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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Probing physics beyond the standard model: limits from BBN and the CMB independently and combined

We present new Big Bang Nucleosynthesis (BBN) limits on the cosmic expansion rate or relativistic energy density, quantified via the number N ν of equivalent neutrino species. We use the latest light element observations, neutron mean lifetime, and update our evaluation for the nuclear rates d + d → 3 He + n and d + d → 3 H+p. Combining this result with the independent constraints from the cosmic microwave background (CMB) yields tight limits on new physics that perturbs N ν and η prior to cosmic nucleosynthesis: a joint BBN+CMB analysis gives N ν = 2.898 ± 0.141, resulting in N ν < 3.180 at 2σ. We apply these limits to a wide variety of new physics scenarios including right-handed neutrinos, dark radiation, and a stochastic gravitational wave background. The strength of the independent BBN and CMB constraints now opens a new window: we can search for limits on potential changes in N ν and/or the baryon-to-photon ratio η between the two epochs. The present data place strong constraints on the allowed changes in N ν between BBN and CMB decoupling; for example, we find -0.708 < N ν CMB - N ν BBN < 0.328 in the case where η and the primordial helium mass fraction Yp are unchanged between the two epochs; we also give limits on the allowed variations in η or in (η, N ν ) jointly. We discuss scenarios in which such changes could occur, and show that BBN+CMB results combine to place important constraints on some early dark energy models to explain the H 0 tension. Looking to the future, we forecast the tightened precision for N ν arising from both CMB Stage 4 measurements as well as improvements in astronomical 4 He measurements. Here, we find that CMB-S4 combined with present BBN and light element observation precision can give σ(N ν ) ≃ 0.03. Such future precision would reveal the expected effect of neutrino heating (N eff -3 = 0.044) of the CMB during BBN, and would be near the level to reveal any particle species ever in thermal equilibrium with the standard model. Improved Y p measurements can push this precision even further.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1989

Deformation behavior of NiAl-based alloys containing iron, cobalt, and hafnium

The effects of alloying additions on the mechanical properties of the B2 intermetallic NiAl have been investigated in both the melt-spun ribbon and consolidated, bulk form. The study is based on a matrix of NiAl-based alloys with up to 20 at. pct Co and Fe additions and with reduced Al levels in the range of 30-40 at. pct. Characterization of the melt-spun ribbon by optical and scanning electron microscopy indicates a range of microstructures, including single-phase beta, gamma-prime necklace phase surrounding either martensitic or beta grains, and a mixture of equiaxed martensitic and gamma-prime grains. Bend ductility is present in melt-spun and annealed ribbons exhibiting the gamma-prime necklace structure and in a single-phase beta material containing 20 at. pct Fe. The analysis of compressive flow behavior on consolidated, bulk specimens indicates that the single-phase beta alloys exhibit a continuous decrease in yield stress with increasing temperature and profuse microcracking at grain boundaries. In contrast, multiphase (gamma-prime + either martensite or beta) alloys tend to display a peak in flow stress between 600 and 800 K, with little or no signs of microcracking. In general, heat treatments which convert the martensitic grains to beta + gamma-prime result in improved strength at temperatures above 600 K and better resistance to crack initiation.

Pank, D. R.↗
DOE OSTI2021

Global overview and major challenges of host prediction methods for uncultivated phages

Bacterial communities play critical roles across all of Earth’s biomes, affecting human health and global ecosystem functioning. They do so under strong constraints exerted by viruses, i.e., bacteriophages or “phages”. Phages can reshape bacterial communities’ structure, influence long-term evolution of bacterial populations, and alter host cell metabolism during infection. Metagenomics approaches, i.e., shotgun sequencing of environmental DNA or RNA, recently enabled large-scale exploration of phage genomic diversity, yielding several millions of phage genomes now to be further analyzed and characterized. One major challenge however is the lack of direct host information for these phages. Several methods and tools have been proposed to bioinformatically predict the potential host(s) of uncultivated phages based only on genome sequence information. Here we review these different approaches and highlight their distinct strengths and limitations. We also outline complementary experimental assays which are being proposed to validate and refine these bioinformatic predictions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Description of reaction and vibrational energetics of CO 2 –NH 3 interaction using quantum computing algorithms

CO 2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO 2 . Thus, it is crucial to study the chemical absorption of CO 2 by amine-based solvents to better understand and optimize CO 2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO 2 and a simplified amine-based solvent model—NH 3 . Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO 2 and NH 3 reaction. The VQE calculations yield ground vibrational energies of CO 2 and NH 3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The “Zero Noise Extrapolation” error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO 2 and NH 3 . Using quantum Hartree–Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO 2 capture reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

Computer program documentation for a subcritical wing design code using higher order far-field drag minimization

A subsonic, linearized aerodynamic theory, wing design program for one or two planforms was developed which uses a vortex lattice near field model and a higher order panel method in the far field. The theoretical development of the wake model and its implementation in the vortex lattice design code are summarized and sample results are given. Detailed program usage instructions, sample input and output data, and a program listing are presented in the Appendixes. The far field wake model assumes a wake vortex sheet whose strength varies piecewise linearly in the spanwise direction. From this model analytical expressions for lift coefficient, induced drag coefficient, pitching moment coefficient, and bending moment coefficient were developed. From these relationships a direct optimization scheme is used to determine the optimum wake vorticity distribution for minimum induced drag, subject to constraints on lift, and pitching or bending moment. Integration spanwise yields the bound circulation, which is interpolated in the near field vortex lattice to obtain the design camber surface(s).

Kuhlman, J. M.↗
NASA NTRS1990

Preliminary investigation of a NiAl composite prepared by cryomilling

An attempt has been made to improve the high temperature mechanical strength of the B2 cubic crystal structure intermetallic NiAl by dispersion strengthening. Prealloyed Ni-51 at. pct Al was cryomilled with a Y2O3 addition to form an yttria dispersoid within the intermetallic matrix. Following milling, the powder was hot extruded to full density and machined into test coupons. Compression testing between 1200 and 1400 K indicated that the cryogenic process yielded the strongest NiAl based material tested to date. Creep resistance was six times better than NiAl and twice that of a NiAl particulate composite containing 10 vol pct TiB2. Surprisingly, transmission electron microscopy revealed that the second phase was inhomogeneously distributed. Furthermore, X-ray analysis indicated that the second phase was not Y2O3 but rather AlN.

Whittenberger, J. Daniel↗
NASA NTRS2013

Normalization of Impact Energy by Laminate Thickness for Compression After Impact Testing

The amount of impact energy used to damage a composite laminate is a critical parameter when assessing residual strength properties. The compression after impact (CAI) strength of impacted laminates is dependent upon how thick the laminate is and this has traditionally been accounted for by normalizing (dividing) the impact energy by the laminate's thickness. However, when comparing CAI strength values for a given lay-up sequence and fiber/resin system, dividing the impact energy by the specimen thickness has been noted by the author to give higher CAI strength values for thicker laminates. A study was thus undertaken to assess the comparability of CAI strength data by normalizing the impact energy by the specimen thickness raised to a power to account for the higher strength of thicker laminates. One set of data from the literature and two generated in this study were analyzed by dividing the impact energy by the specimen thickness to the 1, 1.5, 2, and 2.5 powers. Results show that as laminate thickness and damage severity decreased, the value which the laminate thickness needs to be raised to in order to yield more comparable CAI data increases.

Nettles, A. T.↗
DOE OSTI2021

Strengths of plasmon satellites in XPS: Real-time cumulant approach

Plasmon satellites observed in x-ray photoemission spectra (XPS) reflect many-body effects beyond the single-electron approximation. However, theoretical calculations are challenging and simplified theories based on electron gas models are not always satisfactory. Here, a cumulant Green’s function approach with a real-time time-dependent density functional theory calculation of the cumulant is described for calculations of these effects, without the need for adjustable parameters. Here, the approach yields good agreement with experimental XPS results, as illustrated for Ge and Al. Corrections due to extrinsic losses and interference are also briefly discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

DFT Analysis of the Binding of Rare Earth Nitrates at Internal and External Surfaces of MCM-22

MCM-22-type zeolites constitute a well-characterized tunable class of aluminosilicates suitable for elucidating the fundamental aspects of the binding of rare earth elements (REEs) in layered materials. Starting from the pure silica version ITQ-1 with a unit cell of Si 72 O 144 , a model for periodic bulk crystalline MCM-22 with a finite Al concentration is provided by replacing a Si atom with an Al atom in the unit cell at suitable tetrahedral sites near an internal pore surface. Then, a H atom is added to an O atom bridging Si and Al atoms to create a Brønsted acid site (BAS). There are no internal silanol groups in this bulk model. To generate a model for an external surface, we adopt the fully hydroxylated surface structure of a layer within the ITQ-1 precursor with two silanols per lateral unit cell. A BAS on the external surface can be generated by replacing a near-surface Si atom with an Al atom and adding a H atom, as above. The strength of binding at a BAS of REE, X, taken to be present in the solution phase as nitrates, is determined from the energy change in the reaction X(NO 3 ) 3 + ≡Si–{OH}–Al≡ → ≡Si–{OX(NO 3 ) 2 }–Al≡+ HNO 3 . The strength of binding at the silanols is determined similarly. Binding energies are determined from two approaches. The first performs periodic plane-wave density functional theory (DFT) total energy analysis for an entire unit cell of MCM-22. The second utilizes cluster models capturing the local environment of REE binding sites and performs DFT analysis with localized basis sets. The two approaches yield consistent results for Nd, revealing similarly strong binding at either an external or internal BAS, but much weaker binding at a silanol site. This is consistent with the picture deduced from recent experiments. Here, we also comment on binding at Al-bridged siloxane sites, which have been suggested as alternative binding sites to BAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Modeling of PCG fluid dynamics: Salient results

Materials processing in space-based laboratories has already yielded higher quality crystals during previous space flights, and opportunities for several fluids experiments are anticipated during the extended duration missions planned for the future. Crystal growth in space benefits not only from its reduced gravity environment but also from the absence of the hydrostatic pressure which assists certain crystal growth and refinement methods. Gravity-driven phenomena are thus reduced in strength, and a purely diffusive fluid's behavior can be attained. In addition, past materials science experiments have shown that microgravity can also help produce larger crystals. While gravity-related effects are definitely curtailed in space, they are nevertheless present to some degree due to the acceleration environment onboard the spacecraft. This residual acceleration level is comprised of quasi-steady, oscillatory, and transient components, and is caused by a variety of mechanisms. For example, gravity gradient forces produce low frequency disturbances, and the operation of machinery, control thrusters, solar panels, human activity, etc. contribute to higher frequency accelerations. These disturbances are collectively referred to as g-jitter, and they can be deleterious to certain experiments where the minimization of the acceleration level is important. Advanced vibration isolation techniques can be utilized to actively filter out some of the detrimental frequencies and help in obtaining optimum results. However, the successful application of this technology requires the detailed analysis of candidate fluids experiments to gauge their response to g-jitter and to determine their acceleration sensitivities. Several crystal growth experiments in the Protein Crystal Growth (PCG) area, besides others, are expected to be carried out on future shuttle flights and on Space Station Freedom. The need for vibration isolation systems or components for microgravity science experiments can be expected to grow as experiments and available hardware becomes more complex. This technology will also find increased application as the science community develops an awareness of their specific needs relative to the environment available in manned space missions. Vibration isolation research strives to develop a microgravity environment requirement that defines tolerance limits on the allowable g-level, and provides the required technology to achieve it. This effort will assist in establishing the tolerable acceleration levels for specific fluids experiments. The primary effort is directed towards modeling PCG and the approach undertaken for this investigation is outlined. The objectives of this research are: (1) to computationally determine vibration sensitivity of protein crystal growth experiments; (2) determine if these experiments can benefit from vibration isolation techniques; and (3) provide realistic requirements for vibration isolation technology.

Ramachandran, N.↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
DOE OSTI2020

Modeling strength and failure variability due to porosity in additively manufactured metals

To model and quantify the variability in plasticity and failure of additively manufactured metals due to imperfections in their microstructure, we have developed uncertainty quantification methodology based on pseudo marginal likelihood and embedded variability techniques. We account for both the porosity resolvable in computed tomography scans of the initial material and the sub-threshold distribution of voids through a physically motivated model. Calibration of the model indicates that the sub-threshold population of defects dominates the yield and failure response. Finally, the technique also allows us to quantify the distribution of material parameters connected to microstructural variability created by the manufacturing process, and, thereby, make assessments of material quality and process control.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Review: The Next Steps in Crop Improvement: Adoption of Emerging Strategies to Identify Bottlenecks in Sugar Flux

We report sugar allocation in plants is the fundamental process that transports sugar from source to sink tissues and has a dramatic impact on crop yields. Controlling sugar allocation is required to increase crop yields, as well as biomass for biofuel production. Successful examples have demonstrated that genetic engineering of sugar partitioning offers a promising strategy to achieve this goal. However, improvement has thus far been limited by gaps in understanding of the underlying mechanisms controlling the allocation of sugars. The dynamics of sugar partitioning are minimally predictable under different conditions, between species, or in response to abiotic stresses. Here, we discuss four methodologies that have not been sufficiently exploited for the identification of bottlenecks in sugar flux. Furthermore, we suggest how these strategies can be used and combined to provide the insight needed to maximize crop yields or biomass, especially under conditions of environmental stress.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chain-End Controlled Depolymerization Selectivity in α,α-Disubstituted Propionate PHAs with Dual Closed-Loop Recycling and Record-High Melting Temperature

In this article, within the large poly(3-hydroxyalkanoate) (PHA) family, C3 propionates are much less studied than C4 butyrates, with the exception of α,α-disubstituted propionate PHAs, particularly poly(3-hydroxy-2,2-dimethylpropionate), P3H(Me) 2 P, due to its high melting temperature (T m ~ 230 °C) and crystallinity (~76%). However, inefficient synthetic routes to its monomer 2,2-dimethylpropiolactone [(Me) 2 PL] and extreme brittleness of P3H(Me) 2 P largely hinder its broad applications. Here, we introduce simple, efficient step-growth polycondensation (SGP) of a hydroxyacid or methyl ester to afford P3H(Me) 2 P with low to medium molar mass, which is then utilized to produce lactones through base-catalyzed depolymerization. The ring-opening polymerization (ROP) of the 4-membered lactone leads to high-molar-mass P3H(Me) 2 P, which can be depolymerized by hydrolysis to the hydroxyacid in 99% yield or methanolysis to the hydroxyester in 91% yield, achieving closed-loop recycling via both SGP and ROP routes. Intriguingly, the chain end of the SGP-P3H(Me) 2 P determines the depolymerization selectivity toward 4- or 12-membered lactone formation, while both can be repolymerized back to P3H(Me) 2 P. Through the formation of copolymers P3H(Me/R) 2 P (R = Et, n Pr), PHAs with high tensile strength and ductility, coupled with high barriers to water vapor and oxygen, have been created. Notably, the PHA structure–property study led to P3H( n Pr) 2 P with a record-high T m of 266 °C within the PHA family.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Time Series Modeling of Human Operator Dynamics in Manual Control Tasks

A time-series technique is presented for identifying the dynamic characteristics of the human operator in manual control tasks from relatively short records of experimental data. Control of system excitation signals used in the identification is not required. The approach is a multi-channel identification technique for modeling multi-input/multi-output situations. The method presented includes statistical tests for validity, is designed for digital computation, and yields estimates for the frequency response of the human operator. A comprehensive relative power analysis may also be performed for validated models. This method is applied to several sets of experimental data; the results are discussed and shown to compare favorably with previous research findings. New results are also presented for a multi-input task that was previously modeled to demonstrate the strengths of the method.

Biezad, D. J.↗
NASA NTRS2015

Development and Characterization of a Rate-Dependent Three-Dimensional Macroscopic Plasticity Model Suitable for Use in Composite Impact Problems

Several key capabilities have been identified by the aerospace community as lacking in the material/models for composite materials currently available within commercial transient dynamic finite element codes such as LS-DYNA. Some of the specific desired features that have been identified include the incorporation of both plasticity and damage within the material model, the capability of using the material model to analyze the response of both three-dimensional solid elements and two dimensional shell elements, and the ability to simulate the response of composites composed with a variety of composite architectures, including laminates, weaves and braids. In addition, a need has been expressed to have a material model that utilizes tabulated experimentally based input to define the evolution of plasticity and damage as opposed to utilizing discrete input parameters (such as modulus and strength) and analytical functions based on curve fitting. To begin to address these needs, an orthotropic macroscopic plasticity based model suitable for implementation within LS-DYNA has been developed. Specifically, the Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic plasticity model with a non-associative flow rule. The coefficients in the yield function are determined based on tabulated stress-strain curves in the various normal and shear directions, along with selected off-axis curves. Incorporating rate dependence into the yield function is achieved by using a series of tabluated input curves, each at a different constant strain rate. The non-associative flow-rule is used to compute the evolution of the effective plastic strain. Systematic procedures have been developed to determine the values of the various coefficients in the yield function and the flow rule based on the tabulated input data. An algorithm based on the radial return method has been developed to facilitate the numerical implementation of the material model. The presented paper will present in detail the development of the orthotropic plasticity model and the procedures used to obtain the required material parameters. Methods in which a combination of actual testing and selective numerical testing can be combined to yield the appropriate input data for the model will be described. A specific laminated polymer matrix composite will be examined to demonstrate the application of the model.

Impact↗
DOE OSTI2021

Cross-national analysis of food security drivers: comparing results based on the Food Insecurity Experience Scale and Global Food Security Index

Abstract The second UN Sustainable Development Goal establishes food security as a priority for governments, multilateral organizations, and NGOs. These institutions track national-level food security performance with an array of metrics and weigh intervention options considering the leverage of many possible drivers. We studied the relationships between several candidate drivers and two response variables based on prominent measures of national food security: the 2019 Global Food Security Index (GFSI) and the Food Insecurity Experience Scale’s (FIES) estimate of the percentage of a nation’s population experiencing food security or mild food insecurity (FI ). We compared the contributions of explanatory variables in regressions predicting both response variables, and we further tested the stability of our results to changes in explanatory variable selection and in the countries included in regression model training and testing. At the cross-national level, the quantity and quality of a nation’s agricultural land were not predictive of either food security metric. We found mixed evidence that per-capita cereal production, per-hectare cereal yield, an aggregate governance metric, logistics performance, and extent of paid employment work were predictive of national food security. Household spending as measured by per-capita final consumption expenditure (HFCE) was consistently the strongest driver among those studied, alone explaining a median of 92% and 70% of variation (based on out-of-sample R 2 ) in GFSI and FI , respectively. The relative strength of HFCE as a predictor was observed for both response variables and was independent of the countries used for model training, the transformations applied to the explanatory variables prior to model training, and the variable selection technique used to specify multivariate regressions. The results of this cross-national analysis reinforce previous research supportive of a causal mechanism where, in the absence of exceptional local factors, an increase in income drives increase in food security. However, the strength of this effect varies depending on the countries included in regression model fitting. We demonstrate that using multiple response metrics, repeated random sampling of input data, and iterative variable selection facilitates a convergence of evidence approach to analyzing food security drivers.

42 ENGINEERING↗
DOE OSTI2025

Chemically and Mechanically Recyclable Vitrimers from Carbon Dioxide-Based Polycarbonates

Designing thermoset materials with dynamic crosslinks is an important strategy to mitigate rising global carbon dioxide emission levels. The development of polymers from sustainable feedstocks, with efficient manufacturing methods, for high-value applications, and with circular end-of-use solutions is essential for advancing material technologies. One approach involves exploiting carbon dioxide itself as feedstock to create high performance, sustainable materials, by enchaining 50 mol% CO2 via copolymerization with epoxides to yield polycarbonates. This work describes the synthesis, end-functionalization, and curing of poly(propylene carbonate) (PPC) and poly(cyclohexene carbonate) (PCHC) into beta-hydroxy ester vitrimers. These vitrimers demonstrate the ability to be mechanically reprocessed up to 3 times with retention of the material’s properties through dynamic transesterification exchange reactions. The polycarbonate vitrimers with gel fractions exceeding 90 % exhibit high tensile strength (> 50 MPa) and Young’s modulus (> 2 GPa), achieved by varying repeat unit structure in the polymer backbone from the low Tg PPC to the more rigid high Tg PCHC structures. Owing to an entropically favorable chain back-biting mechanism, the network chains can be cleaved and depolymerized into cyclic small molecules. In the case of PCHC, this process enables repolymerization back to polycarbonates with 69 wt.% CO2 retention through life-cycles. The promising mechanical performance and recyclability of these CO2-based polycarbonate vitrimers indicate their potential for sustainable, high-performance materials, paving the way for future innovations in circular polymer technologies and carbon capture utilization.

36 MATERIALS SCIENCE↗