by the LSST Science Camera (LSSTCam) on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile, primarily during the on-sky commissioning campaign between 2025-04-16 and 2025-09-21, supplemented by observations taken between 2025-10-25 and 2026-01-06 that overlap the commissioning footprint. The DP2 footprint comprises the Science Validation wide-area survey, five Deep Drilling Fields, and a number of targeted small-field regions, including Trifid and Lagoon, Prawn, M49, and New Horizons, all observed as part of the Rubin First Look campaign. Each field was imaged in up to six broad photometric bands, ugrizy, and coadded to produce deep imaging covering an estimated 3,000 deg2. The addition of single-visit-only areas expands the total DP2 footprint to an estimated 15,000 deg2, with coverage in at least one filter. The median per-visit PSF FWHM across the wide-area survey ranges from 1.17 arcsec in the z band to 1.26 arcsec in g and r bands. The deepest field, reaches estimated coadded 5σ depths of u=26 mag, g=26.8 mag, r=26.3 mag, i=26.1 mag, z=25.3 mag, y=23.9 mag. Based on a roughly five-month primary observing baseline and covering only part of the eventual LSST footprint, DP2's area, depth, and multiband coverage nonetheless support a broad range of early science investigations ahead of LSST Data Release This dataset is a subset of the full data release consisting of a searchable catalog named ForcedSource. This catalog contains forced measurements in visit and difference images, at the coordinates of all objects. This catalog contains 44,727,948,693 rows with 28 columns.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Nonsteady Load Responses of Wind Turbines to Atmospheric and Mountain-Generated Turbulence Eddies, With Impacts on the Main Bearing: A Validation Study

Previous computational and field experiments identify three characteristic time scales in the aerodynamic responses of utility-scale wind turbine loads to atmospheric boundary layer (ABL) turbulence: a 30-90 second time scale for the passage of high/low speed "streaks" through the rotor plane, the blade and rotor rotation time scales (approximately 1 to 5 seconds), and a sub-second time scale created by blade rotation through gradients within eddy coherent structure. In the current study we compare aerodynamic load responses from daytime ABL turbulence quantified with large-eddy simulation and a actuator line model of the NREL 5 MW wind turbine with analysis of field data from the NREL/GE 1.5 MW wind turbine 5 kilometers east of the Rocky Mountain Front Range in Colorado. In addition, we contrast the responses to the passage of the mountain-generated eddies embedded within the westerly winds with the ABL eddies embedded within northerly/southerly winds. These analyses are in context with the nonsteady forcing of the main bearing by the aerodynamic generation of nontorque bending moments on the main shaft. Potentially relevant to main bearing failure mechanisms, both computational and field data show that the magnitudes of turbulence-generated nontorque bending moments, that we show generate nonsteady force on the main bearing, are of order, and often larger than, torque (which underlies power). However, the temporal variations in these two responses are uncorrelated, implying that the aerodynamic mechanisms that drive power and main bearing response are fundamentally different. We find this to be the case in the field with both mountain-generated eddies (westerly winds) and ABL-generated eddies (northerly/southerly winds). Whereas the time and length scales are comparable, the mountain eddies were somewhat more energetic than the northerly/southerly ABL eddies. Interestingly, however, the fluctuations in nontorque bending moment that force the main bearing were found to be stronger when forced by the ABL eddies than the mountain eddies. The field studies validate the key results from the computational study and show even stronger response in the nontorque bending moment than in the computer simulations. In all cases, the torque and nontorque bending moments are temporally uncorrelated, torque and power are driven by time variations in rotor-averaged horizontal wind velocity and nontorque bending moments are driven by time changes in the degree of nonuniformity in the distribution of velocity over the rotor plane. Thus the results generalize the mechanisms underlying nonsteady aerodynamic forcing to classes of turbulence eddy types with strength of order or stronger than ABL eddies with transverse scale of order the wind turbine rotor. These include atmospheric turbulence eddies, topography-generated turbulence eddies and, by extension, impacts of turbine-wake-scale turbulence eddies on downstream wind turbine rotors.

17 WIND ENERGY↗
DOE OSTI2024

The Dynamics of Debris Disk Creation in Neutron Star Mergers

Abstract The detection of GW170817/AT2017gfo inaugurated an era of multimessenger astrophysics, in which gravitational-wave and multiwavelength photon observations complement one another to provide unique insight into astrophysical systems. A broad theoretical consensus exists, in which the photon phenomenology of neutron star mergers largely rests upon the evolution of the small amount of matter left on bound orbits around the black hole or massive neutron star remaining after the merger. Because this accretion disk is far from inflow equilibrium, its subsequent evolution depends very strongly on its initial state, yet very little is known about how this state is determined. Using both snapshot and tracer particle data from a numerical relativity/MHD simulation of an equal-mass neutron star merger that collapses to a black hole, we show how gravitational forces arising in a nonaxisymmetric, dynamical spacetime supplement hydrodynamical effects in shaping the initial structure of the bound debris disk. The work done by hydrodynamical forces is ∼10 times greater than that due to time-dependent gravity. Although gravitational torques prior to remnant relaxation are an order of magnitude larger than hydrodynamical torques, their intrinsic sign symmetry leads to strong cancellation; as a result, hydrodynamical and gravitational torques have a comparable effect. We also show that the debris disk’s initial specific angular momentum distribution is sharply peaked at roughly the specific angular momentum of the merged neutron star’s outer layers, a fewr g c, and identify the regulating mechanism.

Astronomy & Astrophysics↗
DOE OSTI2025

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the 1 H NMR longitudinal relaxivity r 1 of the aqueous phase is determined without any adjustable parameters. The MD simulations of r 1 dispersion (i.e., frequency dependence) show good agreement with measurements at frequencies of interest in clinical MRI. Importantly, the simulations reveal key insights into the molecular level processes leading to r 1 dispersion by decomposing the NMR dipole–dipole autocorrelation function G(t) into a discrete set of molecular modes, analogous to the eigenmodes of a quantum harmonic oscillator. The molecular modes reveal important aspects of the underlying mechanisms governing r 1 , such as its multiexponential nature and the importance of the second eigenmodal decay. By simply analyzing the MD trajectories on a parameter-free approach, the Gadobutrol simulations show that the outer-shell water contributes ∼50% of the total relaxivity r 1 compared to the inner-shell water, in contrast to simulations of (nonchelated) gadolinium-aqua where the outer shell contributes only ∼15% of r 1 . The deviation between simulations and measurements of r 1 below clinical MRI frequencies is used to determine the low-frequency electron-spin relaxation time for Gadobutrol, in good agreement with independent studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗