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NASA NTRS1990

Tribological properties of ceramic-(Ti3Al-Nb) sliding couples for use as candidate seal materials to 700 C

Tribological properties of Ti3Al-Nb intermetallic disks sliding against alumina-boria-silicate fabric were ascertained in air at temperatures from 25 to 700 C. These materials are candidates for sliding seal applications for the National AeroSpace Plane. The tests were done using a pin on disk tribometer. Sliding was unidirectional at 0.27 m/sec under a nominal contact stress of 340 kPa. Gold sputter or ion plating deposited films were used to reduce friction and wear. Rhodium and palladium films were used beneath the gold lubricating films to prevent diffusion of the substrate into the gold at high temperature. The friction and wear of the unlubricated specimens was unacceptable. Friction coefficients were generally greater than 1.0. The ion plated gold films, when used with a rhodium diffusion barrier reduced friction by almost a factor of 2. Wear was also substantially reduced. The sputter deposited films were not adherent unless the substrate was sputter cleaned immediately prior to film deposition. Palladium did not function as a diffusion barrier.

Dellacorte, Christhopher↗

DOE OSTI2024

Component innovations for lower cost mechanical vapor compression

Despite significant capital and operating costs, mechanical vapor compression (MVC) remains the preferred technology for challenging brine concentration applications. Here, this work seeks to assess the dependence of MVC costs on feedwater salinity and desired water recovery and to quantify the value of improved component performance or reduced component costs for reducing the levelized cost of water (LCOW) of MVC. We built a cost optimization model coupling thermophysical, heat and mass transfer, and technoeconomic models to optimize and identify low cost MVC system designs as a function of feedwater salinity and water recovery. The LCOW ranges over 3.6 to 6.1 $\$$/m 3 for seawater feed salinities of 25–150 g/kg and water recoveries of 40–80 %. We then perform sensitivity analysis on parameter inputs to isolate irreducible costs and determine high value component innovation targets. The LCOW was most sensitive to evaporator material costs and performance, including the overall heat transfer coefficient in the evaporator. Process and material innovations such as polymer-composite evaporator tubes that reduce evaporator costs by 25 % without reducing heat transfer performance by more than 10 % would result in MVC cost reductions of 8 %.

42 ENGINEERING↗

DOE OSTI2020

Transport of colloidal particles in microscopic porous medium analogs with surface charge heterogeneity: experiments and fundamental role of single-bead deposition

Understanding colloid transport in subsurface environments is challenging due to complex interactions between colloids, ground water, and porous media over several length scales. Here, we study the transport of colloidal particles through bead-assembled microfluidic porous media analogs (PMAs) with surface charge heterogeneity. The pore-scale dynamics of colloidal particle deposition were measured, as well as the breakthrough curves (BTC) and retention profiles (RP) of deposited colloidal particles at the scale of the entire PMA. From pore-scale experiments, the maximum surface coverage (?max = 0.51) was measured directly, from which the surface blocking function and deposition coefficient (kpore = 3.56 s-1) were obtained. Using these pore-scale parameters, the transport of colloidal particles was modeled using a one-dimensional advection-dispersion equation under the assumption of irreversible adsorption between oppositely charged beads and colloids, showing good agreement with experimental data. This work presents a new approach to fabricate chemically heterogeneous porous media in a microfluidic device that enables direct measurements of pore-scale colloidal deposition. The approach allows a quantitative prediction of colloidal breakthrough and retention via coupling of direct measurements and an advection-dispersion-deposition model.

Guo, Yang↗

DOE OSTI2022

Quantification of Key Peroxy and Hydroperoxide Intermediates in the Low-Temperature Oxidation of Dimethyl Ether

Dimethyl ether (DME) oxidation is a model chemical system with a small number of prototypical reaction intermediates that also has practical importance for low-carbon transportation. Although it has been studied experimentally and theoretically, ambiguity remains in the relative importance of competing DME oxidation pathways in the low-temperature autoignition regime. To focus on the primary reactions in DME autoignition, we measured the time-resolved concentration of five intermediates, CH 3 OCH 2 OO (ROO), OOCH 2 OCH 2 OOH (OOQOOH), HOOCH 2 OCHO (hydroperoxymethyl formate, HPMF), CH 2 O, and CH 3 OCHO (methyl formate, MF), from photolytically initiated experiments. We performed these studies at P = 10 bar and T = 450-575 K, using a high-pressure photolysis reactor coupled to a time-of-flight mass spectrometer with tunable vacuum-ultraviolet synchrotron ionization at the Advanced Light Source. Our measurements reveal that the timescale of ROO decay and product formation is much shorter than predicted by current DME combustion models. The models also strongly underpredict the observed yields of CH 2 O and MF and do not capture the temperature dependence of OOQOOH and HPMF yields. Adding the ROO + OH $\rightarrow$ RO + HO 2 reaction to the chemical mechanism (with a rate coefficient approximated from similar reactions) improves the prediction of MF. Increasing the rate coefficients of ROO ↔ QOOH and QOOH + O 2 ↔ OOQOOH reactions brings the model predictions closer to experimental observations for OOQOOH and HPMF, while increasing the rate coefficient for the QOOH $\rightarrow$ 2 CH 2 O + OH reaction is needed to improve the predictions of formaldehyde. In conclusion, to aid future quantification of DME oxidation intermediates by photoionization mass spectrometry, we report experimentally determined ionization cross-sections for ROO, OOQOOH, and HPMF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Three-dimensional modeling of a plasma in a strong azimuthal magnetic field

Three-dimensional magnetohydrodynamic (MHD) simulations are able to model the generation of disc-shaped plasma, driven by laser ablation from a current carrying rod in a pulsed-power machine producing azimuthal magnetic fields of 2–3 MG. The plasma at such extreme conditions is unique in that the parameter space for the plasma β and Hall parameter χ transition from below unity to greater than unity at different stages of the plasma generation. In simulations, the formation of the plasma disc in the azimuthal direction, is driven by heat flux from the laser spot and depends on the set of transport coefficients used in simulations. The most recent set of transport coefficients leads to the formation of plasma ejecta at the back end of the rod, that qualitatively matches experiments. Specifically, the cross-gradient Nernst effect, which twists magnetic field, is shown to have a large effect on the shape of the back end ejecta. In the direction along the axis of the rod there is propagation of perturbations from the disc as observed in experiments. In simulations the period of temperature perturbations is in good agreement with experimental results. Furthermore, an instability due to coupling of heat flux and the magnetic field advection provides a possible explanation for perturbation growth along the axis of the rod, and the instability growth rate is consistent with experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Barotropic tides in MPAS-Ocean (E3SM V2): impact of ice shelf cavities

Abstract. Oceanic tides are seldom represented in Earth system models (ESMs) owing to the need for high horizontal resolution to accurately represent the associated barotropic waves close to coasts. This paper presents results of tides implemented in the Model for Prediction Across Scales–Ocean or MPAS-Ocean, which is the ocean component within the U.S. Department of Energy developed Energy Exascale Earth System Model (E3SM). MPAS-Ocean circumvents the limitation of low resolution using unstructured global meshing. We are at this stage simulating the largest semidiurnal (M2, S2, N2) and diurnal (K1, O1) tidal constituents in a single-layer version of MPAS-O. First, we show that the tidal constituents calculated using MPAS-Ocean closely agree with the results of the global tidal prediction model TPXO8 when suitably tuned topographic wave drag and bottom drag coefficients are employed. Thereafter, we present the sensitivity of global tidal evolution due to the presence of Antarctic ice shelf cavities. The effect of ice shelves on the amplitude and phase of tidal constituents are presented. Lower values of complex errors (with respect to TPXO8 results) for the M2 tidal constituents are observed when the ice shelf is added in the simulations, with particularly strong improvement in the Southern Ocean. Our work points towards future research with varying Antarctic ice shelf geometries and sea ice coupling that might lead to better comparison and prediction of tides and thus better prediction of sea-level rise and also the future climate variability.

58 GEOSCIENCES↗

DOE OSTI2026

Xanthos-Lake Dataset

The Xanthos-Lake v1.0 dataset provides the input data, trained machine-learning models, and simulation outputs needed to characterize lake water balance, snow and ice conditions, and mixing-layer temperature within the Xanthos global hydrological modeling framework. The dataset supports lake representation across a wide range of lake sizes and hydroclimatic conditions by combining xLSIM, a basin-specific machine-learning emulator of lake snow, ice, ice-cover fraction, and mixing-layer temperature, with the Xanthos-Lake water-balance model. The archive contains NetCDF datasets used to train and evaluate xLSIM, trained model weights, processed meteorological and lake-property inputs, and basin- and lake-category-specific simulation outputs. These materials are organized into four primary data groups, described below. Snowice_model_inputs: Contains the NetCDF input data used to train xLSIM. The xLSIM machine-learning framework uses three lake-based datasets. The meteorological forcing dataset provides monthly relative humidity, specific humidity, surface wind speed, maximum and minimum air temperature, downward longwave and shortwave radiation, snowfall, surface air pressure, and total precipitation. Lake surface area is included as an additional static predictor. The target-state dataset provides lake ice thickness, snow depth, snow cover, and lake mixing-layer temperature, while a companion lake-surface dataset provides the lake ice-cover fraction. Before training, ice thickness and snow depth are converted from meters to centimeters, mixing-layer temperature is converted from kelvin to degrees Celsius and constrained to nonnegative values, and ice-cover fraction is converted from a fraction to a percentage. The predictor variables are normalized using statistics calculated across the selected lakes and time steps. Snowice_model_outputs: Contains the NetCDF outputs generated by xLSIM. For each basin, xLSIM produces a file containing observed and predicted lake-state variables for the training, validation, and testing periods. The modeled variables include lake ice thickness, snow depth, snow cover, mixing-layer temperature, and lake ice-cover fraction. For basins without a sufficiently persistent snow-and-ice signal, the emulator predicts only mixing-layer temperature. The outputs also include training and validation loss histories, the selected model configuration, identifiers of the lakes used in training, and SHAP-based feature-importance information at the global, lake, and seasonal-regime levels. The trained machine-learning model weights are provided separately within the dataset archive. Together, these files support model evaluation and subsequent coupling with the Xanthos-Lake water-balance framework. XanthosLAKES: Contains the NetCDF input data used by the Xanthos-Lake framework. Monthly meteorological inputs include relative and specific humidity, downward shortwave and longwave radiation, mean, maximum, and minimum air temperature, wind speed, precipitation, snowfall, and surface air pressure. Static lake-property datasets provide lake identifiers, geographic locations, surface area, volume, mean depth, elevation, drainage area, fetch, outlet-routing information, and associated Xanthos grid-cell attributes. Separate bathymetric datasets provide the coefficients of the area–depth and volume–depth relationships for each aggregated lake unit. GLEV-based records provide observed lake surface area and evaporation data used to initialize lake states, define reference conditions, and calibrate and evaluate the model. Xanthos-Lake Outputs: Contains the basin- and lake-category-specific NetCDF outputs generated by Xanthos-Lake. Monthly variables include lake surface area, storage volume, outlet discharge, evaporation rate, evaporation volume, lake–groundwater exchange, lake inflow, ice thickness, snow depth, snow-cover fraction, ice-cover fraction, and mixing-layer temperature. The files also contain lake-specific calibration and validation statistics, including normalized root-mean-square error, mean absolute error, Nash–Sutcliffe efficiency, Kling–Gupta efficiency, and percent bias. Stored calibrated and derived parameters include the weir discharge coefficient, fractional freeboard, groundwater exchange coefficient, reference water level, corresponding reference surface area and storage volume, weir-width adjustment factor, and the fraction of routed inflow entering the lake. Basin identifiers, lake category, simulation period, calibration and validation periods, and parameter-schema information are retained as NetCDF metadata.

Abeshu, Guta [Pacific Northwest National Laborator↗

DOE OSTI2018

Conversion of Plastic Work to Heat: A full-field study of thermomechanical coupling

This project targeted a full-field understanding of the conversion of plastic work into heat using advanced diagnostics (digital image correlation, DIC, combined with infrared, IR, imaging). This understanding will act as a catalyst for reformulating the prevalent simplistic model, which will ultimately transform Sandia's ability to design for and predict thermomechanical behavior, impacting national security applications including nuclear weapon assessments of accident scenarios. Tensile 304L stainless steel dogbones are pulled in tension at quasi-static rates until failure and full-field deformation and temperature data are captured, while accounting for thermal losses. The IR temperature fields are mapped onto the DIC coordinate system (Lagrangian formulation). The resultant fields are used to calculate the Taylor-Quinney coefficient, β, at two strain rates rates (0.002 s -1 and 0.08 s -1 ) and two temperatures (room temperature, RT, and 250°C).

36 MATERIALS SCIENCE↗

NASA NTRS1989

Tribological properties of ceramic/Ti3Al-Nb sliding couples for use as candidate seal materials to 700 deg C

Dellacorte, Christopher↗

NASA NTRS1993

A two-dimensional model with coupled dynamics, radiation, and photochemistry. 1: Simulation of the middle atmosphere

Spatial and seasonal distribution of ozone and other trace gases are simulated using a interactive two-dimensional model of the stratosphere updated to include full gas phase chemistry. The model consists of a primitive equation dynamics module, a full radiative transfer scheme, and a comprehensive gas phase chemistry module. The circulation is derived from heating rates in the stratosphere that are calculated using model-generated ozone. In the troposphere, parameterized heating rates are adopted. The eddy momentum flux divergence in the zonal mean momentum equation is given by the eddy fluxes of potential vorticity. Eddy fluxes of potential vorticity and tracers are parameterized using a set of predetermined diffusion coefficients. The adopted values for K(sub yy), show a hemispherical asymmetry in that the values in the lower stratosphere are consistently smaller in the southern hemisphere. The asymmetry in K(sub yy) and in the parameterization of the tropospheric heating rate results in an asymmetry in the circulation giving rise to unique signatures in the trace gas distributions. The model successfully simulates the observed asymmetry in the column abundance of the springtime ozone maxima between northern and southern hemisphere. Results for other trace gases are in agreement with the gross observed features although specific differences exist.

Ko, Malcolm K. W.↗

DOE OSTI2021

Bottomonium suppression in an open quantum system using the quantum trajectories method

We solve the Lindblad equation describing the Brownian motion of a Coulombic heavy quark-antiquark pair in a strongly coupled quark-gluon plasma using the highly efficient Monte Carlo wave-function method. The Lindblad equation has been derived in the framework of pNRQCD and fully accounts for the quantum and non-Abelian nature of the system. The hydrodynamics of the plasma is realistically implemented through a 3+1D dissipative hydrodynamics code. We compute the bottomonium nuclear modification factor and compare with the most recent LHC data. The computation does not rely on any free parameter, as it depends on two transport coefficients that have been evaluated independently in lattice QCD. Our final results, which include late-time feed down of excited states, agree well with the available data from LHC 5.02 TeV PbPb collisions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

The ecology of flows and drift wave turbulence in CSDX: A model

This paper describes the ecology of drift wave turbulence and mean flows in the coupled drift-ion acoustic wave plasma of a CSDX linear device. A 1D reduced model that studies the spatiotemporal evolution of plasma mean density $\bar{n}$, and mean flows $\bar{v}$y and $\bar{v}$z, in addition to fluctuation intensity ε, is presented. Here, ε = 〈 n ~ 2 + ( ∇ ⊥ Φ ~ ) 2 + v ~ z 2 〉 is the conserved energy field. The model uses a mixing length l mix inversely proportional to both axial and azimuthal flow shear. This form of l mix closes the loop on total energy. The model self-consistently describes variations in plasma profiles, including mean flows and turbulent stresses. It investigates the energy exchange between the fluctuation intensity and mean profiles via particle flux &#9001 n ~ v ~ x 〉 and Reynolds stresses 〈 v ~ x v ~ y 〉 and 〈 v ~ x v ~ z 〉 Acoustic coupling breaks parallel symmetry and generates a parallel residual stress Π res xz . The model uses a set of equations to explain the acceleration of $\bar{v}_y$ and $\bar{v}_z$ via Π x y r e s ∝ ∇ n - and Π x y r e s ∝ ∇ n - . Flow dynamics in the parallel direction are related to those in the perpendicular direction through an empirical coupling constant σVT. This constant measures the degree of symmetry breaking in the 〈$k_mk_z$〉 correlator and determines the efficiency of ∇$\bar{n}$ in driving $\bar{v}_z$. The model also establishes a relation between ∇$\bar{v}_y$ and ∇$\bar{v}_z$, via the ratio of the stresses Π res xy and Π res xz . When parallel to perpendicular flow coupling is weak, axial Reynolds power P x z R e = - 〈 v ~ x v ~ z &#9002 ∇ v - z is less than the azimuthal Reynolds power P x y R e = - 〈 v ~ x v ~ y 〉 ∇ v - y ∇$\bar{v}_y$. The model is then reduced to a 2-field predator/prey model where $\bar{v}_z$ is parasitic to the system and fluctuations evolve self-consistently. Finally, turbulent diffusion in CSDX follows the scaling: D CSDX = D B ρ * 0.6 , where D B is the Bohm diffusion coefficient and ρ * is the ion gyroradius normalized to the density gradient | ∇ n - / n - | - 1

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Equation Discovery Using Fast Function Extraction: a Deterministic Symbolic Regression Approach

Advances in machine learning (ML) coupled with increased computational power have enabled identification of patterns in data extracted from complex systems. ML algorithms are actively being sought in recovering physical models or mathematical equations from data. This is a highly valuable technique where models cannot be built using physical reasoning alone. In this paper, we investigate the application of fast function extraction (FFX), a fast, scalable, deterministic symbolic regression algorithm to recover partial differential equations (PDEs). FFX identifies active bases among a huge set of candidate basis functions and their corresponding coefficients from recorded snapshot data. This approach uses a sparsity-promoting technique from compressive sensing and sparse optimization called pathwise regularized learning to perform feature selection and parameter estimation. Furthermore, it recovers several models of varying complexity (number of basis terms). FFX finally filters out many identified models using non-dominated sorting and forms a Pareto front consisting of optimal models with respect to minimizing complexity and test accuracy. Numerical experiments are carried out to recover several ubiquitous PDEs such as wave and heat equations among linear PDEs and Burgers, Korteweg–de Vries (KdV), and Kawahara equations among higher-order nonlinear PDEs. Additional simulations are conducted on the same PDEs under noisy conditions to test the robustness of the proposed approach.

42 ENGINEERING↗

NASA NTRS1985

Electron and hole impact ionization coefficients in GaAs-Al(x)Ga(1-x)As superlattices

Electron and hole multiplication and impact ionization coefficients have been measured with pure carrier injection in p(+)-n(-)-n(+) diodes grown by molecular beam epitaxy. Values of the electron and hole ionization coefficient ratio alpha/beta = 2-5 are measured for superlattices with well width Lz greater than or equal to 100 A and alpha/beta greater than 10 is measured in a graded band-gap superlattice with a total well and barrier width LB + LZ = 120 A. The ratio decreases and becomes less than unity for smaller well sizes. This is caused by an increase in beta (E) while alpha (E) remains fairly constant. The results have been interpreted by considering varying hole confinement and scattering in the coupled quantum wells.

Juang, F.-Y.↗

NASA NTRS1995

Geometry of interplanetary magnetic clouds

Two dimensional magnetohydrodynamic simulations are presented of the distortion of a magnetic flux rope that is being accelerated through ambient solar wind plasma. The flux rope magnetic field has an axial component parallel to the solar wind field and an azimuthal component, which lies in the simulation plane. As the flux rope moves through the solar wind plasma, vortices form on its trailing edge and couple strongly to its interior. If the flux rope azimuthal field is weak, it deforms into an elongated banana-like shape a few Alfven transit times. A strong azimuthal field component tends to inhibit this distortion. If the flux rope is taken to model a magnetic cloud, it is suggested that the shape of the cloud at 1 AU is determined by its distortion in the inner solar wind. Distortion timescales beyond 1 AU are estimated as many days. It is estimated that effective drag coefficients somewhat greater than unity are appropriate for modelling flux rope propagation.

Cargill, P. J.↗

NASA NTRSDate not supplied

Flight Dynamics Conceptual Design Exploration of Multirotor eVTOL

The advent of electric propulsion is revolutionizing the paradigm of rotorcraft design, leading to new electric Vertical Take-Off and Landing (eVTOL) aircraft. Direct drive topologies are common within these new designs, and some designers have chosen to utilize this mechanism for Primary Flight Control (PFC), effectively utilizing the aircraft engines as PFC actuators to control the speed of the rotors. This decision integrates the propulsion and flight control systems, and intrinsically couples the aircraft sizing and control. Four separate tools were exercised throughout this study to conduct a conceptual design exploration of eVTOL aircraft handling qualities. The main tasks for these tools were: 1) aircraft sizing and performance analysis, including the calculation of trim; 2) flight dynamics modeling and analysis; 3) handling qualities-centric control law optimization; and 4) electric motor sizing. Sizing of an RPM- controlled Hexacopter concept explored the dependency of aircraft size to fundamental design parameters: 1) disk loading and 2) blade loading coefficient. Increasing the design disk loading resulted in designs with high agility, but at the cost of significant growth in the design gross weight. Finally, Categories II and III pilot-induced-oscillation (PIO) are known potentially-catastrophic handling qualities deficiencies of fly-by-wire flight control systems such as those expected of eVTOL aircraft. Consideration of PIO predictive metrics in conceptual design control synthesis led to increased PIO robustness.

Flight Dynamics↗

DOE OSTI2016

CFD studies coupling hydrodynamics and solid‐liquid mass transfer in slug flow for matter removal from tube walls

Organic matter deposition on internal surfaces constitutes a drawback that impairs the efficiency of several industrial processes. To overcome this problem, sparging a train of bubbles could be useful since its presence strongly increases the wall shear stress. A detailed numerical mass‐transfer study between a finite soluble wall and the liquid around a rising Taylor bubble was performed, simultaneously solving velocity and concentration fields. The bubble passage throws solute backward and is responsible for radial dispersion. There is also an increase in the transfer rate with enhancements between 10 and 20% (depending on liquid average velocity and bubble length) compared to single‐phase flow. Mass‐transfer coefficients along the different hydrodynamic regions around the bubble nose, liquid film, and wake were characterized and their values compared with those from literature. The results suggest a promising potential of bubble train flow to enhance organic matter removal from walls in biological systems. © 2016 American Institute of Chemical Engineers AIChE J , 63: 2420–2439, 2017

Silva, Mónica C. F.↗

DOE OSTI2018

Impact of the microstructure model on coupled simulation of drying and accelerated carbonation

During carbonation, the microstructure of a cement paste is strongly modified, which induces a dynamic feedback loop impacting the global advancement of the reaction. In this study, we investigate the effect of the microstructure model on simulations of accelerated carbonation of cement pastes. A variable-porosity reactive transport model with a new microstructure model is used. To match the chemical layers created by the carbonation front, we use a layered microstructure model. We demonstrate that qualitative prediction for a large range of conditions and formulations can only be obtained if the macroscopic parameters of the carbonated layer can be modelled accurately. In particular, the saturation dependent parameters, such as the capillary pressure or the relative diffusion coefficients, control the rate of advancement of the reaction front since a high saturation inhibits the carbon dioxide diffusion.

36 MATERIALS SCIENCE↗