Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ANALOG SIMULATION”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

DELVE-DEEP Survey: The Faint Satellite System of NGC 55

We report the first comprehensive census of the satellite dwarf galaxies around NGC 55 (2.1 Mpc) as a part of the DECam Local Volume Exploration DEEP (DELVE-DEEP) survey. NGC 55 is one of four isolated, Magellanic analogs in the Local Volume around which DELVE-DEEP aims to identify faint dwarfs and other substructures. We employ two complementary detection methods: one targets fully resolved dwarf galaxies by identifying them as stellar overdensities, while the other focuses on semiresolved dwarf galaxies, detecting them through shredded unresolved light components. As shown through extensive tests with injected galaxies, our search is sensitive to candidates down to M V ≲ −6.6 and surface brightness μ ≲ 28.5 mag arcsec 2 , and ∼80% complete down to M V ≲ −7.8. We do not report any new confirmed satellites beyond two previously known systems, ESO 294–010 and NGC 55-dw1. We construct the satellite luminosity function of NGC 55 and find it to be consistent with the predictions from cosmological simulations. As one of the first complete luminosity functions for a Magellanic analog, our results provide a glimpse of the constraints on low-mass-host satellite populations that will be further explored by upcoming surveys, such as the Vera C. Rubin Observatory’s Legacy Survey of Space and Time.

Medoff, Jonah [Univ. of Chicago, IL (United States↗
DOE OSTI2026

Maximizing dynamic range and performance of anatase TiO 2 ECRAM through structure and programming

Here, in this study, we investigate the structure-dependent modulation characteristics of all-solid-state three-terminal electrochemical random-access memory (ECRAM) based on an anatase Li x TiO 2 channel. By directly comparing “asymmetric” and “symmetric” ECRAM device architectures, we reveal significant insight into the impact of a non-zero gate-drain open-circuit voltage and its influence on voltage vs. current-controlled gating. We also explore the impact of potentiation/depression write parameters on the symmetry, linearity, and dynamic range of the device response. Together, initial results from optimizing structure and programming approaches yielded unprecedented G max /G min ratios of >1,000 for ECRAM and hundreds of tunable memory states with excellent linearity and symmetry. Simulations based on these ECRAM devices further illustrate the promise of this analog memory technology, achieving near 2% classification error in the MNIST digit recognition benchmark for a range of training parameters compared to a theoretical best of 1.66% and outperforming other device models extracted from the literature.

AIHWKit↗
DOE OSTI2024

The reactivity of experimentally reduced lunar regolith simulants: Health implications for future crewed missions to the lunar surface

Crewed missions to the Moon may resume as early as 2026 with NASA's Artemis III mission, and lunar dust exposure/inhalation is a potentially serious health hazard that requires detailed study. Current dust exposure limits are based on Apollo-era samples that spent decades in long-term storage on Earth; their diminished reactivity may lead to underestimation of potential harm that could be caused by lunar dust exposure. In particular, lunar dust contains nanophase metallic iron grains, produced by “space weathering”; the reactivity of this unique component of lunar dust is not well understood. Herein, we employ a chemical reduction technique that exposes lunar simulants to heat and hydrogen gas to produce metallic iron particles on grain surfaces. We assess the capacity of these reduced lunar simulants to generate hydroxyl radical (OH*) when immersed in deionized (DI) water, simulated lung fluid (SLF), and artificial lysosomal fluid (ALF). Lunar simulant reduction produces surface-adhered metallic iron “blebs” that resemble nanophase metallic iron particles found in lunar dust grains. Reduced samples generate ~5–100× greater concentrations of the oxidative OH* in DI water versus non-reduced simulants, which we attribute to metallic iron. SLF and ALF appear to reduce measured OH*. The increase in observed OH* generation for reduced simulants implies high oxidative damage upon exposure to lunar dust. Low levels of OH* measured in SLF and ALF imply potential damage to proteins or quenching of OH* generation, respectively. Reduction of lunar dust simulants provides a quick cost-effective approach to study dusty materials analogous to authentic lunar dust.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Comparing ICME simulations with scaled laboratory experiment

In stellar physics and astrophysics, numerical simulations and laboratory experiments are often compared to observational data to support their representation of the real world. However, there is also merit in comparing numerical simulations to properly scaled experiments, especially when the experiment and the simulation are both emulating the solar phenomena. Confirming the credibility of scaled experiments and their scaling with well-validated models is important to expand our knowledge of the associated physical phenomena. This is significant because experiments and simulations can be performed frequently, whereas observations may be limited by location, field of view, and missing data. In this work, we use the Alfvén Wave Solar atmosphere Model, a well-validated magnetohydrodynamic model, to simulate an interplanetary coronal mass ejection (ICME) and compare it to an experiment which provides a scaled analog to a physical ICME. The experiment was performed on the Big Red Ball facility and scaled using dimensionless parameters such as plasma β and magnetosonic Mach number to reproduce the main structure of an ICME. We compare the model-simulated temperature, density, and magnetic field to those from the experiment, as well as the scaling parameters used in the experiment, to those calculated from the simulation. This comparison is performed to further justify the scaling arguments made by the experiment. Additionally, the comparison would lead to the development of stronger scaling arguments for future experiments.

Bryant, K. [University of Michigan, Ann Arbor, MI ↗
DOE OSTI2025

Enhancing Biopolyester Backbone Rigidity with an Asymmetric Furanic Monomer

Biobased furanic polyesters can exhibit performance advantages over petroleum-derived polyesters, primarily due to their rigid furan-containing backbones. Herein, we develop two strategies to polymerize methyl 5-hydroxymethyl furanoate to poly(5-hydroxymethyl furanoate) (PHMF), a furan-based polyester with even greater backbone rigidity than poly(ethylene furanoate). Thermal, spectroscopic, and computational investigations of PHMF alongside analogous furan-based and phenyl-based polyesters suggest that the high furan content of PHMF leads to its high glass transition temperature, slow crystallization kinetics, and low amorphous mobility. Molecular dynamics simulations suggest that while the backbone of PHMF is exceptionally rigid, its amorphous phase is denser than its phenyl analog due to noncovalent interchain interactions. Together, these results highlight how asymmetric furan-based monomers can modulate key properties in biobased polyesters.

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

Kinetic Simulations of the Kruskal–Schwarzschild Instability in Accelerating Striped Outflows: Dynamics and Energy Dissipation

Astrophysical relativistic outflows are launched as Poynting-flux dominated, yet the mechanism governing efficient magnetic dissipation, which powers the observed emission, is still poorly understood. We study magnetic energy dissipation in relativistic "striped" jets, which host current sheets separating magnetically dominated regions with opposite field polarity. The effective gravity force g in the rest frame of accelerating jets drives the Kruskal–Schwarzschild instability (KSI), a magnetic analog of the Rayleigh–Taylor instability. By means of 2D and 3D particle-in-cell simulations, we study the linear and nonlinear evolution of the KSI. The linear stage is well described by linear stability analysis. The nonlinear stages of the KSI generate thin (skin-depth-thick) current layers, with length comparable to the dominant KSI wavelength. There, the relativistic drift-kink mode and the tearing mode drive efficient magnetic dissipation. The dissipation rate can be cast as an increase in the effective width Δ eff of the dissipative region, which follows dΔ eff /dt ≃ 0.05 $\sqrt{Δ_{eff} g}$. Our results have important implications for the location of the dissipation region in gamma-ray burst and active galactic nuclei jets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Facies Analysis of the Prairie Du Chien Group in the Illinois Basin and Analogous Rocks in Missouri and Kentucky

Funded in 2023 by the U.S. Department of Energy’s Phase II Carbon Storage Assurance Facility Enterprise (CarbonSAFE) initiative, a Heidelberg Materials cement plant in Mitchell, Indiana, is currently being evaluated as a potential Carbon Capture and Storage (CCS) subsurface injection site. The Heidelberg CCS project targets the middle to upper Prairie du Chien Group (Early Ordovician) in southwestern Indiana. Assessment of reservoir feasibility requires collection of field data, seismic surveys, well-log correlation, geologic modeling, characterization well drilling, well testing, and reservoir simulation. However, the proposed Heidelberg CCS site is in a data-limited region, lacking both outcrop analogs and deep wells penetrating the target interval, which makes geologic modelling difficult prior to drilling a characterization well. To directly address this problem, the present study was undertaken to understand the sedimentologic composition and stratigraphic architecture of the Prairie du Chien Group from analogous outcrops and cores in the Illinois Basin and adjacent regions.

Ali, Shah Bilawal [Univ. of Illinois at Urbana-Cha↗
DOE OSTI2026

Monte Carlo simulation methodology for characterizing the energy response function and resolving power of a digital Flat Panel Detector (FPD) assembly

The use of high-resolution, digital flat panel detectors (FPDs) makes quantitative assessments of radiographic and 3D tomographic representations feasible. However, the energy response function and spatial resolving power of the detector must be known. Here, we present a methodology for characterizing an FPD assembly using Monte Carlo simulations. The detector assembly modeled here was fielded in the 3-Ring Flash X-ray Imaging System designed and built at Lawrence Livermore National Laboratory (LLNL), which employs fifteen Carestream ® HPX-DR3543 FPDs enclosed in protective housings. Detailed Monte Carlo (MCNP6) simulations of an as-fielded detector assembly were performed to estimate its energy response function in terms of analog-to-digital unit (ADU) “counts” per pixel per incident x-ray as a function of energy up to ∼ 500 keV and its theoretical (idealized) resolving power. The practical resolving power of the FPD assembly in a realistic scenario was then estimated by simulating radiographic images of a variant of the United Kingdom (U.K.) “Kaleidoscope” resolution target.

Physics↗
DOE OSTI2025

Super-resolution stimulated X-ray Raman spectroscopy

Propagation of intense X-ray pulses through dense media has led to the observation of phenomena such as atomic X-ray lasing, self-induced transparency and stimulated X-ray Raman scattering (SXRS)4. SXRS has been long predicted as a means to launch and probe valence-electron wavepackets and as a building block for nonlinear X-ray spectroscopies. However, experimental observations of SXRS to date have not provided spectroscopic information, and theoretical modelling has largely implemented hard-to-realize phase-coherent attosecond pulses. Here we demonstrate SXRS with spectroscopic precision, that is, detection of valence-excited states in neon with a near Fourier-limited joint energy–time resolution of 0.1 eV–40 fs. We used a new covariance analysis between statistically spiky broadband incident X-ray and scattered X-ray Raman pulses. Using 18,000 single shots, we beat not only the incident (about 8 eV) bandwidth but also the approximately 0.2 eV instrumental energy resolution, thus creating super-resolution conditions, in analogy to super-resolved fluorescence microscopy. Our experimental results, supported by ab initio propagation simulations, reveal the competition between lasing in the ion and stimulated Raman scattering in the neutral. We demonstrate enhanced signal collection efficiency and a broad excitation window, surpassing spontaneous Raman efficiencies by orders of magnitude. This stochastic SXRS approach represents a first step towards tracking elementary events that determine chemical outcomes.

nonlinear x-ray spectroscopy↗
DOE OSTI2025

End-of-Century Changes in Orographic Precipitation with the Intermediate Complexity Atmospheric Research Model over the Western United States

Abstract Downscaled precipitation projections were created using the Intermediate Complexity Atmospheric Research (ICAR) model over the western United States to increase the physical realism in orographic precipitation changes. End-of-century simulations from eight models in phase 5 of the Coupled Model Intercomparison Project (CMIP5) were downscaled with ICAR and compared to the widely utilized statistically downscaled dataset, localized constructed analogs (LOCAs), to understand where and why projections of cool-season (September–May) precipitation differed. ICAR and LOCA precipitation projections were similar, but their sign differed in hydrologically relevant regions likely due to ICAR’s simulation of microphysics and mesoscale dynamics with high-resolution topography (6 km). In the Pacific Northwest, cool-season precipitation projections from ICAR showed an increase on the windward side of the Cascades and no significant change within the lee. This difference between the windward and leeward side was attributed to reduced zonal wind speeds, allowing more time for microphysical processes within ICAR. This contrast is enhanced by rain’s faster fall speed compared to snow, limiting transport into the lee. Meanwhile, LOCA projected an increase in precipitation across the Cascades. In the Upper Colorado River basin, LOCA projected an increase in precipitation in high elevation regions (>3000 m), but ICAR projected no significant change or a decrease in precipitation. High elevation differences were most evident in the spring and fall and were also attributed to a snow-to-rain transition and dynamical processes that impacted orographic enhancement within ICAR. Idealized, controlled studies are needed to better isolate individual processes, but these results underscore the importance of including microphysics and mesoscale dynamics within regional-scale precipitation projections. Significance Statement A set of global climate model simulations was downscaled using an atmospheric model that contains key physical equations, referred to as Intermediate Complexity Atmospheric Research (ICAR). ICAR was used to examine projected changes in end-of-century cool-season precipitation over mountains in the western United States. Precipitation projections from ICAR were similar to projections that used statistical relationships to downscale climate projections. However, projections differed between ICAR and statistically downscaled datasets in whether they increased, decreased, or stayed the same in specific, hydrologically relevant regions such as the eastern Cascades and high elevation areas of the Upper Colorado River basin. These differences were attributed to the simulation of physical processes in ICAR. The results highlight the importance of kilometer-scale atmospheric processes in regional climate projections.

Currier, William Ryan [NOAA/Physical Sciences Labo↗
DOE OSTI2025

Magnetohydrodynamic simulations preliminarily predict the habitability and radio emission of TRAPPIST-1e

TRAPPIST-1e, an Earth-sized exoplanet in the habitable zone of the nearby M dwarf TRAPPIST-1, may experience magnetospheric responses that vary with stellar space weather, which could potentially influence both its habitability and radio emissions. Our objective is to investigate how different Earth-like magnetospheric configurations of TRAPPIST-1e – specifically variations in dipolar magnetic field strength and axial tilt – respond to diverse stellar space weather conditions, including events analogous to coronal mass ejections (CMEs), and to assess their implications for potential habitability and expected radio emissions. We conducted 3D magnetohydrodynamic simulations of the TRAPPIST-1e system using the PLUTO code in spherical coordinates. The planetary magnetic field was modelled as dipolar, with equatorial strengths from Earth-like to several times stronger. The dipole axis spans a representative range of axial tilts. We investigate four stellar wind environments, from sub-Alfvénic flow to CME-like disturbances. Planetary shielding was quantified based on the magnetopause standoff distance, and radio powers were estimated via empirical scaling laws. Our simulations show that both shielding and radio power depend strongly on the magnetic configuration. Stronger fields increase protection, while larger tilts reduce it. Radio power increases with both field strength and tilt across all wind regimes. An Earth-like magnetic field can provide effective shielding even under intense CMEs, whereas high tilts require stronger fields. Predicted radio powers reach ~10 20 erg s −1 during CMEs, making bursts from close-in, magnetised planets more detectable. However, for TRAPPIST-1e, the maximum cyclotron frequency lies below the Earth’s ionospheric cutoff (~10 MHz), making ground-based detection currently infeasible.

Sun: magnetic fields↗
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2025

The structure and migration of twin boundaries in tetragonal β -Sn: An application of machine learning based interatomic potentials

Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning have been conducted for other types of low symmetry materials, in large part due to a lack of reliable interatomic potentials. In this work, we examine twin boundary structure and migration in a tetragonal material, β-Sn, comparing high resolution Transmission Electron Microscopy (TEM) images of deformation twins in β-Sn to the results of direct atomistic simulations using multiple interatomic potentials. ML-based potentials developed in this work are found to give results consistent with our experimental data, revealing faceted twin boundary structures formed by the nucleation and motion of twinning disconnections. We use bicrystallographic methods in combination with atomistic simulations to analyze the structure, energy and shear coupled migration of observed twin facets in β-Sn. In analogy to Prismatic-Basal (PB/BP) interfaces in HCP metals, we discover low energy asymmetric Prismatic-A-plane (PA/AP) interfaces important to twin growth in β-Sn. Finally, a Moment Tensor Potential (MTP) and Rapid Artificial Neural Network (RANN) interatomic potential suitable for studying twinning and phase transformations in Sn are made publicly available as part of this work.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Radiation-Hard Smart-Pixel Detector ASIC ReadOut with Digital AI in 28nm

Detectors at future high energy colliders will face enormous technical challenges. Disentangling the unprecedented numbers of particles expected in each event will require highly granular silicon pixel detectors with billions of readout channels. With event rates as high as 40 MHz, these detectors will generate petabytes of data per second. To enable discovery within strict bandwidth and latency constraints, future trackers must be capable of fast, power efficient, and radiation hard data-reduction at the source. This effort is pursuing the co-design development of high-performance readout smart pixel ASICs for a future Phase III High Luminosity upgrade of the Large Hadron Collider. A 1.6mm2 ASIC prototype was designed by Fermilab in CMOS 28 nm bulk process and submitted for manufacturing in February 2024. It leverages the analog front-end pixel design of a previous prototype fabricated and tested in 2023, which achieved a simulated detection level of ~400e- with 30fF input capacitance. The ROIC consists of two matrices of 16×16 smart pixels, each 25×25 μm2 in size. Each smart pixel contains a charge-sensitive preamplifier with leakage current compensation and three auto-zero comparators for a 2-bit flash-type ADC. There is digital space for the integration of our fully combinatorial AI that performs momentum classification at the bunch crossing rate. The total power consumption is ∼6μW per pixel, which corresponds to ~1mW/cm2. The ASIC incorporates programmable front-end charge injection circuitry to generate pixel cluster charges during characterization. The cluster profile will be generated to duplicate hit characteristics of various momentum (pT). We will present early results from chip testing.

Parpillon, Benjamin↗
DOE OSTI2024

Tracking the topology of neural manifolds across populations

Neural manifolds summarize the intrinsic structure of the information encoded by a population of neurons. Advances in experimental techniques have made simultaneous recordings from multiple brain regions increasingly commonplace, raising the possibility of studying how these manifolds relate across populations. However, when the manifolds are nonlinear and possibly code for multiple unknown variables, it is challenging to extract robust and falsifiable information about their relationships. We introduce a framework, called the method of analogous cycles, for matching topological features of neural manifolds using only observed dissimilarity matrices within and between neural populations. We demonstrate via analysis of simulations and in vivo experimental data that this method can be used to correctly identify multiple shared circular coordinate systems across both stimuli and inferred neural manifolds. Conversely, the method rejects matching features that are not intrinsic to one of the systems. Further, as this method is deterministic and does not rely on dimensionality reduction or optimization methods, it is amenable to direct mathematical investigation and interpretation in terms of the underlying neural activity. We thus propose the method of analogous cycles as a suitable foundation for a theory of cross-population analysis via neural manifolds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Metastability of stratified magnetohydrostatic equilibria and their relaxation

Motivated by explosive releases of energy in fusion, space and astrophysical plasmas, we consider the nonlinear stability of stratified magnetohydrodynamic equilibria against two-dimensional interchanges of straight magnetic-flux tubes. We demonstrate that, even within this restricted class of dynamics, the linear stability of an equilibrium does not guarantee its nonlinear stability: equilibria can be metastable. We show that the minimum-energy state accessible to a metastable equilibrium under non-diffusive two-dimensional dynamics can be found by solving a combinatorial optimisation problem. These minimum-energy states are, to good approximation, the final states reached by our simulations of destabilised metastable equilibria for which turbulent mixing is suppressed by viscosity. To predict the result of fully turbulent relaxation, we construct a statistical mechanical theory based on the maximisation of Boltzmann's mixing entropy. This theory is analogous to the Lynden-Bell statistical mechanics of collisionless stellar systems and plasma, and to the Robert–Sommeria–Miller theory of two-dimensional vortex turbulence. Our theory reproduces well the results of our numerical simulations for sufficiently large perturbations to the metastable equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

The AGORA High-Resolution Galaxy Simulations Comparison Project

Context. Satellite galaxies experience multiple physical processes when interacting with their host halos, often leading to the quenching of star formation. In the Local Group, satellite quenching has been shown to be highly efficient, affecting nearly all satellites except the most massive ones. While recent surveys study Milky Way-analogs to assess how representative our Local Group is, the dominant physical mechanisms behind satellite quenching in Milky Way-mass halos remain under debate. Aims. We analyze satellite quenching within the same Milky Way-mass halo simulated using various widely used astrophysical codes, each using different hydrodynamic methods and implementing different supernovae feedback recipes. The goal is to determine whether quenched fractions, quenching timescales, and the dominant quenching mechanisms are consistent across codes or if they show sensitivity to the specific hydrodynamic method and supernovae feedback physics employed. Methods. We used a subset of high-resolution cosmological zoom-in simulations of a Milky Way-mass halo from the multiple-code AGORA CosmoRun suite. Our analysis focuses on comparing satellite quenching across the different models and against observational data. We also analyzed the dominant mechanisms driving satellite quenching in each model. Results. We find that the quenched fraction is consistent with the latest SAGA Survey results within its 1σ host-to-host scatter across all the models. Regarding quenching timescales, all the models reproduce the trend observed in the ELVES survey, Local Group observations, and previous simulations: The less massive the satellite, the shorter its quenching timescale. All of our models converge on the dominant quenching mechanisms: Strangulation halts cold gas accretion in all satellites, while ram pressure stripping is the predominant mechanism for gas removal, and it is particularly effective in satellites with M * <10 8 M ⊙ . Nevertheless, the efficiency of the stripping mechanisms differs among the codes, showing a strong sensitivity to the different supernovae feedback implementations and/or hydrodynamic methods employed.

Local Group↗
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↗