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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Hot-melt extrudability of amorphous solid dispersions of flubendazole-copovidone: An exploratory study of the effect of drug loading and the balance of adjuvants on extrudability and dissolution

The FDA-approved anthelmintic flubendazole has shown potential to be repositioned to treat cancer and dry macular degeneration; however, its poor water solubility limits its use. Amorphous solid dispersions may overcome this challenge, but the balance of excipients may impact the preparation method and drug release. Here, we evaluate the influence of adjuvants and drug loading on the development of an amorphous solid dispersion of flubendazole-copovidone by hot-melt extrusion. The drug, copovidone, and adjuvants (magnesium stearate and hydroxypropyl cellulose) mixtures were statistically designed, and the process was performed in a twin-screw extruder. The study showed that flubendazole and copovidone mixtures were highly extrudable, except when drug loading was high (>40%). Furthermore, magnesium stearate positively impacted the extrusion and was more effective than hydroxypropyl cellulose. The extruded materials were evaluated by modulated differential scanning calorimetry and X-ray powder diffraction, obtaining positive amorphization and physical stability results. Pair distribution function analysis indicated the presence of drug rich domains with medium-range order structure and no evidence of polymer-drug interaction. All extrudates presented faster dissolution (HCl, pH 1.2) than pure flubendazole, and both adjuvants had a notable influence on the dissolution rate. In conclusion, hot-melt extrusion may be a viable option to obtain stable flubendazole: copovidone amorphous dispersions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Semitauonic b-hadron decays: A lepton flavor universality laboratory

The study of lepton flavor universality violation (LFUV) in semitauonic b-hadron decays has become increasingly important in light of long-standing anomalies in their measured branching fractions, and the large datasets anticipated from the LHC experiments and Belle II. Here, in this review, a comprehensive survey of the experimental environments and methodologies for semitauonic LFUV measurements at the B factories and LHCb is undertaken, along with an overview of the theoretical foundations and predictions for a wide range of semileptonic decay observables. The future prospects of controlling systematic uncertainties down to the percent level, matching the precision of standard model (SM) predictions, are examined. Furthermore, new perspectives and caveats on combinations of the LFUV data are discussed and the world averages for the R(D(*)) ratios are revisited. Here it is demonstrated that different treatments for the correlations of uncertainties from D** excited states can vary the current 3σ tension with the SM within a 1σ range. Prior experimental overestimates of D**τν contributions may further exacerbate this. The precision of future measurements is also estimated; their power to exploit full differential information, and solutions to the inherent difficulties in self-consistent new physics interpretations of LFUV observables, are explored.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Hybrid Approaches for Data Reduction of Spatiotemporal Scientific Applications

Scientists conduct large-scale simulations to compute derived quantities from primary data. Thus, it is crucial that data compression techniques maintain bounded errors on these derived quantities or quantities of interest (QOI). For many spatiotemporal applications, these QOIs are binary in nature and represent presence or absence of a physical phenomenon. In this work, we propose to use a hybrid approah for differential compression for such applications. We use a neural network (NN) approach to determine regions-of-interest (ROIs) where the binary QOIs are going to be prevalent. This is then used with traditional approaches that compress at a lower level (and higher accuracy) for these ROIs as compared to other regions.

Li, Xiao↗

DOE OSTI2026

A Perspective on Traditional and Data Driven Electrochemical Modeling and Analysis

To understand the behavior of electrochemical systems, we need to reduce the dimensionality of the measured current-voltage-time (I-V-t) data by fitting models, thus enabling us to analyze and compare the governing physics. Traditionally, the process for this is an 'expert first' approach: defining the model and its explicit assumptions based on inductive reasoning or empirical observation, fitting small portions of the I-V-t data where assumptions are most valid or carefully designing experiments to enforce key assumptions, and then interpreting the model parameters. However, modern data-driven methods enable a new paradigm: a 'data first' approach, where the latent behaviors governing the system's measured response are identified directly using machine-learning models that optimize both model structure and parameters from the I-V-t data, guaranteeing that the learned model explains as much of the observed system response as possible. After model identification, the model can then be interrogated by an expert to connect observed behaviors with underlying physics. This talk will review several different types of electrochemical analysis (electrochemical impedance, differential voltage-capacity, electrochemical kinetics) and compare the traditional and data-driven methods for analyzing the data.

42 ENGINEERING↗

NASA NTRS1978

Galactic civilizations: Population dynamics and interstellar diffusion

The interstellar diffusion of galactic civilizations is reexamined by potential theory; both numerical and analytical solutions are derived for the nonlinear partial differential equations which specify a range of relevant models, drawn from blast wave physics, soil science, and, especially, population biology. An essential feature of these models is that, for all civilizations, population growth must be limited by the carrying capacity of the environment. Dispersal is fundamentally a diffusion process; a density-dependent diffusivity describes interstellar emigration. Two models are considered: the first describing zero population growth (ZPG), and the second which also includes local growth and saturation of a planetary population, and for which an asymptotic traveling wave solution is found.

Newman, W. I.↗

NASA NTRS1982

Medical support and technology for long-duration space missions

The current philosophy and development directions being taken towards realization of medical systems for use on board space stations are discussed. Data was gained on the performance of physical examinations, venipuncture and blood flow, blood smear and staining, white blood cell differential count, throat culture swab and colony count, and microscopy techniques during a 28-day period of the Skylab mission. It is expected that the advent of Shuttle flights will rapidly increase the number of persons in space, create a demand for in-space rather than on-earth medical procedures, and necessitate treatments for disorders without the provision for an early return to earth. Attention is being given to pressurized environment and extravehicular conditions of treatment, the possibilities of the use of the OTV for moving injured or ill crewmembers to other space stations, and to isolation of persons with communicable diseases from station crews.

Furukawa, S.↗

NASA NTRS1986

Elliptic generation of composite three-dimensional grids about realistic aircraft

An elliptic method for generating composite grids about realistic aircraft is presented. A body-conforming grid is first generated about the entire aircraft by the solution of Poisson's differential equation. This grid has relatively coarse spacing, and it covers the entire physical domain. At boundary surfaces, cell size is controlled and cell skewness is nearly eliminated by inhomogeneous terms, which are found automatically by the program. Certain regions of the grid in which high gradients are expected, and which map into rectangular solids in the computational domain, are then designated for zonal refinement. Spacing in the zonal grids is reduced by adding points with a simple, algebraic scheme. Details of the grid generation method are presented along with results of the present application, a wing-body configuration based on the F-16 fighter aircraft.

Sorenson, R. L.↗

NASA NTRS1986

Elliptic generation of composite three-dimensional grids about realistic aircraft

An elliptic method for generating composite grids about realistic aircraft is presented. A body-conforming grid is first generated about the entire aircraft by the solution of Poisson's differential equation. This grid has relatively coarse spacing, and it covers the entire physical domain. At boundary surfaces, cell size is controlled and cell skewness is nearly eliminated by inhomogeneous terms, which are found automatically by the program. Certain regions of the grid in which high gradients are expected, and which map into rectangular solids in the computational domain, are then designated for zonal refinement. Spacing in the zonal grids is reduced by adding points with a simple, algebraic scheme. Details of the grid-generation method are presented along with results of the present application, a wing/body configuration based on the F-16 fighter aircraft.

Sorenson, Reese L.↗

NASA NTRS1992

Measurements of fugitive hydrocarbon emissions with a tunable infrared DIAL

A tunable infrared differential absorption lidar (DIAL) system has been designed and developed at the National Physics Lab (NPL) which is capable of making measurements throughout the spectral region 3.0 to 4.2 micro-m. It is ideally suited to measuring a range of organic and inorganic species including methane, propane, and butane. The system also has an ultraviolet channel that is capable of making simultaneous measurements of aromatic hydrocarbons such as Toluene and benzene. This paper describes the source and detection system, together with some measurements of fugitive hydrocarbon emissions performed at various petrochemical plants.

Milton, M. J. T.↗

NASA NTRS1993

Sparking young minds with Moon rocks and meteorites

What could be more exciting than seeing pieces of other worlds? The Apollo program left a legacy of astounding accomplishments and precious samples. Part of the thrill of those lunar missions is brought to schools by the lunar sample educational disks, which contain artifacts of six piloted trips to the Moon. Johnson Space Center (JSC) is preparing 100 new educational disks containing pieces of meteorites collected in Antarctica. These represent chunks of several different asteroids, that were collected in one of the most remote, forbidding environments on Earth. These pieces of the Moon and asteroids represent the products of basic planetary processes (solar nebular processes, initial differentiation, volcanism, and impact), and, in turn, these processes are controlled by basic physical and chemical processes (energy, energy transfer, melting, buoyancy, etc.). Thus, the lunar and meteorite sample disks have enormous educational potential. New educational materials are being developed to accompany the disks. Present materials are not as effective as they could be, especially in relating samples to processes and to other types of data such as spectral studies and photogeology. Furthermore, the materials are out of date. New background materials will be produced for teachers, assembling slide sets with extensive captions, and devising numerous hands-on classroom activities to do while the disks are at a school and before and after they arrive. The classroom activities will be developed by teams of experienced teachers working with lunar and meteorite experts.

Taylor, G. Jeffrey↗

NASA NTRS2013

Shape-induced Gravitational Sorting of Saharan Dust During Transatlantic Voyage: Evidence from CALIOP Lidar Depolarization Measurements

Motivated by the physical picture of shape-dependent air resistance and, consequently, shape-induced differential sedimentation of dust particles, we searched for and found evidence of dust particle asphericity affecting the evolution and distribution of dust-scattered light depolarization ratio (delta). Specifically, we examined a large data set of Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) observations of Saharan dust from June to August 2007. Observing along a typical transatlantic dust track, we find that (1) median delta is uniformly distributed between 2 and 5 km altitudes as the elevated dust leaves the west coast of Africa, thereby indicating uniformly random mixing of particle shapes with height; (2) vertical homogeneity of median delta breaks down during the westward transport: between 2 and 5 km delta increases with altitude and this increase becomes more pronounced with westward progress; (3) delta tends to increase at higher altitude (greater than 4 km) and decrease at lower altitude (less than 4 km) during the westward transport. All these features are captured qualitatively by a minimal model (two shapes only), suggesting that shape-induced differential settling and consequent sorting indeed contribute significantly to the observed temporal evolution and vertical stratification of dust properties. By implicating particle shape as a likely cause of gravitational sorting, these results will affect the estimates of radiative transfer through Saharan dust layers.

CALIPSO↗

NASA NTRSDate not supplied

Responses of Microbes to Modeled Space Radiation

The built environment of spaceships is host to a microbial community that affects crew and craft alike. While the static composition of this community has been characterized and its temporal dynamics examined, the mechanisms controlling its make-up and evolutionary trajectory are not understood. Systematic analyses of microbial diversity show consistent patterns in community composition and function. Understanding these patterns' ecological origins remains a significant challenge, as it requires connecting processes at varying temporal and spatial scales. However, it is clear that the state and trajectories of microbial communities are in-part determined by their physical environment. In this regard, the spaceflight environment includes numerous interacting factors that differentiate it from Earth environments, including an altered atmospheric composition, reduced gravity (and thus altered fluid dynamics), and increased ionizing radiation. These factors impart selective pressures on microbial communities that affect their evolutionary trajectories and thus the risks and benefits these communities represent to crew and craft. The radiation environment of space leads to chronic exposure to low doses and is difficult to mimic on Earth. Thus, little is known about how microbial communities in spacecraft will respond and evolve. Therefore, given the limitations of existing studies, we aim to empirically determine how exposure to low doses of ionizing radiation for thousands of cell divisions affects rates of mutation accumulation in bacteria and the trajectory of their evolution. In this way, we will provide a critical set of data for designing safe and robust space missions. Here we discuss our progress towards this aim, including the construction of exposure facilities, our culturing and analysis approach, and preliminary data.

radiation↗

DOE OSTI2026

Identifying Differential Equations in Fourier Domain (FourierIdent)

We investigate identifying differential equations in the frequency domain. Fourier analysis is an important tool in theoretical analysis and numerical solvers of differential equations, yet there is limited work in exploring this connection in the identification of differential equations. This paper aims to identify the underlying differential equation in the frequency domain, from a given single realization of the differential equation perturbed by noise. Such setting imposes difficulties which are different from other identification methods where computation is carried out in the physical domain. We propose several ways to mitigate the challenges arising from noise in data and large differences in the magnitudes of frequency responses. The main takeaways are that identifying differential equations solely in the frequency domain is challenging, the method we propose is based on a form of domain partitions in the frequency domain, and this method shows benefits for complex data even with high level of noise. We introduce a Fourier feature denoising, and define the meaningful data region and the core regions of features to reduce the effect of noise in the frequency domain and to enhance the accuracy in coefficient identification. The proposed method is tested on various differential equations with linear, nonlinear, and high-order derivative feature terms, and shows advantages on complex data with many frequency modes, even under high level of noise.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Volatile Products of the Autoxidation of Poly(ethylenimine) in CO 2 Sorbents

Poly(ethyleneimine) (PEI)-based CO 2 sorbents are a promising material class for use in CO 2 capture applications, particularly direct air capture (DAC), due to their high amine content and CO 2 capacities. The sorbent lifetime is a key uncertainty in the deployment of these materials in such applications, as they oxidize under conditions relevant to candidate DAC process cycles. Here, in this study, we utilize thermogravimetric analysis/differential scanning calorimetry/FTIR spectroscopy to characterize the nature, rate, and quantity of volatile species formed from the oxidation of PEI when supported on mesoporous Al 2 O 3 . We show that NH 3 , CO 2 , and H 2 O are primary volatile species formed from PEI oxidation and that their production rate matches the overall oxidation rate as measured via heat flow from a differential scanning calorimeter. We show that the total quantity of NH 3 evolved is consistent with terminal primary amines being cleaved from the polymer chain and that approximately one hydrogen atom per PEI repeat unit reacts to form H 2 O during the reaction. Finally, metadynamics and quantum chemical simulations performed on a simplified system are used to highlight the likely importance of radicals in the elementary reactions that comprise the oxidation reaction set. The findings here represent the first characterization of the volatile products from the oxidation of PEI in CO 2 sorbents and lead to a greater understanding of the mechanisms behind the oxidative degradation of these materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

On the Symmetry of Blast Waves

This paper presents a brief historical review of G. I. Taylor’s solution of the point blast wave problem which was applied to the Trinity test of the first atomic bomb. Lie group symmetry techniques (also referred to throughout this paper as geometric techniques) are used to derive Taylor’s famous two-fifths law that relates the position of a blast wave to the time after the explosion and the total energy released. The theory of exterior differential systems is combined with the method of characteristics to demonstrate that the solution of the blast wave problem is directly related to the basic relationships that exist between the symmetry (or geometry) and the physics of wave propagation through the equations of motion. The point blast wave model is cast in terms of two exterior differential systems, and both systems are shown to be integrable with local solutions for the velocity, pressure, and density along curves in space and time behind the blast wave. This work is dedicated to the memory of Professor Roy Axford, who introduced many of his students to the topic of symmetry analysis of differential equations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

NASA NTRS1992

Ejecta patterns of Meteor Crater, Arizona derived from the linear un-mixing of TIMS data and laboratory thermal emission spectra

Accurate interpretation of thermal infrared data depends upon the understanding and removal of complicating effects. These effects may include physical mixing of various mineralogies and particle sizes, atmospheric absorption and emission, surficial coatings, geometry effects, and differential surface temperatures. The focus is the examination of the linear spectral mixing of individual mineral or endmember spectra. Linear addition of spectra, for particles larger than the wavelength, allows for a straight-forward method of deconvolving the observed spectra, predicting a volume percent of each endmember. The 'forward analysis' of linear mixing (comparing the spectra of physical mixtures to numerical mixtures) has received much attention. The reverse approach of un-mixing thermal emission spectra was examined with remotely sensed data, but no laboratory verification exists. Understanding of the effects of spectral mixing on high resolution laboratory spectra allows for the extrapolation to lower resolution, and often more complicated, remotely gathered data. Thermal Infrared Multispectral Scanner (TIMS) data for Meteor Crater, Arizona were acquired in Sep. 1987. The spectral un-mixing of these data gives a unique test of the laboratory results. Meteor Crater (1.2 km in diameter and 180 m deep) is located in north-central Arizona, west of Canyon Diablo. The arid environment, paucity of vegetation, and low relief make the region ideal for remote data acquisition. Within the horizontal sedimentary sequence that forms the upper Colorado Plateau, the oldest unit sampled by the impact crater was the Permian Coconino Sandstone. A thin bed of the Toroweap Formation, also of Permian age, conformably overlays the Coconino. Above the Toroweap lies the Permian Kiabab Limestone which, in turn, is covered by a thin veneer of the Moenkopi Formation. The Moenkopi is Triassic in age and has two distinct sub-units in the vicinity of the crater. The lower Wupatki member is a fine-grained sandstone, while the upper Moqui member is a fissile siltstone. Ejecta from these units are preserved as inverted stratigraphy up to 2 crater radii from the rim. The mineralogical contrast between the units, relative lack of post-emplacement erosion and ejecta mixing provide a unique site to apply the un-mixing model. Selection of the aforementioned units as endmembers reveals distinct patterns in the ejecta of the crater.

Ramsey, Michael S.↗

DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Benchmark calculations of electron impact electronic excitation of the hydrogen molecule

We present benchmark integrated and differential cross-sections for electron collisions with H 2 using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling. This is similar to comparative studies conducted on electron–atom collisions for H, He and Mg. Electron impact excitation to the ${\mathrm{b}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$, ${\mathrm{a}}^{3}{{\Sigma}}_{\mathrm{g}}^{+}$, ${\mathrm{B}}^{1}{{\Sigma}}_{\mathrm{u}}^{+}$, c3Πu, ${\mathrm{E}\mathrm{F}}^{1}{{\Sigma}}_{\mathrm{g}}^{+}$, C1Πu, ${\mathrm{e}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$, ${\mathrm{h}}^{3}{{\Sigma}}_{\mathrm{g}}^{+}$, ${\mathrm{B}}^{\prime 1}{{\Sigma}}_{\mathrm{u}}^{+}$ and d3Πu excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the ${\mathrm{b}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$ state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data.

74 ATOMIC AND MOLECULAR PHYSICS↗