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DOE OSTI2024

A MPET 2 -mPBPK model for subcutaneous injection of biotherapeutics with different molecular weights: From local scale to whole-body scale

Subcutaneous injection of biotherapeutics has attracted considerable attention in the pharmaceutical industry. However, there is limited understanding of the mechanisms underlying the absorption of drugs with different molecular weights and the delivery of drugs from the injection site to the targeted tissue. Here, we propose the MPET 2 -mPBPK model to address this issue. This multiscale model couples the MPET 2 model, which describes subcutaneous injection at the local tissue scale from a biomechanical view, with a post-injection absorption model at injection site and a minimal physiologically-based pharmacokinetic (mPBPK) model at whole-body scale. Utilizing the principles of tissue biomechanics and fluid dynamics, the local MPET 2 model provides solutions that account for tissue deformation and drug absorption in local blood vessels and initial lymphatic vessels during injection. Additionally, we introduce a model accounting for the molecular weight effect on the absorption by blood vessels, and a nonlinear model accounting for the absorption in lymphatic vessels. The post-injection model predicts drug absorption in local blood vessels and initial lymphatic vessels, which are integrated into the whole-body mPBPK model to describe the pharmacokinetic behaviors of the absorbed drug in the circulatory and lymphatic system. We establish a numerical model which links the biomechanical process of subcutaneous injection at local tissue scale and the pharmacokinetic behaviors of injected biotherapeutics at whole-body scale. With the help of the model, we propose an explicit relationship between the reflection coefficient and the molecular weight and predict the bioavalibility of biotherapeutics with varying molecular weights via subcutaneous injection. The considered drug absorption mechanisms enable us to study the differences in local drug absorption and whole-body drug distribution with varying molecular weights. This model enhances the understanding of drug absorption mechanisms and transport routes in the circulatory system for drugs of different molecular weights, and holds the potential to facilitate the application of computational modeling to drug formulation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Pilot-Scale Continuous Plug-Flow Hydrothermal Liquefaction of Food Waste for Biocrude Production

Pilot-scale hydrothermal liquefaction (HTL) of biowaste is a critical step toward commercialization of the HTL technology. Despite many HTL studies conducted with wet biomass, including food waste, few were performed with a pilot-scale continuous plug-flow reactor (PFR), with the biocrude yield and quality analysis based on dewatering (ASTM D2892 Annex X1). This paper describes the development and performance evaluation of a mobile pilot-scale HTL continuous PFR, with a processing capacity of 60 L/h of wet feedstock and 6 L/h of biocrude production. The reactor system was designed for reaction conditions of up to 325 °C and 17.25 MPa. The reactor has a volume of 28.88 L with an additional counterflow heat exchanger volume of 18.07 L. Two types of food wastes, from a food processing plant and grocery store, were processed at 280 °C for 30 min, producing biocrude oil yields of 52.19 and 47.06 wt %, energy recoveries of 68.17 and 70.77%, and carbon recoveries of 66.91 and 64.78%, respectively. Furthermore, due to its high feedstock capacity and reaction volume, large amounts of biocrude oil and post-HTL wastewater (PHW) were obtained from this pilot-scale reactor to allow downstream research on upgrading biocrude oil for transportation fuel as well as PHW treatment and nutrient recovery.

09 BIOMASS FUELS↗

DOE OSTI2023

Electron-scale current sheets and energy dissipation in 3D kinetic-scale plasma turbulence with low electron beta

ABSTRACT Three-dimensional kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is βe = 0.1 for electrons and βi = 1 for ions). Such a regime is relevant in the vicinity of the solar corona, the Earth’s magnetosheath, and other astrophysical systems. The simulations, performed using the fluid-kinetic spectral plasma solver (sps) code, demonstrate that the turbulent cascade in such regimes can reach scales smaller than the electron inertial scale, and results in the formation of electron-scale current sheets (ESCS). Statistical analysis of the geometrical properties of the detected ESCS is performed using an algorithm based on the medial axis transform. A typical half-thickness of the current sheets is found to be on the order of electron inertial length or below, while their half-length falls between the electron and ion inertial length. The pressure–strain interaction, used as a measure of energy dissipation, exhibits high intermittency, with the majority of the total energy exchange occurring in current structures occupying approximately 20 per cent of the total volume. Some of the current sheets corresponding to the largest pressure–strain interaction are found to be associated with Alfvénic electron jets and magnetic configurations typical of reconnection. These reconnection candidates represent about 1 per cent of all the current sheets identified.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Estimates of Southern Hemispheric Gravity Wave Momentum Fluxes across Observations, Reanalyses, and Kilometer-Scale Numerical Weather Prediction Model

Abstract Gravity waves (GWs) are among the key drivers of the meridional overturning circulation in the mesosphere and upper stratosphere. Their representation in climate models suffers from insufficient resolution and limited observational constraints on their parameterizations. This obscures assessments of middle atmospheric circulation changes in a changing climate. This study presents a comprehensive analysis of stratospheric GW activity above and downstream of the Andes from 1 to 15 August 2019, with special focus on GW representation ranging from an unprecedented kilometer-scale global forecast model (1.4 km ECMWF IFS), ground-based Rayleigh lidar (CORAL) observations, modern reanalysis (ERA5), to a coarse-resolution climate model (EMAC). Resolved vertical flux of zonal GW momentum (GWMF) is found to be stronger by a factor of at least 2–2.5 in IFS compared to ERA5. Compared to resolved GWMF in IFS, parameterizations in ERA5 and EMAC continue to inaccurately generate excessive GWMF poleward of 60°S, yielding prominent differences between resolved and parameterized GWMFs. A like-to-like validation of GW profiles in IFS and ERA5 reveals similar wave structures. Still, even at ∼1 km resolution, the resolved waves in IFS are weaker than those observed by lidar. Further, GWMF estimates across datasets reveal that temperature-based proxies, based on midfrequency approximations for linear GWs, overestimate GWMF due to simplifications and uncertainties in GW wavelength estimation from data. Overall, the analysis provides GWMF benchmarks for parameterization validation and calls for three-dimensional GW parameterizations, better upper-boundary treatment, and vertical resolution increases commensurate with increases in horizontal resolution in models, for a more realistic GW analysis. Significance Statement Gravity wave–induced momentum forcing forms a key component of the middle atmospheric circulation. However, complete knowledge of gravity waves, their atmospheric effects, and their long-term trends are obscured due to limited global observations, and the inability of current climate models to fully resolve them. This study combines a kilometer-scale forecast model, modern reanalysis, and a coarse-resolution climate model to first compare the resolved and parameterized momentum fluxes by gravity waves generated over the Andes, and then evaluate the fluxes using a state-of-the-art ground-based Rayleigh lidar. Our analysis reveals shortcomings in current model parameterizations of gravity waves in the middle atmosphere and highlights the sensitivity of the estimated flux to the formulation used.

Meteorology & Atmospheric Sciences↗

DOE OSTI2026

Data for An End-to-End Pipeline for Succinic Acid Production at an Industrially Relevant Scale Using Issatchenkia orientalis

Microbial production of succinic acid (SA) at an industrially relevant scale has been hindered by high downstream processing costs arising from neutral pH fermentation for over three decades. Here, we metabolically engineer the acid-tolerant yeast Issatchenkia orientalis for SA production, attaining the highest titers in sugar-based media at low pH (pH 3) in fed-batch fermentations, i.e. 109.5 g/L in minimal medium and 104.6 g/L in sugarcane juice medium. We further perform batch fermentation using sugarcane juice medium in a pilot-scale fermenter (300×) and achieve 63.1 g/L of SA, which can be directly crystallized with a yield of 64.0%. Finally, we simulate an end-to-end low-pH SA production pipeline, and techno-economic analysis and life cycle assessment indicate our process is financially viable and can reduce greenhouse gas emissions by 34–90% relative to fossil-based production processes. We expect I. orientalis can serve as a general industrial platform for production of organic acids.

Metabolomics↗

DOE OSTI2025

ORBIT-2 Dataset for Scaling Exascale Vision Foundation Models for Weather and Climate Downscaling

This dataset release corresponds to the work conducted in ORBIT-2: Scaling Exascale Vision Foundation Models for Weather and Climate Downscaling, where large-scale AI methods were applied to improve climate and weather resolution. The collection integrates four widely used, publicly available datasets: ERA5, PRISM, DAYMET, and IMERG. To prepare the data for ORBIT-2 model training and evaluation, we applied a preprocessing pipeline that generates paired low-resolution and high-resolution samples, enabling supervised downscaling experiments. The transformation from coarse to fine scales was performed using bilinear regridding, consistent with the procedures described in WeatherBench2, a community benchmark for weather and climate AI models. This dataset supports the development and evaluation of foundation models designed for weather and climate downscaling at exascale. Additional details on methodology and applications can be found in Wang et al., ORBIT-2 (arXiv:2505.04802, 2025).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

SCALE Non-LWR Models for NRC Volume 3

This dataset contains input and result files of computational simulations with the SCALE code system. The simulations cover radionuclide inventory and reactivity analyses of various advanced reactors. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

SCALE Non-LWR Models for NRC Volume 5

This dataset contains input and result files of computational simulations with the SCALE code system. The simulations cover radionuclide inventory generation, criticality calculations, and dose rate/shielding analyses of various advanced reactors. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

SCALE HTR-PROTEUS Benchmark Model

This dataset contains input and result files of computational simulations of HTR-PROTEUS benchmark with the latest version of SCALE code system. The simulations cover criticality control rod worth calculations as well as sensitivity analysis and uncertainty quantification. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Advanced Turbulence Models for Large-Scale Atmospheric Boundary Layer Flows

We present high-fidelity large-eddy-simulation (LES) modeling approaches for the turbulent atmospheric boundary layer (ABL) flows. Wind energy is a prime example of an application driven by ABL. Generation of electrical energy from farms of wind turbines at night in the stable ABL is a particularly interesting situation. In this report, we consider the well-known GEWEX (Global Energy and Water Cycle Experiment) Atmospheric Boundary Layer Study (GABLS) stably stratified benchmark LES case. We use a high-order spectral element code Nek5000/RS, which is supported under the DOE's Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms. In our earlier ANL report, we demonstrated our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. In this report, we extend the range of our SGS modeling approaches in the context of the mean-field eddy viscosity (MFEV), to include the solution of an SGS turbulent kinetic energy equation (TKE). We demonstrate the model fidelity of Nek5000/RS in comparison to that of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, with which we studied scaling performance for both codes in comparison on DOE's leadership computing platforms.

17 WIND ENERGY↗

DOE OSTI2025

Dual-band Ion-scale Waves in the Solar Wind: Statistical Properties and Comparison with Single-band Ion-scale Waves

We present a comprehensive statistical analysis of ion-scale waves including dual-band ion-scale waves (DBIWs) observed by the Parker Solar Probe in the solar wind. DBIWs are characterized by the simultaneous occurrence of distinct left- and right-handed polarized wave packets at higher and lower frequencies, respectively, in the spacecraft frame, implying the presence of bidirectionally propagating L-mode waves. We identify and compare DBIWs to single-band ion-scale waves (SBIWs) and investigate their spatial distributions, background magnetic field conditions, and associated inertial range turbulence characteristics. We find that DBIWs exhibit a strong preferential occurrence at heliocentric distances between 0.2 and 0.25 au (equivalently 43 and 54 R S ) in contrast to SBIWs, the occurrence rate of which peaks closer to the Sun and decreases with the heliocentric distance. DBIWs are also preferentially observed under conditions of strong Alfvénic turbulence, characterized by low magnetic compressibility and perpendicular-dominant fluctuations. These findings support a scenario in which stochastic ion heating via sufficiently large perpendicular Alfvénic fluctuation generates the ion temperature anisotropies required to excite bidirectional ion cyclotron waves. This work advances our understanding of kinetic wave generation in the solar wind and its connection to large-scale turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1983

Pressure distributions obtained on a 0.04-scale and 0.02-scale model of the Space Shuttle Orbiter's forward fuselage in the Langley continuous flow hypersonic tunnel

Results from pressure distribution tests on 0.04-scale and 0.02-scale models of the forward fuselage of the Space Shuttle Orbiter are presented without analysis. The tests wre completed in the Langley Continuous Flow Hypersonic Tunnel (CFHT). The 0.04-scale model was tested at angles of attack from -5 deg to 45 deg and angles of sideslip from -3 deg to 3 deg. The 0.02-scale model was tested at angles of attack from -10 deg to 45 deg and angles of sideslip from -5 deg to 5 deg. The tests were conducted in support of the development of the Shuttle Entry Air Data System (SEADS). In addition to modeling the 20 SEADS pressure orifices, the wind-tunnel models were also instrumented with orifices to match Development Flight Instrumentation (DFI) port locations currently existing on the Space Shuttle Orbiter Columbia (OV-102). This DFI simulation has provided a means for comparisons between reentry flight pressure data and wind-tunnel data.

Bradley, P. F.↗

NASA NTRS1983

Pressure distributions obtained on a 0.04-scale and 0.02-scale model of the Space Shuttle Orbiter's forward fuselage in the Langley 20-inch Mach 6 air tunnel

Results from pressure distribution tests on 0.04-scale and 0.02-scale models of the forward fuselage of the Space Shuttle Orbier are presented without analysis. The tests were completed in the Langley 20-Inch Mach 6 Tunnel. The 0.04-scale model was tested at angles of attack from 0 to 35 and angles of sideslip from 0 to -4. The 0.02-scale model was tested at angles of attack from -10 to 45 and angles of sideslip from 0 to -4. The tests were conducted in support of the development of the Shuttle Entry Air Data System (SEADS). In addition to modeling the 20 SEADS pressure orifices, the wind-tunnel to models were also instrumented with orifices to match Development Flight Instrumentation (DFI) port locations currently existing on the Space Shuttle Orbiter Columbia (OV-102). This DFI simulation had provided a means for comparisons between reentry flight pressure data and wind-tunnel data.

Bradley, P. F.↗

NASA NTRS1993

Small-scale microwave background anisotropies implied by large-scale data

In the absence of reheating microwave background radiation (MBR) anisotropies on arcminute scales depend uniquely on the amplitude and the coherence length of the primordial density fluctuations (PDFs). These can be determined from the recent data on galaxy correlations, xi(r), on linear scales (APM survey). We develop here expressions for the MBR angular correlation function, C(theta), on arcminute scales in terms of the power spectrum of PDFs and demonstrate their accuracy by comparing with detailed calculations of MBR anisotropies. We then show how to evaluate C(theta) directly in terms of the observed xi(r) and show that the APM data give information on the amplitude, C(O), and the coherence angle of MBR anisotropies on small scales.

Kashlinsky, A.↗

NASA NTRS1999

IMF Length Scales and Predictability: The Two Length Scale Medium

We present preliminary results from a systematic study using simultaneous data from three spacecraft, Wind, IMP 8 (Interplanetary Monitoring Platform) and Geotail to examine interplanetary length scales and their implications on predictability for magnetic field parcels in the typical solar wind. Time periods were selected when the plane formed by the three spacecraft included the GSE (Ground Support Equipment) x-direction so that if the parcel fronts were strictly planar, the two adjacent spacecraft pairs would determine the same phase front angles. After correcting for the motion of the Earth relative to the interplanetary medium and deviations in the solar wind flow from radial, we used differences in the measured front angle between the two spacecraft pairs to determine structure radius of curvature. Results indicate that the typical radius of curvature for these IMF parcels is of the order of 100 R (Sub E). This implies that there are two important IMF (Interplanetary Magnetic Field) scale lengths relevant to predictability: (1) the well-established scale length over which correlations observed by two spacecraft decay along a given IMF parcel, of the order of a few tens of Earth radii and (2) the scale length over which two spacecraft are unlikely to even observe the same parcel because of its curvature, of the order of a hundred Earth radii.

Collier, Michael R.↗

NASA NTRS2010

An Acoustical Comparison of Sub-Scale and Full-Scale Far-Field Measurements for the Reusable Solid Rocket Motor

Recently, members of the Marshall Space Flight Center (MSFC) Fluid Dynamics Branch and Wyle Labs measured far-field acoustic data during a series of three Reusable Solid Rocket Motor (RSRM) horizontal static tests conducted in Promontory, Utah. The test motors included the Technical Evaluation Motor 13 (TEM-13), Flight Verification Motor 2 (FVM-2), and the Flight Simulation Motor 15 (FSM-15). Similar far-field data were collected during horizontal static tests of sub-scale solid rocket motors at MSFC. Far-field acoustical measurements were taken at multiple angles within a circular array centered about the nozzle exit plane, each positioned at a radial distance of 80 nozzle-exit-diameters from the nozzle. This type of measurement configuration is useful for calculating rocket noise characteristics such as those outlined in the NASA SP-8072 "Acoustic Loads Generated by the Propulsion System." Acoustical scaling comparisons are made between the test motors, with particular interest in the Overall Sound Power, Acoustic Efficiency, Non-dimensional Relative Sound Power Spectrum, and Directivity. Since most empirical data in the NASA SP-8072 methodology is derived from small rockets, this investigation provides an opportunity to check the data collapse between a sub-scale and full-scale rocket motor.

Haynes, Jared↗

NASA NTRS2014

A Comparison of Crater-Size Scaling and Ejection-Speed Scaling During Experimental Impacts in Sand

Non‐dimensional scaling relationships are used to understand various cratering processes including final crater sizes and the excavation of material from a growing crater. The principal assumption behind these scaling relationships is that these processes depend on a combination of the projectile's characteristics, namely its diameter, density, and impact speed. This simplifies the impact event into a single point‐source. So long as the process of interest is beyond a few projectile radii from the impact point, the point‐source assumption holds. These assumptions can be tested through laboratory experiments in which the initial conditions of the impact are controlled and resulting processes measured directly. In this contribution, we continue our exploration of the congruence between crater‐size scaling and ejection‐speed scaling relationships. In particular, we examine a series of experimental suites in which the projectile diameter and average grain size of the target are varied.

Anderson, J. L. B.↗

NASA NTRS2020

Cascading toward a Kilometer‐scale GCM: Impacts of a Scale‐aware Convection Parameterization in the Goddard Earth Observing System GCM.

The NASA Goddard Earth Observing System global model is evaluated through a cascade of simulations with increasing horizontal resolution. This model employs a non-hydrostatic dynamical core and includes a scale-aware, deep convection parameterization (DPCP). 40-daysimulations at six resolutions (100km to 3km) with unvarying model formulation were produced. At the highest resolution, extreme experiments were carried out; one with no DPCP, and one with its scale-awareness eliminated. Simulated precipitation, radiative balance, and atmospheric thermodynamic and dynamical variables are well reproduced with respect to both observational and reanalysis data. As model resolution increases, the convective precipitation smoothly transitions from being mostly produced by the convection parameterization to the cloud microphysics parameterization. However, contrary to current thought, these extreme cases argue for maintaining, to some extent, the scale-aware deep convection parameterization even at 3kmscale, as the run relying solely on explicit grid-scale production of rainfall performs more poorly at this resolution.

Saulo Freitas↗