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At least 1,135 records · Page 63

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Counterintuitive Compatibilization of Poly(-Valerolactone) and Poly(L-Lactic Acid) by Statistical Copolymers toward Compostable and Recyclable Packaging

Poly(δ-valerolactone) (PVL) and poly(l-lactic acid) (PLLA) are bioderivable, compostable, and chemically recyclable plastics with synergistic properties for addressing plastic waste accumulation in receiving environments. Though recyclable-by-design polymers often fall short of competing with incumbent materials, blending affords a means to leverage individual component strengths toward ideal tunable properties. Polymer blends are often immiscible, but a range of methodologies are available to promote mixing. Here, we report on the compatibilization of 9 immiscible PVL and PLLA blends with three different compatibilization agents: thermoplastic starch, synthesized PVL-co-PLLA statistical copolymers (SCPs), and synthesized PVL-b-PLLA block-type copolymers. Resulting degrees of compatibilization are observed through scanning electron microscopy, corroborated by thermal and mechanical analyses monitoring performance as a function of microdomain size. Small-angle and wide-angle X-ray scattering experiments are conducted to observe the influence of compatibilizers on individual crystalline phases to further elucidate material behavior. Molecular dynamics simulations provide key insights into the interfacial interactions between homopolymers and compatibilizers. Finally, a suite of end-of-life avenues is established by biodegradation in industrial composting conditions, chemical recycling by deconstruction to hydroxymethyl esters, and direct chemical depolymerization to lactone precursors in mixed feed. Overall, we highlight several promising blends and the counterintuitive SCP compatibilization phenomenon toward high-performance, sustainable materials.

Compatibilization, copolymer compatibilizer, bio-b↗

NASA NTRS2011

Process to create simulated lunar agglutinate particles

A method of creating simulated agglutinate particles by applying a heat source sufficient to partially melt a raw material is provided. The raw material is preferably any lunar soil simulant, crushed mineral, mixture of crushed minerals, or similar material, and the heat source creates localized heating of the raw material.

Gustafson, Robert J.↗

DOE OSTI2024

Developing and Running Quantum Algorithms for Chemistry and Materials (QAChMat) (Final Technical Report)

The goal of the project is to design, develop, and execute new computational methods on practical quantum computing platforms to simulate hard problems in chemical and materials sciences. We exploited the two leading quantum computing platforms of trapped atomic ion and superconducting qubits, established in laboratories at Duke University and the University of Maryland, to discover new simulation and computational methods for the study of quantum chemistry and materials.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Characterization of Space Environmental Effects on Candidate Solar Sail Material

The National Aeronautics and Space Administration's (NASA) Marshall Space Flight Center (MSFC) is concentrating research into the utilization of photonic materials for spacecraft propulsion. Spacecraft propulsion, using photonic materials, will be achieved using a solar sail. A solar sail operates on the principle that photons, originating from the sun, impart pressure to the sail and therefore provide a source for spacecraft propulsion. The pressure imparted to a solar sail can be increased, up to a factor of two if the sunfacing surface is perfectly reflective. Therefore, these solar sails are generally composed of a highly reflective metallic sun-facing layer, a thin polymeric substrate and occasionally a highly emissive back surface. The Space Environmental Effects Team, at MSFC, is actively characterizing candidate solar sail material to evaluate the thermo-optical and mechanical properties after exposure to radiation environments simulating orbital environments. This paper describes the results of three candidate materials after exposure to a simulated Geosynchronous Transfer Orbit (GTO). This is the first known characterization of solar sail material exposed to space simulated radiation environments. The technique of radiation dose versus material depth profiling was used to determine the orbital equivalent exposure doses. The solar sail exposure procedures and results of the material characterization will be discussed.

Edwards, David↗

NASA NTRS1987

Durability characterization of ceramic materials for gas turbines

The strength retention of ceramic materials during extended high-temperature cyclic exposure is critical to their widespread application in gas turbine engines. During a continuing NASA funded program initated in 1979, reaction bonded silicon nitride (RBSN), sintered silicon carbide (SSC), reaction sintered silicon carbide (RSSC), and sintered silicon nitride (SSN) materials were evaluated following simulated gas turbine engine exposures. Exposures were performed by cycling specimens five times per hour between a high velocity burner discharge and a rapid air quench. The retained flexural strengths were determined following up to 3500 hours of exposure at temperatures up to 1370 C. Post-exposure strengths have been correlated with fractography and surface examination using SEM. Results illustrate excellent strength retention of SSC materials after 3500 hours of exposure to 1370 C. At 1200 C, RBSN and RSSC also demonstrate significant strength retention. Although SSN materials typically suffer significant strength losses during exposures at 1200 C, a new composition, which has improved high-temperature strength, also shows improved durability. In the majority of the materials, strength loss is typically associated with flaw formation in the protective SiO2 layer.

Carruthers, W. D.↗

DOE OSTI2020

Scale bridging damage model for quasi-brittle metals informed with crack evolution statistics

Computationally efficient methods for bridging length scales, from highly resolved micro/meso-scale models that can explicitly model crack growth, to macro-scale continuum models that are more suitable for modeling large parts, have been of interest to researchers for decades. In this work, an improved brittle damage model is presented for the simulation of dynamic fracture in continuum scale quasi-brittle metal components. Crack evolution statistics, including the number, length, and orientation of individual cracks, are extracted from high-fidelity, finite discrete element method (FDEM) simulations and used to generate effective material moduli that reflect the material’s damaged state over time. This strategy allows for the retention of small-scale physical behaviors such as crack growth and coalescence in continuum scale hydrodynamic simulations. However, the high-fidelity simulations required to generate the crack statistics are computationally expensive. Thus, steps were taken to produce a flexible constitutive model to reduce the number of costly high-fidelity simulations needed to produce accurate results. A new stress based degradation criterion is introduced for the degradation of individual material zones. This allows for the development of a heterogeneous damage distribution within the bulk material. Then a flow stress model is added to the hydrodynamic simulation to account for plasticity in quasi-brittle materials. As a result, the effective moduli model can be applied to a larger range of materials. The effective moduli constitutive model is used to simulate beryllium flyer plate experiments. The results from the continuum scale simulations using statistics from a single high-fidelity simulation are found to be in excellent agreement with numerical and experimental velocity interferometer data. The same set of crack statistics are used to extrapolate the results of a higher rate flyer plate case using the effective moduli model. In conclusion, the extension of this model to higher rate cases shows promise for further reducing the number of costly high-fidelity simulations needed to generate crack statistics.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Characterization and Analysis of Triaxially Braided Polymer Composites under Static and Impact Loads

In order to design impact resistant aerospace components made of triaxially-braided polymer matrix composite materials, a need exists to have reliable impact simulation methods and a detailed understanding of the material behavior. Traditional test methods and specimen designs have yielded unrealistic material property data due to material mechanisms such as edge damage. To overcome these deficiencies, various alternative testing geometries such as notched flat coupons have been examined to alleviate difficulties observed with standard test methods. The results from the coupon level tests have been used to characterize and validate a macro level finite element-based model which can be used to simulate the mechanical and impact response of the braided composites. In the analytical model, the triaxial braid unit cell is approximated by using four parallel laminated composites, each with a different fiber layup, which roughly simulates the braid architecture. In the analysis, each of these laminated composites is modeled as a shell element. Currently, each shell element is considered to be a smeared homogeneous material. Simplified micromechanics techniques and lamination theory are used to determine the equivalent stiffness properties of each shell element, and results from the coupon level tests on the braided composite are used to back out the strength properties of each shell element. Recent improvements to the model include the incorporation of strain rate effects into the model. Simulations of ballistic impact tests have been carried out to investigate and verify the analysis approach.

Goldberg, Robert K.↗

DOE OSTI2026

Machine learning inversion of interatomic force constants from single-crystal inelastic neutron scattering

Atomic vibrations govern many macroscopic properties of materials, but experiments to comprehensively probe them remain challenging. Inelastic neutron scattering (INS) is a powerful technique to map phonon dispersions in crystals, especially when leveraging modern time-of-flight (ToF) spectrometers with large detectors. However, efficiently and robustly extracting interatomic force constants (FCs) parameterizing phonon dynamics from experimental spectra remains a bottleneck due to the complexity and high dimensionality of ToF INS datasets. Here, we present a machine learning approach for the direct inversion of FCs from single-crystal INS measurements. The framework leverages synthetic training data generated using universal machine-learned force fields and an efficient physics-based forward model. We benchmark two neural architectures–one emphasizing structured latent representation learning and the other direct, supervised spectral regression–across simulated datasets for two materials under idealized and noisy conditions. The latent-representation model is subsequently applied to experimental single-crystal INS data on germanium. The model is shown to reproduce FCs derived from both first-principles simulations and from iterative optimization, and furthermore achieves reliable inference even from sparse, single-orientation measurements representing short data acquisitions. Analysis of the learned latent space reveals semantically continuous and physically interpretable encodings that support strong cross-domain generalization. By bridging theoretical and experimental domains, we establish a path toward rapid inversion of experimental spectra and data-driven interpretation of temperature-dependent lattice dynamics.

42 ENGINEERING↗

NASA NTRS2005

Processing of Lunar Soil Simulant for Space Exploration Applications

NASA's long-term vision for space exploration includes developing human habitats and conducting scientific investigations on planetary bodies, especially on Moon and Mars. Processing and utilization of planetary in-situ resources is recognized as an important element of this vision since it can minimize the level of up-mass that will have to be transported from earth to the planetary bodies. Within this scope and context, we have undertaken a general effort aimed primarily at extracting and refining metals, developing glass, glass-ceramic, or traditional ceramic type materials using lunar soil simulants. In this paper we will present preliminary results on our effort on simultaneous carbothermal reduction of oxides for elemental extraction and zone refining for obtaining high purity metals. In additions we will demonstrate the possibility of developing glass fibers as reinforcement agents for planetary habitat construction, glasses for fixing nuclear waste from potential nuclear power generators, and glasses for magnetic applications. The paper will also include initial thermal characterization of the glasses produced from lunar simulant. Compositional analysis of processed samples will be presented.

Sen, Subhayu↗

NASA NTRS2005

Effect of Impact Location on the Response of Shuttle Wing Leading Edge Panel 9

The objective of this paper is to compare the results of several simulations performed to determine the worst-case location for a foam impact on the Space Shuttle wing leading edge. The simulations were performed using the commercial non-linear transient dynamic finite element code, LS-DYNA. These simulations represent the first in a series of parametric studies performed to support the selection of the worst-case impact scenario. Panel 9 was selected for this study to enable comparisons with previous simulations performed during the Columbia Accident Investigation. The projectile for this study is a 5.5-in cube of typical external tank foam weighing 0.23 lb. Seven locations spanning the panel surface were impacted with the foam cube. For each of these cases, the foam was traveling at 1000 ft/s directly aft, along the orbiter X-axis. Results compared from the parametric studies included strains, contact forces, and material energies for various simulations. The results show that the worst case impact location was on the top surface, near the apex.

Lyle, Karen H.↗

NASA NTRS1998

Simulated Solar Flare X-Ray and Thermal Cycling Durability Evaluation of Hubble Space Telescope Thermal Control Candidate Replacement Materials

During the Hubble Space Telescope (HST) second servicing mission (SM2), astronauts noticed that the multilayer insulation (MLI) covering the telescope was damaged. Large pieces of the outer layer of MLI (aluminized Teflon fluorinated ethylene propylene (Al-FEP)) were torn in several locations around the telescope. A piece of curled up Al-FEP was retrieved by the astronauts and was found to be severely embrittled, as witnessed by ground testing. Goddard Space Flight Center (GSFC) organized a HST MLI Failure Review Board (FRB) to determine the damage mechanism of FEP in the HST environment, and to recommend replacement insulation material to be installed on HST during the third servicing mission (SM3) in 1999. Candidate thermal control replacement materials were chosen by the FRB and tested for environmental durability under various exposures and durations. This paper describes durability testing of candidate materials which were exposed to charged particle radiation, simulated solar flare x-ray radiation and thermal cycling under load. Samples were evaluated for changes in solar absorptance and tear resistance. Descriptions of environmental exposures and durability evaluations of these materials are presented.

deGroh, Kim K.↗

DOE OSTI2021

Laser ablation spectrometry for studies of uranium plasmas, reactor monitoring, and spent fuel safety

Nuclear security is one of the defining challenges of our time. Nuclear threats range from deliberate dispersal of radioactive material to contaminate the vital infrastructure to diversion and smuggling of special nuclear material for clandestine nuclear programs and nuclear terrorism, respectively. There is an associated need to develop and sustain the nuclear forensics capabilities, which requires the understanding of complex processes that occur in plasmas of nuclear materials. The area of nuclear safety has seen a resurgence of public interest, and there is a concomitant need to safely store used nuclear fuel and detect structural material failure in nuclear power systems, especially in innovative reactor designs envisioned for future adoption. Laser-produced plasmas are complicated extreme environments that can generate intense and rich, highly specific signatures of nuclear and radiological materials, which can then be explored in a wide range of applications. They include interdiction and rapid detection of nuclear materials, including their isotopic composition, detection over long distances, laboratory simulation of weapons effects, monitoring the condition of structural materials in dry cask storage containers, and novel instrumentation for nuclear power systems. We present a compilation of recent representative examples of the application of laser spectroscopy, and laser-induced breakdown spectroscopy in particular, to nuclear safety and security problems. A case is made that spectroscopic techniques based on laser-produced plasmas offer complementary, and sometimes unique, capabilities that motivate the continued exploration of their efficient production and understanding of the signatures they produce

(020.3260) Isotope shifts, (140.3440) Laser-induce↗

NASA NTRS2009

Progress of the NASA/USGS Lunar Regolith Simulant Project

Beginning in 2004 personnel at MSFC began serious efforts to develop a new generation of lunar simulants. The first two products were a replication of the previous JSC-1 simulant under a contract to Orbitec and a major workshop in 2005 on future simulant development. Beginning in 2006 the project refocused its efforts and approached simulant development in a new and more comprehensive manner, examining new approaches in simulant development and ways to more accurately compare simulants to actual lunar materials. This led to a multi-year effort with five major tasks running in parallel. The five tasks are Requirements, Lunar Analysis, Process Development, Feed Stocks, and Standards. Major progress has been made in all five areas. A substantial draft of a formal requirements document now exists and has been largely stable since 2007. It does evolve as specific details of the standards and Lunar Analysis efforts proceed. Lunar Analysis has turned out to be vastly more difficult than anticipated. After great effort to mine existing published and gray literature, the team has realized the necessity of making new measurements of the Apollo samples, an effort that is currently in progress. Process development is substantially ahead of expectations in 2006. It is now practical to synthesize glasses of appropriate composition and purity. It is also possible to make agglutinate particles in significant quantities. A series of minerals commonly found on the Moon has been synthesized. Separation of mineral constituents from starting rock material is also proceeding. Customized grinding and mixing processes have been developed and tested are now being documented. Identification and development of appropriate feedstocks has been both easier and more difficult than anticipated. The Stillwater Mining Company, operating in the Stillwater layered mafic intrusive complex of Montana, has been an amazing resource for the project, but finding adequate sources for some of the components remains a difficult problem. For example the ratio of clino- to ortho-pyroxenes in the Stillwater is not an exact match for lunar materials. One of the sources being examined as an alternative pyroxene source is the Bushveld Complex in South Africa. Standards have been a major success for the project. The Figure of Merit algorithms have been created, tested, and are being considered for an ISO standard. Agreement has been reached in the community about how to make many of the critical measurements. There remains much work to do: (1) driving down the cost of simulants remains a major obstacle; (2) documentation and cost data analysis have not kept up with progress; (3) educating users in the complexity of the lunar regolith and the use of simulants remains a major task. In summary the project has made enormous progress and is successfully placing simulant development and use on a rigorous, scientifically defensible, engineering basis.

Rickman, Doug↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials (3MDCP)

Carbon and phenolic fibers are commonly used in ablative thermal protection materials, such as 3-dimensional Mid-Density Carbon Phenolic (3MDCP), a 3D-woven composite comprised of mixed-fiber yarn bundles. Predicting the micro-mechanical response and fracture of twisted yarns composed of brittle and ductile fibers requires a modeling approach that captures per-fiber yielding, fiber fracture, and inter-fiber friction and contact. This work presents an extended bonded particle model (BPM) for discrete element method (DEM) simulation of fiber and yarn mechanics, implemented in LAMMPS. The model builds on the incremental bond formulation of Guo et al. and introduces a piecewise elasto-plastic constitutive law for axial extension, enabling representation of fibers that yield before failure. 3MDCP yarns were constructed using measured fiber radius distributions and helical twist geometry. Tensile simulations of single-ply 3MDCP yarns show good agreement with vender stress–strain results. Fiber breakage models also show details on yarn breakage propagration, centered radially in the yarn. Yarn breakage of multi-ply 3MDCP also matched experimental observations in per-ply breakage; however, predicted yarn breakage strength were found higher than experimental observations.

Woven↗

NASA NTRSDate not supplied

Simulations of Yarn Micro-Mechanics of Woven Heat Shield Materials

Discrete Element Method↗

NASA NTRS2010

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Hsu, Su-Yuen↗

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 OSTI2022

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM + ][BF$_4^–$]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

The capacitance of nanoporous carbon electrode materials is dictated by the physical interactions with electrolyte ions and molecules at the accessible interior electrode surface. While significant progress has been made in designing and synthesizing carbon materials with well-defined and relatively homogeneous nanoporosity, the majority of materials remain heterogeneous, and the resulting properties reflect an average over this distribution. In this regard, computer simulations can be a valuable tool to predict or validate structure/property relationships by systematically investigating well-defined, model electrode morphologies. In this work, we utilize fixed-voltage molecular dynamics simulations to predict structure/capacitance relationships for five different model morphologies of carbon nanotube/graphene (CNT/G) composite electrodes with 1-butyl-3-methylimidazolium tetrafluoroborate/acetonitrile electrolyte. The CNT/G electrode models are inspired by experimental “layer-by-layer” syntheses and strike a balance between realism and computational tractability. Comparison between different model electrode architectures elucidates important structure/property relationships. We find that CNT/graphene contact points serve as “hot spots” with significantly enhanced charge separation relative to the rest of the electrode. Furthermore, we demonstrate a specific nanoconfinement motif that provides substantial 3–4$\times$ enhancement of local capacitance, resulting in a ~40% increase of the total electrode differential capacitance. Because the accessible surface area of the model CNT/G electrodes is precisely determined, a comparison of per-area capacitance across systems is unambiguous. Our results thus complement a prior computational demonstration of capacitance enhancement in nanoconfinement while elucidating additional interaction motifs at CNT/G electrochemical interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗