SEARCH · Engineering Papers

Results for “constrained dynamics”

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.

SourceResearch connectionFrom yearThrough year

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

At least 757 records · Page 42

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Dynamic Decarbonization through Autonomous Physics-Centric Deep Learning and Optimization of Building Operations (Abstract only)

This project directly addresses the primary goal of Area of Interest 2 in the CRADA call: to advance optimization-based integrated energy management systems in commercial and residential buildings. Pacific Northwest National Laboratory (PNNL) and its industry partner PassiveLogic aim to accomplish this by reaching three key objectives. First, to ensure a broad impact in the building controls industry, PNNL will extend its open-source library for predictive control synthesis by augmenting its capabilities with data-driven self-learning of building models and auto-calibration of predictive controllers. The effort will focus on building use cases selected in collaboration with PassiveLogic. The team will specifically address the development of methods for data-driven adaptation of building models, investigation of model architectures that best address specific building types, and automated synthesis of differentiable predictive controllers that optimize diverse objectives. Second, PNNL will collaborate with PassiveLogic to integrate the aforementioned methods with PasiveLogic’s advanced controls platform. The collaborative integration effort will inform the developments under the first objective by providing specific data on the attainable performance of model learning on resource-constrained edge computing platforms. This software integration effort will increase the technical maturity of the developed libraries by exploring the use of software integration tools and methods. Third, PNNL and PassiveLogic will work to improve the technology readiness of the developed predictive controllers by testing their performance in relevant test environments, such as high-fidelity simulation, hardware in the loop, and actual test buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Unsteady aerodynamic loads on pitching aerofoils represented by Gaussian body force distributions

The actuator line model (ALM) is an approach commonly used to represent lifting and dragging devices like wings and blades in large-eddy simulations (LES). The crux of the ALM is the projection of the actuator point forces onto the LES grid by means of a Gaussian regularisation kernel. The minimum width of the kernel is constrained by the grid size; however, for most practical applications like LES of wind turbines, this value is an order of magnitude larger than the optimal value that maximises accuracy. This discrepancy motivated the development of corrections for the actuator line, which, however, neglect the effect of unsteady spanwise shed vorticity. In this work we develop a model for the impact of spanwise shed vorticity on the unsteady loading of an aerofoil modelled as a Gaussian body force distribution, where the model is applicable within the regime of unsteady attached flow. The model solution is derived both in the time and frequency domain and features an explicit dependence on the Gaussian kernel width. We verify the model with ALM-LES for both pitch steps and periodic pitching. The model solution is compared with Theodorsen theory and validated with both computational fluid dynamics using body fitted grids and experiment. It is concluded that the optimal kernel width for unsteady aerodynamics is approximately 40 % of the chord. The ALM is able to predict the magnitude of the unsteady loading up to a reduced frequency of 𝑘 ≈ 0.2.

17 WIND ENERGY↗

DOE OSTI2025

Seismic Tremors From Sea‐Landfast Ice Interactions Near Utqiaġvik, Alaska

The mechanical state of Arctic landfast sea ice remains poorly constrained due to limited observations. This study investigates interactions between drifting sea ice and the coastal landfast ice near Utqiaġvik, Alaska by integrating data from broadband seismometer, Distributed Acoustic Sensing, and marine radar. We find that decreases in sea ice velocity, marking transitions from drift to compressive contact, coincide with increased seismic energy. Tremor characteristics vary seasonally with ice conditions. In January, dense ice packs produced sustained harmonic tremors with gliding and U-shaped spectral features, consistent with repetitive stick-slip motion at the ice–ice or ice–ground interface under velocity-weakening friction. In April, smaller fragmented floes generated short-lived, chaotic tremors linked to brittle failure and spatially dispersed impacts. These findings demonstrate that seismic tremors encode the mechanical properties of interacting ice, offering a new tool to distinguish ice regimes and monitor evolving Arctic coastal dynamics under climate change.

58 GEOSCIENCES↗

DOE OSTI2020

Cosmological constraints from higher redshift gamma-ray burst, H ii starburst galaxy, and quasar (and other) data

ABSTRACT We use higher redshift gamma-ray burst (GRB), H ii starburst galaxy (H iiG), and quasar angular size (QSO-AS) measurements to constrain six spatially flat and non-flat cosmological models. These three sets of cosmological constraints are mutually consistent. Cosmological constraints from a joint analysis of these data sets are largely consistent with currently accelerating cosmological expansion and with cosmological constraints derived from a combined analysis of Hubble parameter (H(z)) and baryon acoustic oscillation (BAO, with Planck-determined baryonic matter density) measurements. A joint analysis of the H(z) + BAO + QSO-AS + H iiG + GRB data provides fairly model-independent determinations of the non-relativistic matter density parameter $\Omega _{\rm m_0}=0.313\pm 0.013$ and the Hubble constant $H_0=69.3\pm 1.2\, \rm {km \, s^{-1} \, Mpc^{-1}}$. These data are consistent with the dark energy being a cosmological constant and with spatial hypersurfaces being flat, but they do not rule out mild dark energy dynamics or a little spatial curvature. We also investigate the effect of including quasar flux measurements in the mix and find no novel conclusions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

KiDS-1000 cosmology: Combined second- and third-order shear statistics

Aims.In this work, we perform the first cosmological parameter analysis of the fourth release of Kilo Degree Survey (KiDS-1000) data with second- and third-order shear statistics. This paper builds on a series of studies aimed at describing the roadmap to third-order shear statistics. Methods.We derived and tested a combined model of the second-order shear statistic, namely, the COSEBIs and the third-order aperture mass statistics 〈ℳ ap 3 〉 in a tomographic set-up. We validated our pipeline withN-body mock simulations of the KiDS-1000 data release. To model the second- and third-order statistics, we used the latest version of HMCODE2020 for the power spectrum and BIHALOFITfor the bispectrum. Furthermore, we used an analytic description to model intrinsic alignments and hydro-dynamical simulations to model the effect of baryonic feedback processes. Lastly, we decreased the dimension of the data vector significantly by considering only equal smoothing radii for the 〈ℳ ap 3 〉 part of the data vector. This makes it possible to carry out a data analysis of the KiDS-1000 data release using a combined analysis of COSEBIs and third-order shear statistics. Results.We first validated the accuracy of our modelling by analysing a noise-free mock data vector, assuming the KiDS-1000 error budget, finding a shift in the maximum of the posterior distribution of the matter density parameter, ΔΩ m < 0.02 σ Ω m , and of the structure growth parameter, ΔS 8 < 0.05 σ S 8 . Lastly, we performed the first KiDS-1000 cosmological analysis using a combined analysis of second- and third-order shear statistics, where we constrained Ω m = 0.248 −0.055 +0.062 andS 8 = σ 8 √(Ω m /0.3 )= 0.772 ± 0.022. The geometric average on the errors of Ω m andS 8 of the combined statistics decreases, compared to the second-order statistic, by a factor of 2.2.

Astronomy & Astrophysics↗

DOE OSTI2021

Standardizing reverberation-measured Mg II time-lag quasars, by using the radius–luminosity relation, and constraining cosmological model parameters

ABSTRACT We use 78 reverberation-measured Mg II time-lag quasars (QSOs) in the redshift range 0.0033 ≤ z ≤ 1.89 to constrain cosmological parameters in six different cosmological models. The basis of our method is the use of the radius–luminosity or R−L relation to standardize these 78 Mg II QSOs. In each cosmological model, we simultaneously determine R−L relation and cosmological model parameters, thus avoiding the circularity problem. We find that the R−L relation parameter values are independent of the cosmological model used in the analysis, thus, establishing that current Mg II QSOs are standardizable candles. Cosmological constraints obtained using these QSOs are significantly weaker than, but consistent with, those obtained from a joint analysis of baryon acoustic oscillation (BAO) observations and Hubble parameter [H(z)] measurements. So, we also analyse these QSOs in conjunction with the BAO + H(z) data and find cosmological constraints consistent with the standard spatially flat ΛCDM model as well as with mild dark energy dynamics and a little spatial curvature. A larger sample of higher quality reverberation-measured QSOs should have a smaller intrinsic dispersion and so should provide tighter constraints on cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Classical symmetries and the Quantum Approximate Optimization Algorithm

Here, we study the relationship between the Quantum Approximate Optimization Algorithm (QAOA) and the underlying symmetries of the objective function to be optimized. Our approach formalizes the connection between quantum symmetry properties of the QAOA dynamics and the group of classical symmetries of the objective function. The connection is general and includes but is not limited to problems defined on graphs. We show a series of results exploring the connection and highlight examples of hard problem classes where a nontrivial symmetry subgroup can be obtained efficiently. In particular, we show how classical objective function symmetries lead to invariant measurement outcome probabilities across states connected by such symmetries, independent of the choice of algorithm parameters or number of layers. To illustrate the power of the developed connection, we apply machine learning techniques toward predicting QAOA performance based on symmetry considerations. We provide numerical evidence that a small set of graph symmetry properties suffices to predict the minimum QAOA depth required to achieve a target approximation ratio on the MaxCut problem, in a practically important setting where QAOA parameter schedules are constrained to be linear and hence easier to optimize.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

kynema-fmb [SWR-23-07]

Kynema-FMB (FKA: Kynema) is an open-source performance portable flexible multibody (FMB) dynamics solver designed for time-domain simulations. While originally tailored for wind turbine structural dynamics, the formulation and implementation are those of a general flexible-multidbody dynamics solver that can readily be applied to a wide range of systems. Kynema was designed with a narrow focus, namely to provide a lightweight, fast, accurate FMD solver for coupling to computational-fluid-dynamics (CFD) codes, especially the CFD codes in the Kynema suite, for fluid-structure-interaction (FSI) simulations. Kynema-FMB is equipped to model systems that can be represented as a collection of beams and rigid bodies that are connected through constraints. Degrees of freedom are defined in the inertial/global frame of reference and include displacements and rotations (formally as rotation matrices, but stored as quaternions). The underlying formulation is built on a Lie-group time integrator designed for index-3 differential-algebraic equations, which is second-order accurate in time (Bruls et al., 2012). Beam models are based on geometrically exact beam theory and are discretized as high-order spectral finite elements similar to those in BeamDyn (Wang et al., 2017). The governing equations for a FMD system like a wind turbine constitute a highly nonlinear system of constrained partial-differential equations. Kynema-FMB uses analytical Jacobians in the nonlinear-system solves in each time step. Linear systems use sparse storage and several third-party sparse-linear-system solvers are enabled. Ill conditioning of linear systems is mitigated with preconditioning described in Bottasso et al, 2008. Kynema-FMB is integrated with a simple open-source controller (ROSCO). There is an application programming interface (API) for coupling to geometry-resolved CFD (like that in Sharma et al., 2023) and actuator-force CFD (like that in Kuhn et al., 2025). In the latter, for actuator-line models, Kynema-FMB includes an internal blade-element solver that depends on user-provided lookup tables for coefficients of lift and drag, i.e., aerodynamic polars. Kynema-FMB is written in C++ and leverages Kokkos and Kokkos-Kernels (KokkosEcosystem) as its performance portability layer enabling simulations on both CPU and GPU systems. The repository is equipped with extensive automated testing at the unit and regression/system levels. The following describes the high-level development objectives conceived for Kynema: *Kynema will follow modern software development best practices, including test-driven development (TDD), version control, hierarchical automated testing, and continuous integration (CI) for a robust development environment. *The core data structures are memory efficient and enable vectorization and parallelization at multiple levels. *Data structures are data-oriented to exploit methods for accelerated computing including high utilization of chip resources (e.g., single instruction multiple data (SIMD) instruction sets) and parallelization using GP-GPUs. *The computational algorithms incorporate robust open-source libraries for mathematical operations, resource allocation, and data management. *The API design considers multiple stakeholder needs and ensure integration with existing and future ecosystems for data science, machine learning, and AI. *Kynema-FMB is written in modern C++ and leverages Kokkos as its performance-portability library with inspiration from the kynema stack.

Sprague, MichaelA.↗

DOE OSTI2025

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Scattering Amplitudes and QFT Insight (Final Scientific Report)

The calculation of scattering amplitudes provides an invariant window into the physical dynamic content of relativistic quantum field theory. Yet with traditional methods, for empirically relevant theories, these calculations scale with a factorial complexity in external particles and precision. If we aspire to collapse the theoretical uncertainty obscuring new physics hidden at all scales from the microscopic probed at high energy colliders to the largest effective field theory in the universe governing the evolution of large scale structure, this complexity challenge necessitates new ideas and methods in calculation. Novel approaches like the color-kinematics duality and the associated double-copy construction have drastically simplified the situation, relating both gauge and gravity theory predictions to a much smaller kernel of invariant kinematic data. This project supporting research by the PI's Amplitudes and Insights group at Northwestern University looked to push insight deep into both the IR and the UV by establishing how novel structures must constrain the predictions of counterterms in both gauge and gravity theories, setting the groundwork to exploring the high energy behavior of particular gravity theories via constituent gauge-theory calculations, and confronting fundamental challenges at the interface between QFT amplitudes analysis and next generation gravitational wave science as well as well as inflationary and large scale structure cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Temporal, Spatial, and Temperature Controls on Organic Carbon Mineralization and Methanogenesis in Arctic High-Centered Polygon Soils

Warming temperatures in continuous permafrost zones of the Arctic will alter both hydrological and geochemical soil conditions, which are strongly linked with heterotrophic microbial carbon (C) cycling. Heterogeneous permafrost landscapes are often dominated by polygonal features formed by expanding ice wedges: water accumulates in low centered polygons (LCPs), and water drains outward to surrounding troughs in high centered polygons (HCPs). These geospatial differences in hydrology cause gradients in biogeochemistry, soil C storage potential, and thermal properties. Presently, data quantifying carbon dioxide (CO 2 ) and methane (CH 4 ) release from HCP soils are needed to support modeling and evaluation of warming-induced CO 2 and CH 4 fluxes from tundra soils. This study quantifies the distribution of microbial CO 2 and CH 4 release in HCPs over a range of temperatures and draws comparisons to previous LCP studies. Arctic tundra soils were initially characterized for geochemical and hydraulic properties. Laboratory incubations at −2, +4, and +8°C were used to quantify temporal trends in CO 2 and CH 4 production from homogenized active layer organic and mineral soils in HCP centers and troughs, and methanogen abundance was estimated from mcrA gene measurements. Results showed that soil water availability, organic C, and redox conditions influence temporal dynamics and magnitude of gas production from HCP active layer soils during warming. At early incubation times (2–9 days), higher CO 2 emissions were observed from HCP trough soils than from HCP center soils, but increased CO 2 production occurred in center soils at later times (>20 days). HCP center soils did not support methanogenesis, but CH 4 -producing trough soils did indicate methanogen presence. Consistent with previous LCP studies, HCP organic soils showed increased CO 2 and CH 4 production with elevated water content, but HCP trough mineral soils produced more CH 4 than LCP mineral soils. HCP mineral soils also released substantial CO 2 but did not show a strong trend in CO 2 and CH 4 release with water content. Knowledge of temporal and spatial variability in microbial C mineralization rates of Arctic soils in response to warming are key to constraining uncertainties in predictive climate models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Design and performance of parallel-channel nanocryotrons in magnetic fields

We introduce a design modification to conventional geometry of the cryogenic three-terminal switch, the nanocryotron (nTron). The conventional geometry of nTrons is modified by including parallel current-carrying channels, an approach aimed at enhancing the device's performance in magnetic field environments. The common challenge in nTron technology is to maintain efficient operation under varying magnetic field conditions. Here, we show that the adaptation of parallel channel configurations leads to an enhanced gate signal sensitivity, an increase in operational gain, and a reduction in the impact of superconducting vortices on nTron operation within magnetic fields up to 1 T. Contrary to traditional designs that are constrained by their effective channel width, the parallel nanowire channels permits larger nTron cross sections, further bolstering the device's magnetic field resilience while improving electro-thermal recovery times due to reduced local inductance. This advancement in nTron design not only augments its functionality in magnetic fields but also broadens its applicability in technological environments, offering a simple design alternative to existing nTron devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Low-cost, constrained-motion dynamometer for milling force measurement

This paper describes the design and testing of a low-cost dynamometer for milling force measurement. The monolithic design is based on constrained-motion/flexure-based kinematics, where force is inferred from displacement measured using a low-cost optical interrupter (i.e., a knife edge that partially interrupts the beam in an emitter-detector pair). The time-dependent displacement of the dynamometer’s moving platform caused by the milling force is converted to the frequency domain, multiplied by the inverse of the single degree of freedom frequency response, and converted back to the time domain to obtain the time dependent cutting force. Lastly, comparisons with commercially available, piezoelectric-based force measurement are provided.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Quantum fluctuations drive nonmonotonic correlations in a qubit lattice

Abstract Fluctuations may induce the degradation of order by overcoming ordering interactions, consequently leading to an increase of entropy. This is particularly evident in magnetic systems characterized by nontrivial, constrained disorder, where thermal or quantum fluctuations can yield counterintuitive forms of ordering. Using the proven efficiency of quantum annealers as programmable spin system simulators, we present a study based on entropy postulates and experiments on a platform of programmable superconducting qubits to show that a low level of uncertainty can promote ordering in a system impacted by both thermal and quantum fluctuations. A set of experiments is proposed on a lattice of interacting qubits arranged in a triangular geometry with precisely controlled disorder, effective temperature, and quantum fluctuations. Our results demonstrate the creation of ordered ferrimagnetic and layered anisotropic disordered phases, displaying characteristics akin to the elegant order-by-disorder phenomenon. Extensive experimental evidence is provided for the role of quantum fluctuations in lowering the total energy of the system by increasing entropy and defect clustering. Our thorough and comprehensive application of an intentionally introduced noise on a quantum platform provides insight into the dynamics of defects and fluctuations in quantum devices, which may help to reduce the cost associated with quantum processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Beyond $\rho ^{2/3}$ scaling: microscopic origins and multimessengers of high-density nuclear symmetry energy

The nature and Equation of State (EOS) of dense neutron-rich matter are still very poorly known, while they have broad impacts on many interesting issues in both astrophysics and nuclear physics. In particular, the nuclear symmetry energy $E_{\textrm{sym}}(\rho )$ encoding the cost to make nuclear matter more neutron-rich has been the most uncertain component of the EOS of dense neutron-rich nucleonic matter. It significantly affects the radii, tidal deformations, cooling rates, and frequencies of various oscillation modes of isolated neutron stars as well as the strain amplitude and frequencies of gravitational waves from their mergers, besides its many effects on the structures of nuclei as well as the dynamics and observables of their collisions. Siemens (1970s) observed that $E_{\textrm{sym}}(\rho )$ scales as $(\rho /\rho _0)^{2/3}$ near the saturation density $\rho _0$ of nuclear matter, since both the kinetic part and the potential contribution (quadratic in momentum) exhibit this dependence. The scaling holds if: (1) the nucleon isoscalar potential is quadratic in momentum, and (2) the isovector interaction is weakly density-dependent. After examining many empirical evidences and understanding theoretical findings in the literature, we conclude that: (1) Siemens’ $\rho ^{2/3}$ scaling is robust and serves as a valuable benchmark for both nuclear theories and experiments up to $2\rho _0$ but breaks down at higher densities, (2) Experimental and theoretical findings about $E_{\textrm{sym}}(\rho )$ up to $2\rho _0$ are broadly consistent, but uncertainties remain large for its curvature $K_{\textrm{sym}}(\rho )$ and higher-order parameters, (3) Above $2\rho _0$ , uncertainties grow due to poorly constrained spin-isospin-dependent tensor and three-body forces as well as the resulting nucleon short-range correlations. Looking forward, combining signals from both observations of neutron stars and terrestrial heavy-ion reaction experiments is the most promising path to finally constraining the high-density $E_{\textrm{sym}}(\rho )$ and the EOS of supradense neutron-rich matter. Multiple examples of community efforts to further constrain the high-density $E_{\textrm{sym}}(\rho )$ using both real and mocked data of present and future high-precision observations of neutron stars, as well as heavy-ion collisions involving high-energy rare isotopes, are briefly reviewed.

Li, Bao-An [East Texas A & M Univ., Commerce, TX (↗

DOE OSTI2024

Impact of mid- Z gas fill on dynamics and performance of shock-driven implosions at the OMEGA laser

Shock-driven implosions with 100% deuterium (D 2 ) gas fill compared to implosions with 50:50 nitrogen-deuterium (N 2 ⁢D 2 ) gas fill have been performed at the OMEGA laser facility to test the impact of the added mid-Ζ fill gas on implosion performance. Ion temperature (Τ ion ) as inferred from the width of measured DD-neutron spectra is seen to be 34%±6% higher for the N 2⁢ D 2 implosions than for the D 2 -only case, while the DD-neutron yield from the D 2 -only implosion is 7.2±0.5 times higher than from the N 2⁢ D 2 gas fill. The T ion enhancement for N 2 ⁢D 2 is observed in spite of the higher Z, which might be expected to lead to higher radiative loss, and higher shock strength for the D 2 -only versus N 2 ⁢D 2 implosions due to lower mass, and is understood in terms of increased shock heating of N compared to D, heat transfer from N to D prior to burn, and limited amount of ion-electron-equilibration-mediated additional radiative loss due to the added higher-Z material. Further, this picture is supported by interspecies equilibration timescales for these implosions, constrained by experimental observables. The one-dimensional (1D) kinetic Vlasov-Fokker-Planck code ifp and the radiation hydrodynamic simulation codes hyades (1D) and xrage [1D, two-dimensional (2D)] are brought to bear to understand the observed yield ratio. Comparing measurements and simulations, the yield loss in the N 2 ⁢D 2 implosions relative to the pure D 2 -fill implosion is determined to result from the reduced amount of D 2 in the fill (fourfold effect on yield) combined with a lower fraction of the D 2 fuel being hot enough to burn in the N 2 ⁢D 2 case. The experimental yield and T ion ratio observations are relatively well matched by the kinetic simulations, which suggest interspecies diffusion is responsible for the lower fraction of hot D 2 in the N 2 ⁢D 2 relative to the D 2 -only case. The simulated absolute yields are higher than measured; a comparison of 1D versus 2D XRAGE simulations suggest that this can be explained by dimensional effects. The hydrodynamic simulations suggest that radiative losses primarily impact the implosion edges, with ion-electron equilibration times being too long in the implosion cores. The observations of increased T ion and limited additional yield loss (on top of the fourfold expected from the difference in D content) for the N 2 ⁢D 2 versus D 2 -only fill suggest it is feasible to develop the platform for studying CNO-cycle-relevant nuclear reactions in a plasma environment.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Assessing the Behavior of Moderately Volatile Elements on the Moon in Order to Constrain Processes of Magmatic Evolution and Planetary Accretion

Heterogeneous isotopic compositions of Zn and Ga in lunar basalts and highlands rocks indicate that secondary processing affected the stable isotopic composition of major lunar reservoirs. It follows that these fractionating processes must be identified and characterized in order to make robust estimates for the isotopic composition of the mare basalt source regions or the bulk silicate Moon (BSM). Contrary to previous assertions (e.g., Kato & Moynier, 2017), MVEs such as Zn and Ga do not behave similarly on the Moon, in line with differences in their chemical behavior and volatility. There is clear evidence that impact reworking fractionates zinc isotopes but, in addition, zinc isotopes are also highly sensitive to the formation of Ti-bearing oxides such as ilmenite. In contrast, gallium is far less susceptible to volatile reworking, but its isotopic composition is fractionated during incorporation into plagioclase (Wimpenny et al., 2022; Render et al., 2023). Based on these findings we conclude that current isotopic compositions of Zn and Ga in lunar rocks, such as those measured for the mare basalt suite, are unlikely to be representative of the bulk Moon when it accreted. As such, estimates for the MVE isotopic composition of the BSM derived from mare basalts may not be accurate, which may have implications for the incorporation of these data into dynamical models of the Moon’s formation. In the following, we discuss the main findings from this project in more detail, focusing on the behaviour of zinc and gallium isotopic systematics in lunar rocks and the processes that control their isotopic fractionation on the Moon.

58 GEOSCIENCES↗

DOE OSTI2023

What do far-infrared spectra of solitary water in “water-in-solvent” systems reveal about water’s solvation and dynamics?

Classical molecular dynamics simulations of water in ionic and dipolar solvents were used to interpret the far-infrared (FIR) rotation/libration spectra of “solitary water” in terms of water’s rotational dynamics and interactions with solvents. Seven solvents represented by nonpolarizable all-atom force fields and a series of idealized variable-charge solvents were used to span the range of solvent polarities (hydrogen bonding) studied experimentally. Simulated spectra capture the solvent dependence observed, as well as the relationship between the frequencies of water libration (νL) and OH stretching bands (νOH). In more strongly interacting solvents, simulated νL are ∼20% higher than those of experiment. In all solvents, the simulated spectra are composites of rotational motions about the two axes perpendicular to water’s dipole moment, and the different frequencies of these two motions are responsible for the breadth of the libration band and the bimodal shape observed in halide ionic liquids. Simulations overestimate the separation of these two components in most solvents. The character of water rotational motions changes markedly with solvent polarity, from quasi-free rotation in nonpolar and weakly polar solvents to highly constrained libration in strongly hydrogen bonding environments. The changeover to librational motions dominating the spectrum occurs between solvents such as benzene (νL ∼ 250 cm−1) and acetonitrile (νL ∼ 400 cm−1). For solvents in the latter category, the mean frequency of the experimental FIR band provides a direct measure of mean-squared torques and, therefore, force constants associated with interactions constraining water’s librational motion.

Chemistry↗