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DOE OSTI2024

Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design

Liquid–liquid extraction (LLE) is a widely used technique for the separation and purification of liquid-phase products with applications in various industries, including pharmaceuticals, petrochemicals, and renewable chemistry. A critical step in the design of an LLE process is the selection of appropriate solvents. This study presents a new methodology for identifying solvent mixtures for bioproduct separation using Bayesian experimental design (BED). Motivated by the need for environmentally friendly and effective separation methods, we address the challenge of selecting solvent systems that balance separation efficiency, selectivity, and environmental impact while also tackling the difficulty of separating multiple bioproducts using complex solvent systems. Our approach specifically seeks to predict product partition coefficients (log10 Kp values) as thermodynamic parameters underlying solvent selection. The iterative approach integrates Bayesian optimization with experimental measurements to guide solvent selection and leverages COSMO-RS simulations to enhance high-throughput experimentation. Using the design of solvent systems for the separation of lignin-derived aromatic products via centrifugal partition chromatography (CPC) as a case study, we show that within seven iterations/cycles of the methodology, we can identify new mixtures of green solvents that align with CPC design principles. Furthermore, these results demonstrate the efficacy of the BED framework in optimizing green solvent systems for complex separations, highlighting the potential of this method to advance the field of green chemistry and contribute to the development of sustainable industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Viability of Miniature Discs in LFA-427

Miniature disc samples pose challenging measuring conditions for laser flash analysis. With reductions in signal from lower radiosity and lower half-rise times from low thicknesses, optimal selections of coatings and laser parameters are critical in a successful measurement. This report explains the methodology in successfully measuring two different material types—metals and ceramics—in proper coating selection, laser parameters, and post analysis for each material, as well as applying it to un-irradiated uranium samples of each type (U-metal, UO 2 ). This was done through a combination of analysis techniques combining automatic commercial methods (Neztech) and manual methods for correcting laser pulse impact aberrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Measurement of the impact-parameter dependent azimuthal anisotropy in coherent $ρ$ 0 photoproduction in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

This Letter presents the first measurement of the impact-parameter dependent angular anisotropy in the decay of coherently photoproduced $ρ$ 0 mesons. The $ρ$ 0 mesons are reconstructed through their decay into pion pairs. The measured anisotropy corresponds to the amplitude of the cos(2φ) modulation, where φ is the angle between the two vectors formed by the sum and the difference of the transverse momenta of the pions, respectively. The measurement was performed by the ALICE Collaboration at the LHC using data from ultraperipheral Pb–Pb collisions at a center-of-mass energy of $\sqrt{s_{NN}}$ = 5.02 TeV per nucleon pair. Different impact-parameter regions are selected by classifying the events in nuclear-breakup classes. The amplitude of the cos(2φ) modulation is found to increase by about one order of magnitude from large to small impact parameters. Theoretical calculations describe the measured cos(2φ) anisotropy and its impact-parameter dependence as the result of a quantum interference effect at the femtometer scale, arising from the ambiguity regarding which of the nuclei is the photon source in the interaction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1992

A data fusion algorithm for multi-sensor microburst hazard assessment

A recursive model-based data fusion algorithm for multi-sensor microburst hazard assessment is described. An analytical microburst model is used to approximate the actual windfield, and a set of 'best' model parameters are estimated from measured winds. The winds corresponding to the best parameter set can then be used to compute alerting factors such as microburst position, extent, and intensity. The estimation algorithm is based on an iterated extended Kalman filter which uses the microburst model parameters as state variables. Microburst state dynamic and process noise parameters are chosen based on measured microburst statistics. The estimation method is applied to data from a time-varying computational simulation of a historical microburst event to demonstrate its capabilities and limitations. Selection of filter parameters and initial conditions is discussed. Computational requirements and datalink bandwidth considerations are also addressed.

Wanke, Craig R.↗

NASA NTRS1994

A data fusion algorithm for multi-sensor microburst hazard assessment

Wanke, Craig R.↗

NASA NTRS2002

Reliable Real-Time Solution of Parametrized Partial Differential Equations: Reduced-Basis Output Bound Methods

We present a technique for the rapid and reliable prediction of linear-functional outputs of elliptic (and parabolic) partial differential equations with affine parameter dependence. The essential components are (i) (provably) rapidly convergent global reduced basis approximations, Galerkin projection onto a space W(sub N) spanned by solutions of the governing partial differential equation at N selected points in parameter space; (ii) a posteriori error estimation, relaxations of the error-residual equation that provide inexpensive yet sharp and rigorous bounds for the error in the outputs of interest; and (iii) off-line/on-line computational procedures, methods which decouple the generation and projection stages of the approximation process. The operation count for the on-line stage, in which, given a new parameter value, we calculate the output of interest and associated error bound, depends only on N (typically very small) and the parametric complexity of the problem; the method is thus ideally suited for the repeated and rapid evaluations required in the context of parameter estimation, design, optimization, and real-time control.

Prudhomme, C.↗

NASA NTRSDate not supplied

TPSAS-NF1676L-13122-DND

An approach for assessing the delamination propagation and growth capabilities in commercial finite element codes was developed and demonstrated for the Virtual Crack Closure Technique (VCCT) implementations in ABAQUS?. The Double Cantilever Beam (DCB) specimen was chosen as an example. First, benchmark results to assess delamination propagation capabilities under static loading were created using models simulating specimens with different delamination lengths. Second, starting from an initially straight front, the delamination was allowed to propagate based on the algorithms implemented in the commercial finite element software. The load-displacement relationship obtained from the propagation analysis results and the benchmark results were compared. Good agreements could be achieved by selecting the appropriate input parameters, which were determined in an iterative procedure. A benchmark case to assess the fatigue growth prediction capabilities was also created. Input control parameters were varied to study the effect on the computed delamination growth. The benchmarks enabled the selection of the appropriate input parameters that yielded good agreements between the results obtained from the automated analysis and the benchmark results. Overall, the results are encouraging but further assessment for mixed-mode delamination is required.

Ronald Krueger↗

NASA NTRS1984

Loop Gain and Circuit Parameters for Residual Carrier Tracking in the Advanced DSN Block V Receiver

A circuit level analysis for residual carrier tracking of a deep space network signal by a proposed Block V receiver as conceived by the Receiver Advanced Development Team is presented. The objective is to aid the circuit designer in selection of loop parameters to achieve the required performance objectives. The topics specifically addressed are: (1) loop stability and gain requirements, (2) loop component parametric equations, and (3) phase detector technology.

Young, P. H.↗

NASA NTRS1981

MPS Solidification Model. Volume 2: Operating guide and software documentation for the unsteady model

The operation of solidification Model 2 is described and documentation of the software associated with the model is provided. Model 2 calculates the macrosegregation in a rectangular ingot of a binary alloy as a result of unsteady horizontal axisymmetric bidirectional solidification. The solidification program allows interactive modification of calculation parameters as well as selection of graphical and tabular output. In batch mode, parameter values are input in card image form and output consists of printed tables of solidification functions. The operational aspects of Model 2 that differ substantially from Model 1 are described. The global flow diagrams and data structures of Model 2 are included. The primary program documentation is the code itself.

Maples, A. L.↗

NASA NTRS2007

Effect of Electron Beam Freeform Fabrication (EBF3) Processing Parameters on Composition of Ti-6-4

The Electron Beam Freeform Fabrication (EBF3) process developed at NASA Langley Research Center was evaluated using a design of experiments approach to determine the effect of processing parameters on the composition and geometry of Ti-6-4 deposits. The effects of three processing parameters: beam power, translation speed, and wire feed rate, were investigated by varying one while keeping the remaining parameters constant. A three-factorial, three-level, fully balanced mutually orthogonal array (L27) design of experiments approach was used to examine the effects of low, medium, and high settings for the processing parameters on the chemistry, geometry, and quality of the resulting deposits. Single bead high deposits were fabricated and evaluated for 27 experimental conditions. Loss of aluminum in Ti-6-4 was observed in EBF3 processing due to selective vaporization of the aluminum from the sustained molten pool in the vacuum environment; therefore, the chemistries of the deposits were measured and compared with the composition of the initial wire and base plate to determine if the loss of aluminum could be minimized through careful selection of processing parameters. The influence of processing parameters and coupling between these parameters on bulk composition, measured by Direct Current Plasma (DCP), local microchemistries determined by Wavelength Dispersive Spectrometry (WDS), and deposit geometry will also be discussed.

Lach, Cynthia L.↗

NASA NTRS2007

An Implanted, Stimulated Muscle Powered Piezoelectric Generator

A totally implantable piezoelectric generator system able to harness power from electrically activated muscle could be used to augment the power systems of implanted medical devices, such as neural prostheses, by reducing the number of battery replacement surgeries or by allowing periods of untethered functionality. The features of our generator design are no moving parts and the use of a portion of the generated power for system operation and regulation. A software model of the system has been developed and simulations have been performed to predict the output power as the system parameters were varied within their constraints. Mechanical forces that mimic muscle forces have been experimentally applied to a piezoelectric generator to verify the accuracy of the simulations and to explore losses due to mechanical coupling. Depending on the selection of system parameters, software simulations predict that this generator concept can generate up to approximately 700 W of power, which is greater than the power necessary to drive the generator, conservatively estimated to be 50 W. These results suggest that this concept has the potential to be an implantable, self-replenishing power source and further investigation is underway.

Lewandowski, Beth↗

NASA NTRS1987

On the concept of varying influence radii for a successive corrections objective analysis

This paper discusses objective analysis techniques known as 'methods of successive corrections' which were introduced by Cressman (1959) and developed for the analysis of mesoscale weather systems by Barnes (1964 and 1973). Theoretical filter response characteristics of the Barnes method are compared for filter parameters set to retrieve the short wavelengths and then build in the long wavelengths. The accuracy of the method is judged by the ability of the filters to restore desired wavelengths and remove undesired wavelengths. It was found that no single selection of filter parameters for the two-pass Barnes method gives the best analysis for all wavelengths. A three-pass hybrid method is shown to reduce this problem.

Achtemeier, Gary L.↗

NASA NTRS1976

The parameters of a VCM test for the selection of space materials

Materials for space applications must have low outgassing rates at normal operating temperatures and the outgassing products should include a minimum of condensables at the temperatures of nearby surfaces. A screening method, developed years ago, consists of holding a material sample at 398 K (125 C) for 24 hours and measuring its percentage total mass loss (TML) and the percentage volatile condensable mass (VCM) accreted on a 298 K (25 C) collector. In general, the material is acceptable if the TML is less than 1 percent and the VCM is less than 0.1 percent. This paper presents an analysis of the test and its results. It shows that the results of TML and VCM can be used to provide data on outgassing rates and to derive an 'equivalent activation energy' for the material. The energy variables are needed for the calculation of pressure in compartments, the molecular contamination of critical surfaces, and other problems in molecular flow and surface physics. The analysis points out the criticality of the test and its limits with regards to the detection of condensables from certain materials.

Scialdone, J. J.↗

NASA NTRS2016

Prediction of Material Consolidation in In718 Produced Using Selective Laser Melting in the Higher Throughput Parameter Regime

No abstract available

Prater, Tracie↗

NASA NTRS2024

Global Sensitivity Analysis of Simulated Remote Sensing Polarimetric Observations Over Snow

This study presents a detailed theoretical assessment of the information content of passive polarimetric observations over snow scenes, using a global sensitivity analysis (GSA) method. Conventional sensitivity studies focus on varying a single parameter while keeping all other parameters fixed. In contrast, the GSA correctly addresses the covariance of state parameters across their entire parameter space, hence favoring a more correct interpretation of inversion algorithms and the optimal design of their state vectors. The forward simulations exploit a vector radiative transfer model to obtain the Stokes vector emerging at the top of the atmosphere for different solar zenith angles, when the bottom boundary consists of a vertically resolved snowpack of non-spherical grains. The presence of light-absorbing particulates (LAPs), either embedded in the snow or aloft in the atmosphere above in the form of aerosols, is also considered. The results are presented for a set of wavelengths spanning the visible (VIS), near-infrared (NIR), and shortwave infrared (SWIR) region of the spectrum. The GSA correctly captures the expected, high sensitivity of the reflectance to LAPs in the VIS–NIR and to grain size at different depths in the snowpack in the NIR–SWIR. With adequate viewing geometries, mono-angle measurements of total reflectance in the VIS–SWIR (akin to those of the Moderate Resolution Imaging Spectroradiometer, MODIS) resolve grain size in the top layer of the snowpack sufficiently well. The addition of multi-angle polarimetric observations in the VIS–NIR provides information on grain shape and microscale roughness. The simultaneous sensitivity in the VIS–NIR to both aerosols and snow-embedded impurities can be disentangled by extending the spectral range to the SWIR, which contains information on aerosol optical depth while remaining essentially unaffected when the same particulates are mixed with the snow. Multi-angle polarimetric observations can therefore (i) effectively partition LAPs between the atmosphere and the surface, which represents a notorious challenge for snow remote sensing based on measurements of total reflectance only and (ii) lead to better estimates of grain shape and roughness and, in turn, the asymmetry parameter, which is critical for the determination of albedo. The retrieval uncertainties are minimized when the degree of linear polarization is used in place of the polarized reflectance. The Sobol indices, which are the main metric for the GSA, were used to select the state parameters in retrievals performed on data simulated for multiple instrument configurations. Improvements in retrieval quality with the addition of measurements of polarization, multi-angle views, and different spectral channels reflect the information content, identified by the Sobol indices, relative to each configuration. The results encourage the development of new remote sensing algorithms that fully leverage multi-angle and polarimetric capabilities of modern remote sensors. They can also aid flight planning activities, since the optimal exploitation of the information content of multi-angle measurements depends on the viewing geometry. The better characterization of surface and atmospheric parameters in snow-covered regions advances research opportunities for scientists of the cryosphere and ultimately benefits albedo estimates in climate models.

remote sensing↗

DOE OSTI2025

Development of Parameters for the Particle Size Distribution of TATB

Laser light scattering (LLS), manual counting of scanning electron microscopy (SEM) images, and reduction of SEM images using ImageJ (open source program) to determine Feret (caliper) diameters were applied to determine particle size distribution (PSD) of four preparations of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) and yttria‐stabilized zirconia (YSZ), an SEM certified standard. Mie theory was used to reduce the LLS data. The spherical nature of the YSZ made it a good candidate for LLS. Variations in n , the refractive index, and iκ, the imaginary component, produced very little change in the PSD. However, changing the carrier liquid from H 2 O to a 40% aqueous sucrose solution, thereby changing the carrier refractive index, n 0 , substantially affected the PSD. The Mie complex refractive indices for the YSZ were n = 2.200, iκ = 0.100, with a 40% aqueous sucrose solution, n 0 = 1.400. The triclinic crystal structure of TATB made refractive index determinations more difficult, so a study was conducted varying Mie parameters and comparing them to the same data reduced using the Fraunhofer theory. Changing the n and κ parameters produced PSD with a small concentration of particles less than 1 µm in size or none in this range. SEM images, Feret data, manual counting, and Fraunhofer data reduction indicate particles less than 1 µm are probably < 5% in concentration. The final selection of Mie parameters for TATB was n = 2.283, iκ = 0.1, and suspension medium, n 0 = 1.330. Finally, computations, using density functional theory produced similar parameters.

Feret diameter↗

NASA NTRS2005

Bayesian Inference in Satellite Gravity Inversion

To solve a geophysical inverse problem means applying measurements to determine the parameters of the selected model. The inverse problem is formulated as the Bayesian inference. The Gaussian probability density functions are applied in the Bayes's equation. The CHAMP satellite gravity data are determined at the altitude of 400 kilometer altitude over the South part of the Pannonian basin. The model of interpretation is the right vertical cylinder. The parameters of the model are obtained from the minimum problem solved by the Simplex method.

Kis, K. I.↗

NASA NTRS2012

Simplex GPS and InSAR Inversion Software

Changes in the shape of the Earth's surface can be routinely measured with precisions better than centimeters. Processes below the surface often drive these changes and as a result, investigators require models with inversion methods to characterize the sources. Simplex inverts any combination of GPS (global positioning system), UAVSAR (uninhabited aerial vehicle synthetic aperture radar), and InSAR (interferometric synthetic aperture radar) data simultaneously for elastic response from fault and fluid motions. It can be used to solve for multiple faults and parameters, all of which can be specified or allowed to vary. The software can be used to study long-term tectonic motions and the faults responsible for those motions, or can be used to invert for co-seismic slip from earthquakes. Solutions involving estimation of fault motion and changes in fluid reservoirs such as magma or water are possible. Any arbitrary number of faults or parameters can be considered. Simplex specifically solves for any of location, geometry, fault slip, and expansion/contraction of a single or multiple faults. It inverts GPS and InSAR data for elastic dislocations in a half-space. Slip parameters include strike slip, dip slip, and tensile dislocations. It includes a map interface for both setting up the models and viewing the results. Results, including faults, and observed, computed, and residual displacements, are output in text format, a map interface, and can be exported to KML. The software interfaces with the QuakeTables database allowing a user to select existing fault parameters or data. Simplex can be accessed through the QuakeSim portal graphical user interface or run from a UNIX command line.

Donnellan, Andrea↗