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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Freely jointed chain models with extensible links

We report analytical relations for the mechanical response of single polymer chains are valuable for modeling purposes, on both the molecular and the continuum scale. These relations can be obtained using statistical thermodynamics and an idealized single-chain model, such as the freely jointed chain model. To include bond stretching, the rigid links in the freely jointed chain model can be made extensible, but this almost always renders the model analytically intractable. Here, an asymptotically correct statistical thermodynamic theory is used to develop analytic approximations for the single-chain mechanical response of this model. The accuracy of these approximations is demonstrated using several link potential energy functions. This approach can be applied to other single-chain models, and to molecular stretching in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Assessing continuum plasticity postulates with grain stress and local strain measurements in triaxially compressed sand

Critical state and continuum plasticity theories have been used in research and engineering practice in soil and rock mechanics for decades. These theories rely on postulated relationships between material stresses and strains. Some classical postulates include coaxiality between stress and strain rates, stress–dilatancy relationships, and kinematic assumptions in shear bands. Although numerical and experimental data have quantified the strains and grain kinematics in such experiments, little data quantifying grain stresses are available. Here, we report the first-known grain stress and local strain measurements in triaxial compression tests on synthetic quartz sands using synchrotron X-ray tomography and 3D X-ray diffraction. We use these data to examine the micromechanics of shear banding, with a focus on coaxiality, stress-dilatancy, and kinematics within bands. Our results indicate the following: 1) elevated deviatoric stress, strain, and stress ratios in shear bands throughout experiments; 2) coaxial principal compressive stresses and strains throughout samples; 3) significant contraction along shear bands; 4) vanishing volumetric strain but nonvanishing stress fluctuations throughout samples at all stages of deformation. Our results provide some of the first-known in situ stress and strain measurements able to aid in critically evaluating postulates employed in continuum plasticity and strain localization theories for sands.

42 ENGINEERING↗

DOE OSTI2024

Plant-specific microbial diversity facilitates functional redundancy at the soil-root interface

Abstract Aims Plant-specific microbial diversity reflecting host-microbe coevolution was frequently shown at the structural level but less on the functional scale. We studied the microbiome of three compartments at the soil root interface (root endosphere, rhizosphere, bulk soil) of medicinal plants cultivated under organic management in Egypt. The study aimed to examine the impact of the rhizosphere on microbial community composition and diversity in desert agricultural soil, as well as to identify specific functions associated with the rhizosphere. Methods The microbiome community structure, diversity, and microbial functioning were evaluated through the utilization of 16S rRNA gene amplicon and shotgun metagenome sequencing. Results We found the typical rhizosphere effect and plant-species-specific enrichment of bacterial diversity. The annual plants Calendula officinalis and Matricaria chamomilla ( Asteraceae ) were more similar than the perennial Solanum distichum ( Solanaceae ). Altogether, plant species explained 50.5% of the variation in bacterial community structures in the rhizosphere. Our results indicate a stronger effect of the plant species in terms of modulating bacterial community structures in the rhizosphere than in root endosphere samples. The plant-driven rhizosphere effect could be linked to redundant plant beneficial functions in the microbiome, while enrichment of specific genes related to amino acid ion transport and metabolism, carbohydrate transport and metabolism, defense mechanisms, and secondary metabolites biosynthesis were more specific. Conclusions The study explores the microbiome continuum at the soil-root interface of medicinal plant species, revealing significant bacterial community structure shifts and plant specificity. The study provides insights into the essential microbiome components contributing to rhizosphere functionality.

Wicaksono, Wisnu Adi (ORCID:0000000215561981)↗

DOE OSTI2023

Pore-scale simulation of multiphase flow and reactive transport processes involved in geologic carbon sequestration

Multiphase flow and reactive transport are two essential physicochemical processes that govern the effectiveness of geological carbon sequestration (GCS). The interaction and feedback among different phases and components during intricate physicochemical processes hold great significance in understanding CO 2 sequestration. Pore-scale simulations can account for multiphase flow and reactive transport processes in porous media and obtain spatial distributions of parameters (density, velocity, concentration, etc.) in the pore space as well as their temporal evolutions. This proves especially valuable considering that experiments can be hindered by constraints in spatial and temporal resolution. The comprehensive insights garnered from pore-scale research can be leveraged for continuum modeling using the representative elementary volume (REV) concept. In this contribution, four sequential mechanisms of CO 2 -brine-rock interaction in three zones delineated by CO 2 saturation are elaborated to elucidate complicated physicochemical processes involved in GCS, which are followed by general descriptions of mathematical equations and pore-scale numerical methods. In addition, as interested and commonly encountered processes, leakage risks during GCS and CO 2 -enhanced oil recovery (CO 2 -EOR) processes are presented. The existing challenges and future directions are discussed for both the performance of the pore-scale models and the current gaps in the field of GCS. Importantly, we expect that this review will prove beneficial for researchers interested in pore-scale simulations, GCS, and related disciplines.

58 GEOSCIENCES↗

DOE OSTI2024

Evaluating the Role of Metastable Surfaces in Mechanochemical Reduction of Molybdenum Oxide

Mechanochemistry and mechanocatalysis are gaining increasing attention as environmentally friendly chemical processes because of their solvent-free nature and scalability. Significant effort has been devoted for studying continuum-scale phenomena in mechanochemistry, such as temperature and pressure gradients, but the atomic-scale mechanisms remain relatively unexplored. In this work, we focus on the mechanochemical reduction of MoO3 as a case study. We use experimental techniques to determine the mechanochemical reduction conditions and density functional theory (DFT) simulations to establish an atomistic framework for identifying the metastable surfaces that are most likely to enable this process. Our results show that metastable surfaces can significantly lower or remove thermodynamic barriers for surface reduction and that kinetic energy from milling can facilitate the formation of metastable surfaces that have high surface fracture energies and are not thermally accessible. These findings indicate that metastable surfaces are an important aspect of mechanochemistry along with hot spots and other continuum-scale phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Using spin alignment of inelastically excited nuclei in fast beams to assign spins: The spectroscopy of 13 O as a test case

Excited states in O 13 were investigated using inelastic scattering of an E / A = 69.5 MeV O 13 beam off of a Be 9 target. The excited states were identified in the invariant-mass spectra of the decay products. Both single-proton and sequential two-proton decays of the excited states were examined. Furthermore, for a number of the excited states, the protons were emitted with strong anisotropy where emissions transverse to the beam axis are favored. The measured proton-decay angular distributions were compared to predictions from distorted-wave Born-approximation calculations of the spin alignment which was shown to be largely independent of the excitation mechanism. The deduced O 13 level scheme is compared to ab initio no-core shell model with continuum predictions. The lowest-energy excited states decay isotropically consistent with predictions of strong proton 1 s 1 / 2 structure. Above these states in the level scheme, we observed a number of higher-spin states not predicted within the model. Possibly these are associated with rotational bands built on deformed cluster configurations predicted by antisymmetrized molecular dynamics calculations. The spin alignment mechanism is shown to be useful for making spin assignments and may have widespread use.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1977

An electrostatically driven surface for flexible wall drag reduction studies

This paper describes the theoretical analysis, experimental development and surface motion data from an electrostatically driven flexible wall capable of producing high frequency, large amplitude, short wavelength standing wave motions. The driven wall was developed for use in studying flexible wall-turbulent boundary layer interactions. The theoretical analysis considers the coupled electrochemical system using a continuum model. For the system under consideration the electrical field is uncoupled from the mechanical system leading to a simplified analysis. The structural problem is a non-linear (moderately) large amplitude problem and details of the analysis are presented. Surface motion measurements, made using a modified schlieren type optical system, are discussed and details of the surface motion under different excitations are presented. Fair agreement is obtained between experimental measurements and theoretical calculations.

Weinstein, L. M.↗

NASA NTRS1988

Effect of microstructural damage on ply stresses in laminated composites

The mechanisms involved in damage and failure of laminated orthotropic composites are investigated theoretically. The continuum model developed accounts for both matrix cracks and interply delamination using second-order tensor-valued internal-state variables based on the locally averaged microcrack dynamics. The derivation of the model is given in detail, and numerical results for sample problems are presented in extensive graphs and tables. The model is shown to be effective in predicting stresses at the ply level, and significant damage-induced decreases in laminate stress states are found.

Allen, D. H.↗

NASA NTRS1991

Scale selection and propagation of wave-CISK with conditional heating

Analytic solutions are derived for simple models of equatorial wave-CISK with conditional (positive-only) heating. Conditional heating favors an unstable mode having a single wet region of infinitesimal width. This result helps explain model simulations of tropical superclusters and intraseasonal oscillations. Mechanisms of scale selection and propagation are discussed, and the model is generalized to include evaporation-wind feedback, multiple vertical-mode CISK, and scale-dependent damping. The first two mechanisms cause zonal propagation, without scale selection. Scale-dependent damping breaks the inviscid continuum (wherein modes exist as a continuous function of wet region width) into discrete modes with unique horizontal structure and phase speed. Results are contrasted with the hierarchy of scales in observed intraseasonal oscillations.

Dunkerton, Timothy J.↗

DOE OSTI2025

exoALMA. XI. ALMA Observations and Hydrodynamic Models of LkCa 15: Implications for Planetary Mass Companions in the Dust Continuum Cavity

In the past decade, the Atacama Large Millimeter/submillimeter Array (ALMA) has revealed a plethora of substructures in the disks surrounding young stars. These substructures have several proposed formation mechanisms, with one leading theory being the interaction between the disk and newly formed planets. In this Letter, we present high angular resolution ALMA observations of LkCa 15’s disk that reveal a striking difference in dust and CO emission morphology. The dust continuum emission shows a ringlike structure characterized by a dust-depleted inner region of ~40 au in radius. Conversely, the CO emission is radially smoother and shows no sign of gas depletion within the dust cavity. We compare the observations with models for the disk–planet interaction, including radiative transfer calculation in the dust and CO emission. This source is particularly interesting, as the presence of massive planets within the dust cavity has been suggested based on previous near-IR observations. We find that the level of CO emission observed within the dust cavity is inconsistent with the presence of planets more massive than Jupiter orbiting between 10 and 40 au. Instead, we argue that the LkCa 15 innermost dust cavity might be created either by a chain of low-mass planets or by other processes that do not require the presence of planets.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2014

Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.

Saether, Erik↗

DOE OSTI2024

Multiscale modeling-enabled design of multifunctional composites

This study aims to create a comprehensive model that considers multiple scales and physics for predicting the electromechanical behavior of fiber-reinforced composites enhanced with barium titanate (BaTiO3). In our earlier work, we have demonstrated that depositing BaTiO3 microparticles of 200-nm-diameter, on fiber surfaces during fiber-reinforced composite fabrication enhances mechanical strength, passive self-sensing, and energy harvesting properties. The key is to carefully control the microparticle concentration to prevent agglomeration. Since the particles are micron-sized, understanding how agglomeration affects the composites' electromechanical properties is crucial for guiding such multifunctional materials’ design. This study introduces a micromechanics-based approach to explore the impact of microparticle dispersion on the bulk composites' electromechanical properties. Insights gained from this investigation are applied in experiments, enabling accurate predictions of mechanical and self-sensing responses in BaTiO3-enhanced fiber-reinforced composites. Micro-level findings from this computational approach can be integrated into larger continuum models to comprehensively capture the electromechanical behavior of the composite structures at bulk scale. The proposed model is validated by comparing predictions with experimental results, accounting for the nonlinear mechanical and electromechanical behaviors of constituent materials. Consequently, this computational model serves as a digital platform for efficiently designing multifunctional composites.

Gupta, Sumit↗

DOE OSTI2024

Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster–continuum solvation

A tiered forcefield/semiempirical/meta-GGA pipeline together with a thermodynamic scheme designed with error cancellation in mind was developed to calculate binding energies of [2.2.2] cryptate complexes of mono- and divalent cations. Stable complexes of Na, K, Rb, Ca, Zn and Pb were generated, revealing consistent cation–N lengths but highly variable cation–O lengths and an amine stacking mechanism potentially augmenting the cation size selectivity. Metadynamics, used for searching the high-dimensional potential energy surface, together with a cluster–continuum model for affordable – yet accurate – solvation modeling, enabled the discovery of more stable geometries than those previously reported. Similar solvation energy curve shapes for lone vs. coordinated ions enabled rapid solvation convergence via the cancellation of errors stemming from finite cluster sizes. In conclusion, an R 2 of 0.850 vs. experimental aqueous binding energies was obtained, validating this scheme as the backbone of a high-throughput workflow for chelator design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Lithographic crystallinity regulation in additive fabrication of thermoplastics (CRAFT)

For semicrystalline polyolefin thermoplastics, the balance between interconnected ordered crystalline and disordered amorphous regions is paramount to their performance and processability. However, contemporary manufacturing strategies, from injection molding to three-dimensional (3D) printing, result in monolithic objects, unable to spatially encode crystallinity. We develop a light-based approach for fabricating mechanically robust polyolefin thermoplastics with microscopic control over crystallinity in 3D space. Light dosage governs polymer stereochemistry giving access to a continuum of materials, from strong rigid plastics, such as high-density polyethylene, to more extensible materials akin to low-density polyethylene, all at the flick of a switch. Leveraging this finding in lithographic grayscale 3D printing enables rapid multimaterial fabrication with voxel-level control over optical and mechanical properties, opening avenues in information storage, soft robotics, and energy damping.

36 MATERIALS SCIENCE↗

NASA NTRS2007

Monitoring the Violent Activity from the Inner Accretion Disk of the Seyfert 1.9 Galaxy NGC 2992 with RXTE

We present the results of a one year monitoring campaign of the Seyfert 1.9 galaxy NGC 2992 with RXTE. Historically, the source has been shown to vary dramatically in 2-10 keV flux over timescales of years and was thought to be slowly transitioning between periods of quiescence and active accretion. Our results show that in one year the source continuum flux covered almost the entire historical range, making it unlikely that the low-luminosity states correspond to the accretion mechanism switching off. During flaring episodes we found that a highly redshifted Fe K line appears, implying that the violent activity is occurring in the inner accretion disk, within 100 gravitational radii of the central black hole. We also found that the Compton y parameter for the X-ray continuum remained approximately constant during the large amplitude variability. These observations make NGC 2992 well-suited for future multi-waveband monitoring, as a test-bed for constraining accretion models.

Mruphy, Kendrah D.↗

DOE OSTI2025

On the bulk compaction of brittle granular materials, Part II: Representing interparticle comminution by K COMP

An applied and empirical compaction fracture resistance parameter, K COMP , was developed to represent the compression-induced interparticle-comminution response of granular brittle materials (e.g., ceramic or glass particles). The development of K COMP is an outcome from Part I of this three-paper series. The K COMP represents a continuum response of compaction fracture resistance and was adapted from established Griffith linear elastic fracture mechanics theory. From that, the K COMP relates macroscopically applied compressive stress to a corresponding inverse-square-root representative particle size, where the latter is estimated from an entire particle size distribution or specific surface area measurement. In conclusion, the K COMP value was not constant over a wide range of stresses for all examined brittle granular materials, and this is indicative of a change in the dominant mode of permanent deformation at higher compaction stresses.

brittle↗

DOE OSTI2020

Field theories with a vector global symmetry

Motivated by recent discussions of fractons, we explore nonrelativistic field theories with a continuous global symmetry, whose charge is a spatial vector. We present several such symmetries and demonstrate them in concrete examples. They differ by the equations their Noether currents satisfy. Simple cases, other than the translation symmetry, are an ordinary (relativistic) one-form global symmetry and its nonrelativistic generalization. In the latter case the conserved charge is associated with a codimension-one spatial manifold, but it is not topological. More general examples involve charges that are integrated over the entire space. We also discuss the coupling of these systems to gauge fields for these symmetries. We relate our examples to known continuum and lattice constructions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗