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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities, we analyze over 250 configurations of an acetone solute molecule in five solvents of variable polarity. We find that electric field calculations are highly sensitive to the choice of charge partitioning method. Even among real-space charge schemes, acetone Stark tuning rates differ by up to a factor of 2. Benchmarking computed solvent dipole moments against experimental bulk values, we conclude that the CM5, ADCH, and Hirshfeld-I charge schemes most reliably capture solvent electrostatics and therefore provide a more faithful foundation for computing electric fields. When constructed from these real-space charges, electric fields are nearly insensitive to basis set size and monotonically increase in magnitude with higher Fock exchange. We also demonstrate efficient convergence of QM electrostatics when more distant molecules are represented solely by MM point charges, reducing computational overhead. Leveraging these findings, we demonstrate the use of pyEF to deduce environmental effects on a transition metal complex from a Ga 4 L 6 12– nanocage and quantify the dominant role of organic linkers in orchestrating electrostatic preorganization.

electric fields↗
DOE OSTI2023

Response of Extreme Rainfall to Atmospheric Warming and Wetting: Implications for Hydrologic Designs Under a Changing Climate

Understanding the processes of rainfall extremes and their response to anthropogenic climate change is pivotal for improved adaptation of unprecedented flood hazards around the world. Here we take the record-breaking 20 July 2021 storm over central China as an example. We investigate the response of this particular storm to atmospheric warming (i.e., increase in air temperature) and wetting (i.e., increase in atmospheric moisture content) based on a series of convection-permitting model simulations. Our results show non-monotonic changes of the space-time rainfall variability to either increased temperature or atmospheric moisture content. The most extreme rain rate is produced when relative humidity is increased by 20~40 % or temperature is increased by less than 2°C. The non-monotonic rainfall response is more clearly revealed at fine spatial (100-1000 km 2 ) and temporal scales (less than 6 hours) rather than over the entire domain (~10 4 km 2 ) and aggregated over the storm duration (around two days). This is mainly attributable to the distinct feedbacks from atmospheric dynamics (i.e., moisture convergence and interaction with regional topography) rather than regulated by thermodynamic changes alone. Furthermore, atmospheric warming poses notable changes in the vertical structure of storm cells, contributing to reduced areal reduction factors at small spatial scales and short durations, while atmospheric wetting additionally modifies storm evolution properties. Our modeling analyses challenge the existing practices for hydrologic designs under a changing climate, highlighting particular vulnerability for cities or small basins to short-duration rainfall extremes and the resultant flash flood hazards.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Phase-field model of freeze casting

Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we present a detailed derivation and analysis of a quantitative phase-field model for simulating this nonequilibrium process. The phase-field model extends the thin-interface formulation of dilute binary alloy solidification with antitrapping to incorporate the highly anisotropic energetic and kinetic properties of the partially faceted ice-water interface. This interface is faceted in the basal plane normal to the ⟨0001⟩ directions and atomically rough in other directions within the basal plane. On the basal plane, the model reproduces a linear or nonlinear relationship between the interface growth rate and the kinetic undercooling that can be linked to experimental measurements. In both cases, spontaneous parity breaking of the solidification front is observed when the preferred growth direction is aligned with the temperature gradient. This phenomenon leads to the formation of partially faceted ice lamellae that drift laterally in one of the ⟨0001⟩ directions. Here, we demonstrate that the drifting velocity of the ice lamellae is controlled by the kinetics on the basal plane and converges as the thickness of the diffuse solid-liquid interface decreases. Furthermore, we examine the effect of the form of the kinetic anisotropy, which is chosen here such that the inverse of the kinetic coefficient varies linearly from a finite value in the ⟨0001⟩ directions to zero in all other directions within the basal plane, consistent with the assumption that the interface grows in local thermodynamic equilibrium in this plane. Our results indicate that the drifting velocity of ice lamellae is not affected by the slope of this linear relation, and the radius and undercooling at the tip of an ice lamella converge at relatively small slope values. Consequently, the phase-field simulations remain quantitative with computationally tractable choices of both the interface thickness and the slope assumed in the form of the kinetic anisotropy.

Materials science↗
DOE OSTI2020

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗
DOE OSTI2022

Differences in Tropical Rainfall in Aquaplanet Simulations With Resolved or Parameterized Deep Convection

Abstract This study investigates the effects of resolved deep convection on tropical rainfall and its multi‐scale variability. A series of aquaplanet simulations are analyzed using the Model for Prediction Across Scales‐Atmosphere with horizontal cell spacings from 120 to 3 km. The 3‐km experiment uses a novel configuration with 3‐km cell spacing between 20°S and 20°N and 15‐km cell spacing poleward of 30°N/S. A comparison of those experiments shows that resolved deep convection yields a narrower, stronger, and more equatorward intertropical convergence zone, which is supported by stronger nonlinear horizontal momentum advection in the boundary layer. There is also twice as much tropical rainfall variance in the experiment with resolved deep convection than in the experiments with parameterized convection. All experiments show comparable precipitation variance associated with Kelvin waves; however, the experiment with resolved deep convection shows higher precipitation variance associated with westward propagating systems. Resolved deep convection also yields at least two orders of magnitude more frequent heavy rainfall rates (>2 mm hr −1 ) than the experiments with parameterized convection. A comparison of organized precipitation systems demonstrates that tropical convection organizes into linear systems that are associated with stronger and deeper cold pools and upgradient convective momentum fluxes when convection is resolved. In contrast, parameterized convection results in more circular systems, weaker cold pools, and downgradient convective momentum fluxes. These results suggest that simulations with parameterized convection are missing an important feedback loop between the mean state, convective organization, and meridional gradients of moisture and momentum.

Rios‐Berrios, Rosimar↗
DOE OSTI2021

Linking Deep and Shallow Convective Mass Fluxes via an Assumed Entrainment Distribution in CAM5‐CLUBB: Parameterization and Simulated Precipitation Variability

Abstract We modify the Zhang‐McFarlane (ZM) deep convection scheme in the Community Atmosphere Model version 5 to couple it with a unified parameterization for boundary‐layer turbulence and shallow convection, that is, Cloud Layers Unified by Binormals (CLUBB). By assuming a lognormal distribution of entrainment rate across the entire moist convective regimes, we link mass fluxes between shallow and deep convection, which are partitioned by the entrainment rate of the shallowest deep convective plume. Hence, a new deep convective closure is established which is coupled to the sub‐grid vertical motion variability in CLUBB. The convection feedback (or memory) effects are also considered to decrease the entrainment spectrum width and enhance the vertical velocity variability that further affect deep convection. Results show that the revised scheme improves the precipitation simulations in terms of the mean state and variability at various timescales, such as the alleviated double‐intertropical convergence zone and more realistic simulations of the seasonal variation of monsoon precipitation over East Asia, Madden‐Julian Oscillation, and precipitation diurnal phase propagations downstream of large terrains. The improvements are still seen in many aspects such as the mean‐state precipitation when turning off the convection feedback impacts in the revised scheme, emphasizing the benefits of using the modified mass‐flux closure. However, the convection feedbacks have considerable effects on the precipitation diurnal cycle simulations over regions with late‐afternoon precipitation peaks. Overall, the revised scheme provides a unified treatment for sub‐grid vertical motions across regimes of boundary‐layer turbulence, shallow convection, and deep convection, leading to better‐simulated precipitation at various timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

California-Kepler Survey. IX. Revisiting the Minimum-mass Extrasolar Nebula with Precise Stellar Parameters

We investigate a possible correlation between the solid surface density Σ of the minimum-mass extrasolar nebula (MMEN) and the host star mass M {sub ⋆} and metallicity [Fe/H]. Leveraging on the precise host star properties from the California-Kepler Survey (CKS), we found that Σ=50{sub −20}{sup +33} g cm{sup −2} (a/1 au){sup −1.75±0.07} (M {sub ⋆}/M {sub ⊙}){sup 1.04±0.22} 10{sup 0.22±0.05[Fe/H]} for Kepler-like systems (1–4R {sub ⊕}; a < 1 au). The strong M {sub ⋆} dependence is reminiscent of previous dust continuum results that the solid disk mass scales with M {sub ⋆}. The weaker [Fe/H] dependence shows that sub-Neptune planets, unlike giant planets, form readily in lower metallicity environment. The innermost region (a < 0.1 au) of an MMEN maintains a smooth profile despite a steep decline of planet occurrence rate: a result that favors the truncation of disks by corotating magnetospheres with a range of rotation periods, rather than the sublimation of dust. The Σ of Kepler multitransiting systems shows a much stronger correlation with M {sub ⋆} and [Fe/H] than singles. This suggests that the dynamically hot evolution that produced single systems also partially removed the memory of formation in disks. Radial-velocity planets yielded a MMEN very similar to CKS planets; transit-timing-variation planets’ postulated convergent migration history is supported by their poorly constrained MMEN. We found that lower mass stars have a higher efficiency of forming/retaining planets: for Sun-like stars, about 20% of the solid mass within ∼1 au are converted/preserved as sub-Neptunes, compared to 70% for late-K to early-M stars. This may be due to the lower binary fraction, lower giant-planet occurrence, or the longer disk lifetime of lower mass stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

IGA-MPM: The Isogeometric Material Point Method

In this work, we propose the use of Isogeometric Analysis (IGA) within the context of the Material Point Method (MPM), and refer to the approach as IGA-MPM. We use the idea of IGA, and its instantiation based on Non-Uniform Rational B-Splines (NURBS), to build higher-order accurate and smooth approximation for MPM. Higher-order smoothness yields a continuous representation of the strain rate, and, as a result, prevents jumps in the stress and other history variables as the material points cross the element boundaries. Furthermore, NURBS can exactly represent all conic sections and the corresponding symmetries in the solution, which may be important in some applications. Several numerical examples of increasing complexity are presented, and show the ability of IGA-MPM to eliminate the well known cell-crossing instability of the conventional MPM. In addition, the examples presented demonstrate improved accuracy, convergence, and symmetry preservation of IGA-MPM compared to the conventional MPM, both for rectilinear and curved geometries.

42 ENGINEERING↗
DOE OSTI2024

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

Chemical transformations on catalyst surfaces occur through series and parallel reaction pathways. These complex networks and their behavior can be most simply evaluated through a three-species surface reaction loop (A* to B* to C* to A*) that is internal to the overall chemical reaction. Application of an oscillating dynamic catalyst to this reactive loop has been shown to exhibit one of three types of behavior: (1) a positive net flux of molecules about the loop in the clockwise direction, (2) a negative net flux of molecules about the loop in the counterclockwise direction, or (3) negligible flux of molecules about the loop at the limit cycle of reaction. Three-species surface loops were simulated with microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more catalyst surface energy states. Selected input parameters for the simulations spanned an 11-dimensional parameter space using 127 688 different parameter combinations. Their converged limit cycle solutions were analyzed for their loop turnover frequencies, the majority of which were found to be approximately zero. Classification and regression machine learning models were trained to predict the sign and magnitude of the loop turnover frequency and successfully performed above accessible baselines. Notably, the classification models exhibited a baseline weighted F1 score of 0.49, whereas trained models achieved weighted F1 scores of 0.94 and 0.96 when trained on the parameters used to define the simulations and derived rate constants, respectively. The trained models successfully predicted catalytic loop behavior, and interpretation of these models revealed all input parameters to be important for the prediction and performance of each model.

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

Sensitivity of Simulations of Double-detonation Type Ia Supernovae to Integration Methodology

Abstract We study the coupling of hydrodynamics and reactions in simulations of the double-detonation model for Type Ia supernovae. When assessing the convergence of simulations, the focus is usually on spatial resolution; however, the method of coupling the physics together as well as the tolerances used in integrating a reaction network also play an important role. In this paper, we explore how the choices made in both coupling and integrating the reaction portion of a simulation (operator/Strang splitting versus the simplified spectral deferred corrections method we introduced previously) influences the accuracy, efficiency, and nucleosynthesis of simulations of double detonations. We find no need to limit reaction rates or reduce the simulation time step to the reaction timescale. The entire simulation methodology used here is GPU-accelerated and made freely available as part of the Castro simulation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Numerical Solution of the Steady-State Network Flow Equations for a Non-Ideal Gas

Herein we formulate a steady-state network flow problem for non-ideal gas that relates injection rates and nodal pressures in the network to flows in pipes. For this problem, we present and prove a theorem on uniqueness of generalized solution for a broad class of non-ideal pressure-density relations that satisfy a monotonicity property. Further, we develop a Newton-Raphson algorithm for numerical solution of the steady-state problem, which is made possible by a systematic non-dimensionalization of the equations. The developed algorithm has been extensively tested on benchmark instances and shown to converge robustly to a generalized solution. Previous results [1]-[4], indicate that the steady-state network flow equations for an ideal gas are difficult to solve by the Newton-Raphson method because of its extreme sensitivity to the initial guess. In contrast, we find that non-dimensionalization of the steady-state problem is key to robust convergence of the Newton-Raphson method. We identify criteria based on the uniqueness of solutions under which the existence of a non-physical generalized solution found by a non-linear solver implies non-existence of a physical solution, i.e., infeasibility of the problem. Finally, we compare pressure and flow solutions based on ideal and non-ideal equations of state to demonstrate the need to apply the latter in practice. The solver developed in this article is open-source and is made available for both the academic and research communities as well as the industry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Pantropical tropical tree xylem hydraulic functional traits, 1991 - 2013

This data package contains xylem hydraulic properties data, both newly extracted from publications plus tropics-specific data extracted from the "Xylem Functional Traits Database" (Choat et al., 2012; Gleason et al., 2016), which is available on TRY (www.try-db.org). Choat, B., Jansen, S., et al: Global convergence in the vulnerability of forests to drought, Nature, doi: 10.1038/nature11688, 2012. 2012. Gleason, S. M., Westoby, M., Jansen, S., Choat, B., et al.: Weak tradeoff between xylem safety and xylem-specific hydraulic efficiency across the world's woody plant species, New Phytologist, 209, 123-136, 2016. Measurements include xylem hydraulic conductivity per unit sapwood (Ks) and per unit leaf (Kl) area, water potential at 12%, 50%, and 88% loss of conductivity (P12, P50, and P88, respectively), leaf mass per area, wood density, and maximum rate of photosynthesis. Data span both natural tropical forests and plantations and rainfall gradients from deciduous dry tropical forests to everwet tropical forests, and come from countries all across the pantropics. Data is included in the attached zip file as three CSV files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The simulation of 3D hypervelocity spallation using a hydrocode PAGOSA with FLIP+MPM

n this work, a hydrocode PAGOSA with FLIP+MPM is presented and exercised to investigate the fracture in ductile material. The merit of PAGOSA with FLIP+MPM to solve the advection problem is first illustrated by a solid piston periodically moving in a sealed tube with air. Furthermore, the ability of PAGOSA with FLIP+MPM to capture the fracture in material is shown by a simple stretching fracture in ductile material. In both of two benchmark problems, the PAGOSA results and analytical solutions are also presented for comparison. Then PAGOSA with FLIP+MPM is used to model complex spall in ductile material, which is a challenging problem in engineering applications. The convergences of PAGOSA with FLIP+MPM—based on both the mesh size and the marker density—are investigated by monitoring free surface velocity. To further show the ability of PAGOSA with FLIP+MPM to predict fracture in ductile material, the numerical results are compared with the experimental results and other published numerical results. Moreover, the effect of the spall parameter in PAGOSA with FLIP+MPM on the numerical simulation is also analyzed by investigating the free surface velocity. Finally, the effects of the peak compressive stress, the tensile strain rate, and the loading rate on the spallation are further investigated. The numerical results show that PAGOSA with FLIP+MPM can improve PAGOSA's performance when applied to predicting fracture in ductile materials, and is robust enough to accurately predict spall fracture in ductile materials.

42 ENGINEERING↗
DOE OSTI2021

Implicit and coupled fluid plasma solver with adaptive Cartesian mesh and its applications to non-equilibrium gas discharges

In this work, we present a new fluid plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (nonlinear, implicit) scheme for non-equilibrium gas discharge plasma. The electrons and ions are described using drift-diffusion approximation coupled to Poisson equation for the electric field. The electron-energy transport equation is solved to account for electron thermal conductivity, Joule heating, and energy loss of electrons in collisions with neutral species. The rate of electron-induced ionization is a function of electron temperature and could also depend on electron density (important for plasma stratification). The ion and gas temperature are kept constant. The transport equations are discretized using a non-isothermal Scharfetter-Gummel scheme to resolve possible large temperature gradients in the sheaths. We demonstrate the new solver for simulations of direct current (DC) and radiofrequency (RF) discharges. The implicit treatment of the coupled equations allows using large time steps. The full-Newton method (FNM) enables fast nonlinear convergence at each time step, offering significantly improved simulation efficiency. We discuss the selection of time steps for solving different plasma problems. The new solver enables solving several problems we could not solve before with existing software: two- and three-dimensional structures of the entire DC discharges including cathode and anode regions, electric field reversals and double-layer formation, the normal cathode spot and an anode ring, moving striations in diffuse and constricted DC discharges, and standing striations in RF discharges. The developed FNM-ACM technique offers many benefits for tackling the disparity of gas discharge plasma systems' time scales and nonlinearity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

Abstract For the search for promising singlet fission candidates, the calculation of the effective electronic coupling, which is required to estimate the singlet fission rate between the initially excited state (S 0 S 1 ) and the multiexcitonic state ( 1 TT, two triplets on neighboring molecules, coupled into a singlet), should be sufficiently reliable and fast enough to explore the configuration space. We propose here to modify the calculation of the effective electronic coupling using a nonorthogonal configuration interaction approach by: (a) using only one set of orbitals, optimized for the triplet state of the molecules, to describe all molecular electronic states, and (b) only taking the leading configurations into consideration. Furthermore, we also studied the basis set convergence of the electronic coupling, and we found, by comparison to the complete basis set limit obtained using the cc‐pV n Z series of basis sets, that both the aug‐cc‐pVDZ and 6–311++G** basis sets are a good compromise between accuracy and computational feasibility. The proposed approach enables future work on larger clusters of molecules than dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding Precipitation Bias Sensitivities in E3SM-Multi-Scale Modeling Framework From a Dilution Framework

We investigate a set of Energy Exascale Earth System Model Multi-scale modeling framework (MMF) (E3SM-MMF) simulations that vary the dimensionality and momentum transport configurations of the embedded cloud-resolving models (CRMs), including unusually ambitious 3D configurations. Issues endemic to all MMF simulations include too much Intertropical Convergence Zone rainfall and too little over the Amazon. Systematic MMF improvements include more on-equatorial rainfall across the Warm Pool. Interesting sensitivities to the CRM domain are found in the regional time-mean precipitation pattern over the tropics. The 2D E3SM-MMF produces an unrealistically rainy region over the northwestern tropical Pacific; this is reduced in computationally ambitious 3D configurations that use 1,024 embedded CRM grid columns per host cell. Trajectory analysis indicates that these regional improvements are associated with desirably fewer tropical cyclones and less extreme precipitation rates. To understand why and how the representation of precipitation improved in 3D, we propose a framework that dilution is stronger in 3D. This viewpoint is supported by multiple indirect lines of evidence, including a delayed moisture-precipitation pickup, smaller precipitation efficiency, and amplified convective mass flux profiles and more high clouds. We also demonstrate that the effects of varying embedded CRM dimensionality and momentum transport on precipitation can be identified during the first few simulated days, providing an opportunity for rapid model tuning without high computational cost. Meanwhile the results imply that other less computationally intensive ways to enhance dilution within MMF CRMs may also be strategic tuning targets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Shedding far-ultraviolet light on the donor star and evolutionary state of the neutron-star LMXB Swift J1858.6−0814

ABSTRACT The evolution of accreting X-ray binary systems is closely coupled to the properties of their donor stars. Consequently, we can constrain the evolutionary track a system is by establishing the nature of its donor. Here, we present far-ultraviolet (far-UV) spectroscopy of the transient neutron-star low-mass X-ray binary J1858 in different accretion states (low-hard, high-hard, and soft). All of these spectra exhibit anomalous N v, C iv, Si iv, and He ii lines, suggesting that its donor star has undergone CNO processing. We also determine the donor’s effective temperature, Td ≃ 5700 K, and radius, Rd ≃ 1.7 R⊙, based on photometric observations obtained during quiescence. Lastly, we leverage the transient nature of the system to set an upper limit of $\dot{M}_{\rm acc} \lesssim 10^{-8.5}~{\rm M}_{\odot }~\mathrm{ yr}^{-1}$ on the present-day mass-transfer rate. Combining these with the orbital period of the system, Porb = 21.3 h, we search for viable evolution paths. The initial donor masses in the allowed solutions span the range 1 M⊙ ≲ Md,i ≲ 3.5 M⊙. All but the lowest masses in this range are consistent with the strong CNO-processing signature in the UV line ratios. The present-day donor mass in the permitted tracks are 0.5 M⊙ ≲ Md,obs ≲ 1.3 M⊙, higher than suggested by eclipse modelling. Since Porb is close to the so-called bifurcation period, both converging and diverging binary tracks are permitted. If the former is confirmed, J1858 will end its life as an ultracompact system with a substellar donor.

Castro Segura, N. (ORCID:0000000258700443)↗
DOE OSTI2025

Numerical analysis of air dehumidification through electrospray-enhanced vortical flow cyclone separator

The dehumidification of air is a highly energy-intensive process, typically requiring vapor compression systems to cool the air significantly below its dew point temperature. Here, this study numerically investigates air dehumidification achieved by electrostatic and dielectrophoresis forces in a converging duct and centrifugal principles in cyclone separators. An electrospray was employed to energize water droplets, which then captured water vapor via dielectrophoresis. A novelty of the present study is the inclusion of a cyclone separator positioned downstream of the electrospray. This combination increased the dehumidification efficiency and controlled the flow of the condensate. By integrating electrospray technology and applying an electric field, this study examines the impact of particle separation efficiency, pressure drops, and cyclone performance on air dehumidification. The control parameters for air dehumidification were investigated. Three cyclones were modelled for airflow rates of 5 cubic feet per minute [cfm] (0.0024 m 3 /s), 38 cfm (0.0179 m 3 /s), and 200 cfm (0.094 m 3 /s). The results indicated air dehumidification was up to 5.7 % under environmental conditions, similar to those used to validate the CFD model. The degree of air dehumidification was primarily influenced by the electric charge acquired by the water droplets, their flight trajectory, and the vorticity intensity within the cyclone. Air dehumidification could increase by up to 13 % by increasing the number of droplets injected into the air stream, the flight time, and the electrical charge. The breakdown electric field strength threshold near the electrospray was a limiting factor for further enhancing dehumidification performance. This study examines the optimization of an electro-assisted dehumidification system that includes cyclone-based droplet separation through numerical analysis. The results provide insights into the design of energy-efficient air treatment technologies.

42 ENGINEERING↗