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DOE OSTI2023

Plasmonic nanorod probes’ journey inside plant cells for in vivo SERS sensing and multimodal imaging

Nanoparticle-based platforms are gaining strong interest in plant biology and bioenergy research to monitor and control biological processes in whole plants. However, in vivo monitoring of biomolecules using nanoparticles inside plant cells remains challenging due to the impenetrability of the plant cell wall to nanoparticles beyond the exclusion limits (5-20 nm). To overcome this physical barrier, we have designed unique bimetallic silver-coated gold nanorods (AuNR@Ag) capable of entering plant cells, while conserving key plasmonic properties in the near-infrared (NIR). To demonstrate cellular internalization and tracking of the nanorods inside plant tissue, we used a comprehensive multimodal imaging approach that included transmission electron microscopy (TEM), confocal fluorescence microscopy, two-photon luminescence (TPL), X-ray fluorescence microscopy (XRF), and photoacoustics imaging (PAI). We successfully acquired SERS signals of nanorods in vivo inside plant cells of tobacco leaves. On the same leaf samples, we applied orthogonal imaging methods, TPL and PAI techniques for in vivo imaging of the nanorods. This study first demonstrates the intracellular internalization of AuNR@Ag inside whole plant systems for in vivo SERS analysis in tobacco cells. This work demonstrates the potential of this nanoplatform as a new nanotool for intracellular in vivo biosensing for plant biology.

Cupil-Garcia, Vanessa↗

DOE OSTI2021

Structural Reorganization of Noncellulosic Polymers Observed In Situ during Dilute Acid Pretreatment by Small-Angle Neutron Scattering

Production of second-generation bioethanol from lignocellulosic biomass requires pretreatment to open the plant cell wall structure and improve enzyme access. Many different thermochemical pretreatments have been extensively developed and employed, but the exact nature of plant cell wall recalcitrance and the most efficient and economical approach to alter plant cell wall structure via pretreatment still remain elusive. In order to understand the role of noncellulosic switchgrass polymers on the overall efficiency of pretreatment, the structural evolution of the noncellulosic polymers of the plant cell wall were investigated during dilute acid pretreatment (DAP) by employing in-situ small-angle neutron scattering (in-situ SANS). In this study, we observed real-time structural changes not possible to observe by any other technique. To deconvolute the structural evolution of lignin and hemicellulose polymers during DAP, native switchgrass (NATV), and isolated holocellulose (HOLO) and cellulose (CELL) fractions from NATV were studied. Our results show that aggregate particles first appear around 80 °C for NATV and HOLO samples. Further, due to the low temperature and pretreatment severity condition, these particles are likely derived from hemicellulose. The formations of much larger aggregate particles, only observed in the NATV sample, were attributed to lignin. For the HOLO sample, as the temperature and pretreatment severity condition increased, hemicellulose-derived aggregate particle sizes increased, suggesting this process was the nucleation and early stage formation of pseudolignin particles. Consistent with our interpretation of structural evolutions in NATV and HOLO samples, no formation of aggregate particles was observed in CELL samples for the entire duration of the pretreatment. These results suggest that not only lignin but also hemicellulose can form aggregate particles within plant cell walls during pretreatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Accelerating massively parallel hemodynamic models of coarctation of the aorta using neural networks

Comorbidities such as anemia or hypertension and physiological factors related to exertion can influence a patient’s hemodynamics and increase the severity of many cardiovascular diseases. Observing and quantifying associations between these factors and hemodynamics can be difficult due to the multitude of co-existing conditions and blood flow parameters in real patient data. Machine learning-driven, physics-based simulations provide a means to understand how potentially correlated conditions may affect a particular patient. Here, we use a combination of machine learning and massively parallel computing to predict the effects of physiological factors on hemodynamics in patients with coarctation of the aorta. We first validated blood flow simulations against in vitro measurements in 3D-printed phantoms representing the patient’s vasculature. We then investigated the effects of varying the degree of stenosis, blood flow rate, and viscosity on two diagnostic metrics – pressure gradient across the stenosis (ΔP) and wall shear stress (WSS) - by performing the largest simulation study to date of coarctation of the aorta (over 70 million compute hours). Using machine learning models trained on data from the simulations and validated on two independent datasets, we developed a framework to identify the minimal training set required to build a predictive model on a per-patient basis. We then used this model to accurately predict ΔP (mean absolute error within 1.18 mmHg) and WSS (mean absolute error within 0.99 Pa) for patients with this disease.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Lattice calculation of light meson radiative leptonic decays

In this work, we perform a lattice QCD calculation of the branching ratios and the form factors\r\nof radiative leptonic decays P →ℓνℓγ (P= π,K) using Nf = 2+1 domain wall fermion ensembles\r\ngenerated by the RBC and UKQCD collaborations at the physical pion mass. We adopt the\r\ninfinite-volume reconstruction (IVR) method, which extends lattice data to infinite volume and\r\neffectively controls the finite-volume effects. This study represents a first step toward a complete\r\ncalculation of radiative corrections to leptonic decays using the IVR method, including both real\r\nphoton emissions and virtual photon loops. For decays involving a final-state electron, collinear\r\nradiative corrections, enhanced by the large logarithmic factors such as ln(m2\r\nπ/m2e) and ln(m2K/m2e), can reach the level of O(10%) and are essential at the current level of theoretical and experimental precision. After including these corrections, our result for π →eνeγ agrees with the PIBETA measurement; for K →eνeγ, our results are consistent with the KLOE data and exhibit a 1.7σtension with E36; and for K →µνµγ, where radiative corrections are negligible, our results confirm the previously observed discrepancies between lattice results and the ISTRA/OKA measurements at large photon energies, and with the E787 results at large muon–photon angles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Analysis of the Innovation Trend in Cell-Free Synthetic Biology

Cell-free synthetic biology is a maturing field that aims to assemble biomolecular reactions outside cells for compelling applications in drug discovery, metabolic engineering, biomanufacturing, diagnostics, and education. Cell-free systems have several key features. They circumvent mechanisms that have evolved to facilitate species survival, bypass limitations on molecular transport across the cell wall, enable high-yielding and rapid synthesis of proteins without creating recombinant cells, and provide high tolerance towards toxic substrates or products. Here, we analyze ~750 published patents and ~2000 peer-reviewed manuscripts in the field of cell-free systems. Three hallmarks emerged. First, we found that both patent filings and manuscript publications per year are significantly increasing (five-fold and 1.5-fold over the last decade, respectively). Second, we observed that the innovation landscape has changed. Patent applications were dominated by Japan in the early 2000s before shifting to China and the USA in recent years. Finally, we discovered an increasing prevalence of biotechnology companies using cell-free systems. Our analysis has broad implications on the future development of cell-free synthetic biology for commercial and industrial applications.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1989

Non-linear evolution of a second mode wave in supersonic boundary layers

The nonlinear time evolution of a second mode instability in a Mach 4.5 wall-bounded flow is computed by solving the full compressible, time-dependent Navier-Stokes equations. High accuracy is achieved by using a Fourier-Chebyshev collocation algorithm. Primarily inviscid in nature, second modes are characterized by high frequency and high growth rates compared to first modes. Time evolution of growth rate as a function of distance from the plate suggests this problem is amenable to the Stuart-Watson perturbation theory as generalized by Herbert.

Erlebacher, Gordon↗

NASA NTRS1992

Modeling of turbulence and transition

The first objective is to evaluate current two-equation and second order closure turbulence models using available direct numerical simulations and experiments, and to identify the models which represent the state of the art in turbulence modeling. The second objective is to study the near-wall behavior of turbulence, and to develop reliable models for an engineering calculation of turbulence and transition. The third objective is to develop a two-scale model for compressible turbulence.

Shih, Tsan-Hsing↗

NASA NTRSDate not supplied

Unsteady CFD Simulations of a Compression Corner Geometry Using Wall-Modeled LES Methods in Loci/CHEM

As computing technology continues to improve, simulating unsteady aerodynamic environments on launch vehicle geometries becomes more viable. For NASA’s Space Launch System, the flowfield is characterized by large regions of unsteady turbulent wall-bounded flow. Simulating these unsteady wall-bounded environments is of interest to the SLS Aerodynamics team. Wall-modeled LES methods are currently the best approach for simulating these environments in engineering applications. Less-expensive computationally than fully-resolved methods while maintaining many of the benefits in simulating unsteady environments. Before applying these methods blindly to large geometries, best practices can first be applied and understood on smaller canonical problems.

Bryson Frank↗

DOE OSTI2023

United States cool surfaces deployment plan

Solar-reflective building envelope surfaces, such as cool roofs and walls, can be especially helpful in disadvantaged communities that often have poorly insulated older homes, aging or absent air conditioning units, steep utility bills, polluted air, and high vulnerability and exposure to extreme heat. With support from the U.S. Department of Energy, our project seeks to dramatically increase the climate-appropriate deployment of cool surfaces across the United States with an emphasis on their application to disadvantaged communities. First, we sought to identify cool-surface deployment barriers, opportunities, and models by (a) reviewing the history of cool-surface deployment activities, (b) interviewing cool-surface stakeholders, (c) researching successful energy-efficiency/green building deployment models; and (d) interviewing the actors who have implemented these models. Second, we conducted a workshop to engage stakeholders in development of a deployment plan. Third, we asked several U.S. federal agencies (a) how cool surfaces and cool surface stakeholders could support their missions and (b) how agency activities could support cool-surface deployment. Fourth, we identified a set of transformative ideas that form the core of the deployment plan. Transformative ideas include but are not limited to initiatives to (a) launch an educational campaign to make the general public and building professionals aware of how cool roofs and walls exclude unwanted solar heat; (b) create a “Cool Roof Prize” stimulating the development of affordable, high-performance cool asphalt roofing shingles; (c) conduct high-profile, large-scale demonstration programs that bring cool surfaces to disadvantaged heat-vulnerable communities; and (d) support local, regional, and state climate action (heat mitigation) plans with cool surfaces.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1993

Wall pressure fluctuations beneath swept shock wave/boundary layer interactions

An experimental research program providing basic knowledge and establishing a database on the fluctuating pressure loads produced on aerodynamic surfaces beneath 3D shock wave/boundary layer interactions is presented. A turbulent boundary layer on a flat plate is subjected to interactions with swept planar shock waves generated by sharp fins at angle of attack. Measurements are made for the first time in the aft areas of these interactions, showing fluctuating pressure levels as high as 160 dB.

Garg, S.↗

DOE OSTI2025

Installation and Demonstration of CNC Machining for Mechanical Test Specimens in the IFEL Hot Cell

This report documents the installation and demonstration of computer numerical control (CNC) machining capabilities in the Irradiated Fuels Examination Laboratory hot cell facility at Oak Ridge National Laboratory (ORNL). A modified Tormach PCNC 440 mill was integrated into the hot cell with custom fixturing, fines management, and manipulator-compatible interfaces to enable the fabrication of axial tension test (ATT) and ring tension test (RTT) specimens from irradiated cladding. The first irradiated specimens machined included ATT and RTT geometries harvested from the high-burnup 6XV fuel rod. Dimensional inspections confirmed that machined specimens met the ±0.025 mm tolerance envelope established in prior development; deviations were consistent with expected measurement scatter and inherent specimen variability, such as wall thickness gradients and eccentricity. Comparisons with out-of-cell metrology confirmed that in-cell machining performance aligns with baseline scatter observed under ideal conditions. This work establishes reproducible, end-to-end specimen preparation at ORNL, directly supporting the US Department of Energy’s Accident-Tolerant Fuel program by enabling reliable, traceable mechanical testing of irradiated cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1975

Mean and fluctuating flow measurements of a fully-developed, non-adiabatic, hypersonic boundary layer

Extensive boundary-layer measurements have been made on a cone-ogive-cylinder model at a free-stream Mach number of 7.0 and momentum-thickness Reynolds number of 8500. Mean flow transformations and calculated turbulence correlations are presented which are in good agreement with previous incompressible results. New quantitative turbulence measurements including measurements of the first higher moment and probability density of fluctuations in mass flow and total temperature in hypersonic flow are also presented. The higher moment and probability density data show that the characters of the fluctuation modes of the mass flow and total temperature are significantly different in the wall region and in the outer part of the boundary layer. These differences together with data on the turbulence scale and lifetime obtained from autocorrelation and space-time correlation measurements are discussed.

Owen, F. K.↗

NASA NTRS1984

Comparison of experimental and computational compressible flow in a S-duct

This paper describes experimental measurements of secondary flow in a constant area, circular cross-section 30-30 deg S-duct, and compares the results obtained with the computations performed using the PEPSIG code, a parabolized Navier-Stokes code. The flow entering the duct was turbulent, with entrance Mach number of 0.6, and the boundary layer thickness at the duct entrance was 10 percent of the duct diameter. The duct mean radius of curvature to the duct diameter was 5.077. Flow parameters were measured at six stations along the length of the duct. These measurements were made using a five-port cone probe. At least ten radial traverses were made at each station on both sides of the symmetry plane. Wall static pressures along three azimuth angles of zero, 90, and 180 deg along the duct were measured. Plots presenting the secondary velocity field as well as contour plots of the total and static-pressure fields have been obtained. Strong secondary flows were observed in the first bend, and these continued into the second bend with the formation of new vorticity in the opposite sense in the second bend. The flow exiting the duct contained two pairs of counter-rotating vortices. The computational results are in general agreement with the experiments. However, it appears that the computations underestimate the extent of the pressure distortion, due to simplifications made in the pressure field calculations.

Vakili, A.↗

NASA NTRS1983

NASA/GE Energy Efficient Engine low pressure turbine scaled test vehicle performance report

The low pressure turbine for the NASA/General Electric Energy Efficient Engine is a highly loaded five-stage design featuring high outer wall slope, controlled vortex aerodynamics, low stage flow coefficient, and reduced clearances. An assessment of the performance of the LPT has been made based on a series of scaled air-turbine tests divided into two phases: Block 1 and Block 2. The transition duct and the first two stages of the turbine were evaluated during the Block 1 phase from March through August 1979. The full five-stage scale model, representing the final integrated core/low spool (ICLS) design and incorporating redesigns of stages 1 and 2 based on Block 1 data analysis, was tested as Block 2 in June through September 1981. Results from the scaled air-turbine tests, reviewed herein, indicate that the five-stage turbine designed for the ICLS application will attain an efficiency level of 91.5 percent at the Mach 0.8/10.67-km (35,000-ft), max-climb design point. This is relative to program goals of 91.1 percent for the ICLS and 91.7 percent for the flight propulsion system (FPS).

Bridgeman, M. J.↗

NASA NTRS1993

Numerical investigation of sound transmission through double wall cylinders with respect to active noise control

Market pressure for more fuel efficient air travel has led to increased use of turboprop and higher bypass turbofan engines. The low frequency components of propeller, jet and boundary layer noise are difficult to attenuate with conventional passive techniques. Weight and geometric restrictions for sound absorbing meterials limit the amount and type of treatment that may be applied. An active noise control (ANC) method is providing to be an attractive alternative. The approach taken in this paper uses a numerical finite/boundary element method (FEM/BEM) that may be easilty adapted to arbitrary geometries. A double walled cylinder is modeled using commercially available software. The outer shell is modeled as an aluminum cylinder, similar to that of aircraft skins. The inner shell is modeled as a composite material representative of a lightweight, stiff trim panel. Two different inner shell materials are used. The first is representative of current trim structure, the second a much stiffer composite. The primary source is generated by an exterior acoustic monopole. Control fields are generated using normal force inputs to the inner cylindrical shell. A linear least mean square (LMS) algorithm is used to determine amplitudes of control forces that minimize the interior acoustic field. Coupling of acoustic and structural modes and noise reductions are discussed for each of the inner shell materials.

Coats, T. J.↗

NASA NTRS2001

Formation of Carbon Nanotubes in a Microgravity Environment

Even though nanotube science has become one of the worlds most rapidly advancing areas of research, very little is known about the processes involved in nanotube synthesis. To study the formation of carbon nanotubes in an environment unhindered by the buoyancy induced flows generated by the high temperatures necessary to vaporize carbon and grow nanotubes, we have designed a miniature carbon arc apparatus that can produce carbon nanotubes under microgravity conditions. During the first phase of this project, we designed, built, and successfully tested the mini carbon arc in both 1g and 2.2 sec drop tower microgravity conditions. We have demonstrated that microgravity can eliminate the strong convective flows from the carbon arc and we have successfully produced single-walled carbon nanotubes in microgravity. We believe that microgravity processing will allow us to better understand the nanotube formation process and eventually allow us to grow nanotubes that are superior to ground-based production.

Alford, J. M.↗

NASA NTRSDate not supplied

NGHT-1X Pole Cover Erosion Measurements on Xenon and Krypton

Northrop Grumman’s NGHT-1X Hall thruster has completed the Engineering Model development phase and is progressing towards qualification and flight unit build and test. First flight of the NGHT-1X will occur in 2025 on Northrop Grumman’s Mission Extension Pod spacecraft. The NGHT-1X is a state of the art 1 kW-class Hall thruster which implements magnetic shielding to increase thruster lifetime by reducing discharge channel wall erosion. As a result, like other magnetically shielded Hall thrusters, the NGHT-1X exhibits erosion of the front-facing pole covers, which is the primary life-limiting failure mode of the thruster. During the development of the NGHT-1X, several Short Duration Wear Tests were performed to characterize erosion rates and forecast compliance to lifetime requirements in advance of the ongoing full-life Long Duration Wear Test. Erosion rate measurements from four tests at different operating conditions are presented and comparisons made between tests. Two tests were performed in the same background pressure environment at 700 W 300 V and 900 W 350 V throttle conditions, both using xenon propellant. A third test was performed again at 900 W 350 V with xenon propellant, but at a lower background pressure. Lastly, to assess the viability of potential future applications with alternate propellants, a wear test was conducted using krypton propellant at 900 W 250 V, the results of which are presented here. The erosion measurements from each test are compared with one another, and insights are discussed. All xenon wear tests support a thruster lifetime capability in excess of 16,000 hours, or 3.3 MNs at 900 W 350 V, which supports the Mission Extension Pod mission with margin as well as many other potential applications on small- to medium-sized spacecraft.

Hall↗

DOE OSTI2025

Optical properties of vacancies in aluminum oxide (𝛼−Al 2 ⁢O 3 ) from first principles

We employ first-principles calculations based on hybrid density functional theory to investigate the structural and optical properties of the oxygen vacancy (𝑉 O ) and aluminum vacancy (𝑉 Al ) in 𝛼−Al 2 ⁢O 3 , the most stable (corundum) phase of alumina. Our calculations facilitate the identification of experimental excitation and luminescence spectra with specific electronic transitions at the vacancy sites. The absorption line shape for excitation of an electron at 𝑉$^0_O$ to the conduction-band minimum (CBM) is in excellent agreement with the 6.1 eV band detected by optical absorption spectroscopy, and we find that the 5.9 eV absorption band is generated by an internal electron transition at 𝑉$^0_O$. We confirm that the slowly decaying 3.0 eV emission band of the 𝐹 center is due to a triplet-singlet transition at 𝑉$^0_O$. Our calculations also reveal that the 4.8 eV/5.4 eV absorption and 3.8 eV emission bands assigned to the 𝐹 + center are generated by internal transitions at 𝑉$^{+1}_O$. The line shape for the excitation of an electron from 𝑉$^{+1}_O$ to the CBM agrees well with an absorption band at 6.4 eV, while the recombination of an electron with 𝑉$^{+2}_O$ also produces luminescence around 3.8 eV, but with a considerably broader line shape. For Al vacancies, we confirm that the most prevalent configuration in 𝛼−Al 2 ⁢O 3 is a split-vacancy configuration 𝑉 Al,s , and we calculate migration barriers for different directions in the corundum crystal. We predict absorption and emission spectra for the excitation and recombination of an electron localized at 𝑉$^{−3}_{Al}$ and 𝑉$^{−3}_{Al,s}$ sites with the CBM. The line shapes of the two 𝑉 Al configurations overlap and are considerably broader than the spectra corresponding to 𝑉 O .

36 MATERIALS SCIENCE↗