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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Cristae formation is a mechanical buckling event controlled by the inner mitochondrial membrane lipidome

Cristae are high–curvature structures in the inner mitochondrial membrane (IMM) that are crucial for ATP production. While cristae–shaping proteins have been defined, analogous lipid–based mechanisms have yet to be elucidated. Here, we combine experimental lipidome dissection with multi–scale modeling to investigate how lipid interactions dictate IMM morphology and ATP generation. When modulating phospholipid (PL) saturation in engineered yeast strains, we observed a surprisingly abrupt breakpoint in IMM topology driven by a continuous loss of ATP synthase organization at cristae ridges. We found that cardiolipin (CL) specifically buffers the inner mitochondrial membrane against curvature loss, an effect that is independent of ATP synthase dimerization. To explain this interaction, we developed a continuum model for cristae tubule formation that integrates both lipid and protein–mediated curvatures. This model highlighted a snapthrough instability, which drives IMM collapse upon small changes in membrane properties. We also showed that cardiolipin is essential in low–oxygen conditions that promote PL saturation. These results demonstrate that the mechanical function of cardiolipin is dependent on the surrounding lipid and protein components of the IMM.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Modeling of Transient Heat Pipe Operation

The major goal of this project is to develop mathematical models of heat pipes which can be used to predict transient behavior under normal and adverse conditions. The models and solution techniques are to be formulated so that they can be incorporated into existing NASA structural design codes. The major parameters of interest are heat flux distribution, temperature distribution, working fluid pressure distribution, fluid and containment thermal and mechanical properties and geometry. Normal transient operation is taken to be operating conditions where the capillary structure remains fully wetted. Adverse transient operation occurs when drying, re-wetting, choking, non-continuum flow, thawing, freezing, etc., occur in the internal heat pipe working fluid.

Colwell, G. T.↗
NASA NTRS1986

High resolution observations of the L1551 bipolar outflow

The nearby dark cloud Lynds 1551 contains one of the closest examples of a well-collimated bipolar molecular outflow. This source has the largest angular size of any known outflow and was the first bipolar outflow to be detected. The outflow originates from a low-luminosity young stellar object, IRS-5. Optical and radio continuum observations show the presence of a highly collimated, ionized stellar wind orginating from close to IRS-5 and aligned with the molecular outflow. However, we have little information on the actual mechanism that generates the stellar wind and collimates it into opposed jets. The Very Large Array (VLA) observations indicate that the winds originate within 10(15) cm of IRS-5, unfortunately at a size scale difficult to resolve. For these reasons, observations of the structure and dynamics of the hypersonic molecular gas may provide valuable information on the origin and evolution of these outflows. In addition, the study of the impact of the outflowing gas on the surrounding molecular material is essential to understand the consequence these outflows have on the evolution and star formation history of the entire cloud. Moriarty-Schieven et al. (1986) obtained a oversampled map of the CO emission of a portion of both the blueshifted and redshifted outflows in LI551 using Five College Radio Astronomy Observatory 14 m telescope. The oversampled maps have been reconstructed to an effective angular resolution of 20 arcsec using a maximum entropy algorithm. A continuation of the study of Moriarty-Schieven et al. is presented. The entire L1551 outflow has now been mapped at 12 arcsec sampling requiring roughly 4000 spectra. This data has been constructed to 20 arcsec resolution to provide the first high resolution picture of the entire L1551 outflow. This new data has shown that the blueshifted lobe is more extended than previously thought and has expanded downstream sufficiently to break out of the dense molecular cloud, but the redshifted outflow is still confined within the molecular cloud. Details of the structure and kinematics of the high velocity gas are used to test the various models of the origin and evolution of outflows.

Snell, R.↗
NASA NTRS2016

Application of Interval Predictor Models to Space Radiation Shielding

This paper develops techniques for predicting the uncertainty range of an output variable given input-output data. These models are called Interval Predictor Models (IPM) because they yield an interval valued function of the input. This paper develops IPMs having a radial basis structure. This structure enables the formal description of (i) the uncertainty in the models parameters, (ii) the predicted output interval, and (iii) the probability that a future observation would fall in such an interval. In contrast to other metamodeling techniques, this probabilistic certi cate of correctness does not require making any assumptions on the structure of the mechanism from which data are drawn. Optimization-based strategies for calculating IPMs having minimal spread while containing all the data are developed. Constraints for bounding the minimum interval spread over the continuum of inputs, regulating the IPMs variation/oscillation, and centering its spread about a target point, are used to prevent data over tting. Furthermore, we develop an approach for using expert opinion during extrapolation. This metamodeling technique is illustrated using a radiation shielding application for space exploration. In this application, we use IPMs to describe the error incurred in predicting the ux of particles resulting from the interaction between a high-energy incident beam and a target.

Crespo, Luis G.↗
NASA NTRS2003

The Effect of Chemical Functionalization on Mechanical Properties of Nanotube/Polymer Composites

The effects of the chemical functionalization of a carbon nanotube embedded in a nanotube/polyethylene composite on the bulk elastic properties are presented. Constitutive equations are established for both functionalized and non-functionalized nanotube composites systems by using an equivalent-continuum modeling technique. The elastic properties of both composites systems are predicted for various nanotube lengths, volume fractions, and orientations. The results indicate that for the specific composite material considered in this study, most of the elastic stiffness constants of the functionalized composite are either less than or equal to those of the non-functionalized composite.

Odegard, G. M.↗
DOE OSTI2025

A novel peridynamics-based approach to predict pharmaceutical tablet robustness

The pharmaceutical drug product development process can be greatly accelerated through the use of modeling and simulation techniques to predict the manufacturability and performance of a given formulation. The anticipation and possible mitigation of tablet damage due to manufacturing stresses represents a specific area of interest in the pharmaceutical industry for predicting formulation and tableting performance. While the finite element method (FEM) has been extensively used for predicting the mechanical behavior of powder material in the compaction processes, a shortcoming of the approach is the inherent difficulty to predict discontinuities (e.g., damage or cracking) within a tablet as FEM is a continuum-based approach. In this work, we propose a novel method utilizing peridynamics (PD), a numerical method that can capture discontinuities such as tablet fracture, to predict the evolution of damage and breakage in pharmaceutical tablets. The approach links (1) the finite element method – to elucidate the behavior of powders during die compaction – with (2) the peridynamics modeling technique – to model the discontinuous nature of damage and predict tablet breakage during the critical stages of unloading and ejection from the compression die. This short communication presents a proof of concept including a workflow to calibrate the linked FEM-PD simulation models. Further, it demonstrates promising results from a preliminary experimental validation of the approach. Following further development, this approach could be used to guide the optimization of compression processes through targeted changes to formulation material properties, compression process conditions, and/or tooling geometries to deliver improved process efficiency and tablet robustness.

36 MATERIALS SCIENCE↗
NASA NTRS1992

CO (v = 1-0) emission in the molecular shock regions of OMC-1

Using the new Aerospace spectrometer on the Kuiper Airborne Observatory, we have obtained observations of the molecular shocks associated with OMC-1. Unexpectedly these observations reveal (b = 1-0) emission from CO at 4.6 microns superposed on a strong continuum. Our observations strongly suggest that both the emission feature and the continuum are produced in molecular shocks. Since the (v = 1-0) band of CO is only excited in high-velocity shocks, we may be observing for the first time the primary driving mechanism in these regions. Even if these features are produced by scattering, the characteristics will provide new constraints on the conditions in and the geometry of the shock regions.

Grasdalen, G. L.↗
NASA NTRS2002

Thermomechanical Response Variability of Stiffened Composite Panels

A significant numerical simulation capability now exists for studying the various phenomena associated with the response, failure, and performance of multilayered composite panels and shells subjected to combined pressure, mechanical, and thermal loads. The phenomena involved cover a wide range of length scales from local to global structural response. The modeling approaches used for multilayered panels include micromechanical models, three-dimensional continuum models, quasi-three-dimensional models, and two-dimensional plate and shell models. Within each category a number of models with several levels of sophistication has evolved. The four categories are described in review papers. Despite the extensive literature cited in the afore-mentioned references, only a few studies have been reported on the effects of stiffness discontinuities, such as those associated with an abrupt stiffener termination or dropped plies, on the response of composite panel. Stiffener termination is often necessary in composite aerospace structures to satisfy detailed design requirements, and therefore an understanding and a prediction of its effect on the response and failure of composite panels are desirable. Such a prediction must take into account the fact that current measurement technology does not allow the accurate determination of the material parameters that are used in the analytical models.

Noor, Ahmed K.↗
DOE OSTI2025

Scale Invariance of Hot Spot Formation in TATB High Explosives

Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To this end, we performed multimicron scale all-atom molecular dynamics (MD) simulations of hot spots that form during the collapse of cylindrical pores with diameters between 10 and 300 nm. Our MD simulations show that hot spots formed at pores larger than 20 nm exhibit temperature fields with scale-invariant features for sizes up to at least 300 nm. Through a continuum-based grain-scale modeling framework, we span and extend beyond the size scales currently accessible to MD and find that hot spot scale invariance is a general feature that arises when the mechanical strength is insensitive to strain rate. Finally, our results demonstrate the applicability of all-atom MD to simulate the complicated dynamical evolution of micron-sized systems and bolster confidence in insights from MD simulations of materials that exhibit strength with negligible rate dependence over the relevant intervals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling the Nonlinear Rheology of Polymer Additive Manufacturing

This report summarizes molecular and continuum simulation studies focused on developing physics - based predictive models for the evolution of polymer molecular order during the nonlinear processing flows of additive manufacturing. Our molecular simulations of polymer elongation flows identified novel mechanisms of fluid dissipation for various polymer architectures that might be harnessed to enhance material processability. In order to predict the complex thermal and flow history of polymer realistic additive manufacturing processes, we have developed and deployed a high - performance mesh - free hydrodynamics module in Sandia's LAMMPS software. This module called RHEO – short for Reproducing Hydrodynamics and Elastic Objects – hybridizes an updated - Lagrange reproducing - kernel method for complex fluids with a bonded particle method (BPM) to capture solidification and solid objects in multiphase flows. In combination, our two methods allow rapid, multiscale characterization of the hydrodynamics and molecular evolution of polymers in realistic processing geometries.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Post sunset behavior of the 6300 A atomic oxygen airglow emission

A theoretical model of the 6300 A OI airglow emission was developed based on the assumptions that both the charged and neutral portions of the Earth's upper atmosphere are in steady state conditions of diffusive equilibrium. Intensities of 6300 A OI emission line were calculated using electron density true height profiles from a standard C-4 ionosonde and exospheric temperatures derived from Fabry-Perot interferometer measurements of the Doppler broadened 6300 A emission line shape as inputs to the model. Reaction rate coefficient values, production mechanism efficiencies, solar radiation fluxes, absorption cross sections, and models of the neutral atmosphere were varied parametrically to establish a set of acceptable inputs which will consistently predict 6300 A emission intensities that closely agree with intensities observed during the post-sunset twilight period by an airglow observatory consisting of a Fabry-Perot interferometer and a turret photometer. Emission intensities that can only result from the dissociative recombination of molecular oxygen ions were observed during the latter portion of the observational period. Theoretical calculations indicate that contamination of the 6300 A OI emission should be on the order of or less than 3 percent; however, these results are very sensitive to the wavelengths of the individual lines and their intensities relative to the 6300 A OI intensity. This combination of a model atmosphere, production mechanism efficiencies, and quenching coefficient values was used when the dissociative photoexcitation and direct impact excitation processes were contributing to the intensity to establish best estimates of solar radiation fluxes in the Schumann--Runge continuum and associated absorption cross sections. Results show that the Jacchia 1971 model of the upper atmosphere combined with the Ackerman recommended solar radiation fluxes and associated absorption cross sections produces theoretically calculated intensities that more closely agree with the observed intensities than all the other combinations.

Smith, R. E.↗
NASA NTRS1985

The R Aquarii system at optical and radio wavelengths

New continuum observations of all radio components of the R Aquarii system at 2, 6, and 20 cm are reported which allow determination of polarization properties, integrated flux levels, spectral indices, and hence the emission mechanisms of the individual components. Complementary wide-band optical observations are also reported to help determine the nature and structure of the compact double radio source (CDRS) and the R Aquarii radio jet. The results of these observations are discussed in detail with regard to models currently or previously proposed for the R Aquarii system. It is concluded that the compact H II region spectral index is about +0.6, indicative of a thermal and optically thick expanding wind from the long-period variable. The radio jet emission is shown to be optically thin, thermal, cospatial with optical emission, and stable over the last few years. The CDRS is shown to be an extragalactic background object.

Hollis, J. M.↗
NASA NTRS1986

Mechanics of shear rupture applied to earthquake zones

The mechanics of shear slippage and rupture in rock masses are reviewed. The essential ideas in fracture mechanics are summarized emphasizing the interpretation and relation among the fracture parameters in shear cracks. The slip-weakening model is described. The general formulation of the problem of nonuniform slip distribution in a continuum is covered.

Li, Victor C.↗
DOE OSTI2021

Stress-Dependent Chemo-Mechanical Performance of Amorphous Si Anodes for Li-Ion Batteries upon Lithiation

Alloying-type anodes are significantly governed by their chemo-mechanical performance during the electrochemical cycling. The reaction-induced huge volumetric change of these anodes may cause material degradation and failure under mechanical constraints. Here, we investigate the stress-dependent lithiation behavior of amorphous Si (a-Si) anodes using molecular dynamics simulations. It is indicated that a-Si anodes can sustain higher hydrostatic stress than biaxial/uniaxial ones without the occurrence of mechanical failure. Thermodynamic and electrochemical calculations demonstrate that although the lithiation procedure also affects the thermodynamic stability of a-Si anodes, it is mainly dominated by the external mean stresses. Compressive stress is confirmed to destabilize a-Si anodes and further trigger their capacity fading. Compared with our atomistic simulations, previous continuum models underestimate the open-cell potentials of a-Si anodes, due to their ignored large volumetric deformation at higher stresses and Li concentrations. Finally, this computational study provides the intensive atomic-level understanding of the stress-dependent lithiation behavior of a-Si anodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d eq decreases for θ > 30°, d eq remains unchanged for θ = 30°, and d eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.

Dislocations↗
NASA NTRS1974

The earth as a radio source: The non-thermal continuum

A weak nonthermal continuum, radiated by the earth from energetic electrons in the outer radiation zone, is studied. It is shown that the frequency spectrum of the continuum radiation consists of two components, a trapped component, which is permanently trapped within the magnetosphere at frequencies below the solar wind plasma frequency, and an escaping component which propagates freely away from the earth at frequencies above the solar wind plasma frequency. Direction finding measurements and measurements of the spatial distribution of intensity for both components indicated that the continuum radiation is generated (1) in a broad region which extends through the morning and early afternoon immediately beyond the plasmapause boundary, and (2) over a broad range of latitudes, including the magnetic equator. Possible mechanisms by which this radiation is generated, including gyro-synchrotron radiation from energetic electrons in the outer radiation zone, are discussed.

Gurnett, D. A.↗
DOE OSTI2020

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗