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DOE OSTI2022

Microbial Curing of Cement for Energy Applications

Rutgers University, Lawrence Livermore National Laboratory, and the University of Arizona executed this program over 36 months with a 4-Task Program: (M1)-Microbial Engineering (M2)-Microstructure Modelling, (M3) Cement and Concrete Formulation, (M4)-Techno-economic analysis (TEA) and lifecycle assessment (LCA). This program developed a new carbonate cement concrete manufacturing process called microbial curing (MBC). MBC utilizes in-situ microbial production of CO 2 that dissolves into pore-bound water to carbonate a cementitious material creating a bonding matrix of CaCO 3 and SiO 2 that hardens and densifies the material. This is the first work of this type where calcium silicate was used in microbial studies. All other work reported in the literature always used a soluble form of calcium. This final report describes the work done in the final quarter, the best procedures and results, and the final techno-economic and lifecycle analyses. This quarter, we cast and cured twenty-five (4”x8”) cylinder samples. The compressive strength, split tensile, Young’s modulus, chloride permeability, and creep measurements were performed. These measurements demonstrated that MBC of calcium silicate concrete exhibits scaling problems due to the escape of ammonia gas, a product of the microbial reaction to generate CO 2 . As curing proceeds, the ability for the gas to escape from within the cylinder is restricted by the outer cylindrical portions densifying, making the outer portion highly impermeable to gas flow. In contrast, the small samples cured are uniformly cured, forming materials whose mechanical properties are 7x better than the large samples. This problem needs to be solved before this technology can be commercialized. The techno-economic and lifecycle analyses indicate that the technology developed in this program exhibits a significant opportunity to reduce the cost of cement and CO 2 emissions associated with concrete, provided the curing issue associated with larger samples can be addressed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

On the Strong Convergence of Forward-Backward Splitting in Reconstructing Jointly Sparse Signals

We consider the problem of reconstructing an infinite set of sparse, finite-dimensional vectors, that share a common sparsity pattern, from incomplete measurements. This is in contrast to the work (Daubechies et al., Pure Appl. Math. 57(11), 1413–1457, 2004), where the single vector signal can be infinite-dimensional, and (Fornasier and Rauhut, SIAM J. Numer. Anal. 46(2), 577613, 2008), which extends the aforementioned work to the joint sparse recovery of finite number of infinite-dimensional vectors. In our case, to take account of the joint sparsity and promote the coupling of nonvanishing components, we employ a convex relaxation approach with mixed norm penalty ℓ 2,1 . This paper discusses the computation of the solutions of linear inverse problems with such relaxation by a forward-backward splitting algorithm. However, since the solution matrix possesses infinitely many columns, the arguments of Daubechies et al. (Pure Appl. Math. 57(11), 1413–1457, 2004) no longer apply. As such, we establish new strong convergence results for the algorithm, in particular when the set of jointly sparse vectors is infinite.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1983

Constitutive Models Based on Compressible Plastic Flows

The need for describing materials under time or cycle dependent loading conditions has been emphasized in recent years by several investigators. In response to the need, various constitutive models describing the nonlinear behavior of materials under creep, fatigue, or other complex loading conditions were developed. The developed models for describing the fully dense (non-porous) materials were mostly based on uncoupled plasticity theory. The improved characterization of materials provides a better understanding of the structual response under complex loading conditions. The pesent studies demonstrate that the rate or time dependency of the response of a porous aggregate can be incorporated into the nonlinear constitutive behavior of a porous solid by appropriately modeling the incompressible matrix behavior. It is also sown that the yield function which wads determined by a continuum mechanics approach must be verified by appropriate experiments on void containing sintered materials in order to obtain meaningful numbers for the constants that appear in the yield function.

Rajendran, A. M.↗

NASA NTRS1973

Sintering and hot pressing of Fra Mauro composition glass and the lithification of lunar breccias.

It is proposed that Apollo 14 type breccias lithify by sintering of particles of matrix glass under stress-free conditions. Meteorite impacts generate the heat necessary for sintering. Compacted angular particles of glass with the composition of an Apollo 14 rock were sintered experimentally. Loose clods of sub 37 micron grains form in several days at 700 C. Synthetic rocks, which texturally resemble the breccias, were produced at 795 C and above in 7.5 hours. Glass devitrified with increasing temperature. At 850 C, devitrification prevents much further densification of the synthetic breccias after 2 hours. Experiments compressing glass at 500 bars at 600 C produced dense vitreous masses which did not resemble lunar breccias. Confining pressure does not play a major role in lithifying the breccias. It is concluded that Apollo 14 type lunar breccias form at shallow depths at 800 C+ in a period of minutes to days.

Simonds, C. H.↗

NASA NTRS1978

Effects of debonds on the strength of composite plates

The effect of debonds on composite structures under compressive loads is investigated in this paper. Because of the inclusion of debonds, unsymmetric laminated rectangular plates are considered. The resulting bending-extension coupling is included and is shown to be quite significant for thin laminates typical of debonded regions. The solution technique is based on the Theorem of Minimum Potential Energy; and both simply supported and clamped boundaries are considered. The need to include transverse shear deformation in the analysis is documented. Also, the range of applicability of the reduced stiffness matrix technique for such plates is stated. The consideration of non-rectangular boundaries, as would normally occur for debonded regions, has been included through a finite element study. Using the results of this study, an effective laminated plate theory for irregularly shaped debonded regions is proposed.

Daugherty, R. L.↗

NASA NTRS1985

Lubrication of nonconformal contacts

Minimum film thickness results for piezoviscous-rigid regime of lubrication are developed for a compressible Newtonian fluid with Roelands viscosity. The results provide a basis for the analysis and design of a wide range of machine elements operating in the piezoviscous-rigid regime of lubrication. A new numerical method of calculating elastic deformation in contact stresses is developed using a biquadratic polynomial to approximate the pressure distribution on the whole domain analyzed. The deformation of every node is expressed as a linear combination of the nodal pressures whose coefficients can be combined into an influence coefficient matrix. This approach has the advantages of improved numerical accuracy, less computing time and smaller storage size required for influence matrix. The ideal elastohydrodynamic lubrication is extended to real bearing systems in order to gain an understanding of failure mechanisms in machine elements. The improved elastic deformation calculation is successfully incorporated into the EHL numerical scheme. Using this revised numerical technique and the flow factor model developed by Patir and Cheng (1978) the surface roughness effects on the elastohydrodynamic lubrication of point contact is considered. Conditions typical of an EHL contact in the piezoviscous-elastic regime entrained in pure rolling are investigated. Results are compared with the smooth surface solutions. Experiments are conducted to study the transient EHL effects in instrument ball bearings.

Jeng, Y. R.↗

NASA NTRS1994

Beginning the 21st century with advanced Automatic Parts Identification (API)

Under the direction of the NASA George C. Marshall Space Flight Center, Huntsville, Alabama, the development and commercialization of an advanced Automated Parts Indentification (API) system is being undertaken by Rockwell International Corporation. The new API system is based on a variable sized, machine-readable, two-dimensioanl matrix symbol that can be applied directly onto most metallic and nonmetallic materials using safe, permanent marking methods. Its checkerboard-like structure is the most space efficient of all symbologies. This high data-density symbology can be applied to products of different material sizes and geometries using application-dependent, computer-driven marking devices. The high fidelity markings produced by these devices can then be captured using a specially designed camera linked to any IBM-compatible computer. Applications of compressed symbology technology will reduce costs and improve quality, productivity, and processes in a wide variety of federal and commercial applications.

Schramm, Fred↗

NASA NTRS1998

Hydroxyapatite fiber reinforced poly(alpha-hydroxy ester) foams for bone regeneration

A process has been developed to manufacture biodegradable composite foams of poly(DL-lactic-co-glycolic acid) (PLGA) and hydroxyapatite short fibers for use in bone regeneration. The processing technique allows the manufacture of three-dimensional foam scaffolds and involves the formation of a composite material consisting of a porogen material (either gelatin microspheres or salt particles) and hydroxyapatite short fibers embedded in a PLGA matrix. After the porogen is leached out, an open-cell composite foam remains which has a pore size and morphology defined by the porogen. By changing the weight fraction of the leachable component it was possible to produce composite foams with controlled porosities ranging from 0.47 +/- 0.02 to 0.85 +/- 0.01 (n = 3). Up to a polymer:fiber ratio of 7:6, short hydroxyapatite fibers served to reinforce low-porosity PLGA foams manufactured using gelatin microspheres as a porogen. Foams with a compressive yield strength up to 2.82 +/- 0.63 MPa (n = 3) and a porosity of 0.47 +/- 0.02 (n = 3) were manufactured using a polymer:fiber weight ratio of 7:6. In contrast, high-porosity composite foams (up to 0.81 +/- 0.02, n = 3) suitable for cell seeding were not reinforced by the introduction of increasing quantities of hydroxyapatite short fibers. We were therefore able to manufacture high-porosity foams which may be seeded with cells but which have minimal compressive yield strength, or low porosity foams with enhanced osteoconductivity and compressive yield strength.

NASA Discipline Cell Biology↗

NASA NTRS1993

Towards a generalized computational fluid dynamics technique for all Mach numbers

Currently there exists no single unified approach for efficiently and accurately solving computational fluid dynamics (CFD) problems across the Mach number regime, from truly low speed incompressible flows to hypersonic speeds. There are several CFD codes that have evolved into sophisticated prediction tools with a wide variety of features including multiblock capabilities, generalized chemistry and thermodynamics models among other features. However, as these codes evolve, the demand placed on the end user also increases simply because of the myriad of features that are incorporated into these codes. In order for a user to be able to solve a wide range of problems, several codes may be needed requiring the user to be familiar with the intricacies of each code and their rather complicated input files. Moreover, the cost of training users and maintaining several codes becomes prohibitive. The objective of the current work is to extend the compressible, characteristic-based, thermochemical nonequilibrium Navier-Stokes code GASP to very low speed flows and simultaneously improve convergence at all speeds. Before this work began, the practical speed range of GASP was Mach numbers on the order of 0.1 and higher. In addition, a number of new techniques have been developed for more accurate physical and numerical modeling. The primary focus has been on the development of optimal preconditioning techniques for the Euler and the Navier-Stokes equations with general finite-rate chemistry models and both equilibrium and nonequilibrium thermodynamics models. We began with the work of Van Leer, Lee, and Roe for inviscid, one-dimensional perfect gases and extended their approach to include three-dimensional reacting flows. The basic steps required to accomplish this task were a transformation to stream-aligned coordinates, the formulation of the preconditioning matrix, incorporation into both explicit and implicit temporal integration schemes, and modification of the numerical flux formulae. In addition, we improved the convergence rate of the implicit time integration schemes in GASP through the use of inner iteration strategies and the use of the GMRES (General Minimized Resisual) which belongs to the class of algorithms referred to as Krylov subspace iteration. Finally, we significantly improved the practical utility of GASP through the addition of mesh sequencing, a technique in which computations begin on a coarse grid and get interpolated onto successively finer grids. The fluid dynamic problems of interest to the propulsion community involve complex flow physics spanning different velocity regimes and possibly involving chemical reactions. This class of problems results in widely disparate time scales causing numerical stiffness. Even in the absence of chemical reactions, eigenvalue stiffness manifests itself at transonic and very low speed flows which can be quantified by the large condition number of the system and evidenced by slow convergence rates. This results in the need for thorough numerical analysis and subsequent implementation of sophisticated numerical techniques for these difficult yet practical problems. As a result of this work, we have been able to extend the range of applicability of compressible codes to very low speed inviscid flows (M = .001) and reacting flows.

Walters, R. W.↗

NASA NTRS1983

On a finite-difference method for solving transient viscous flow problems

A method has been developed to solve the unsteady, compressible Navier-Stokes equation with the property of consistency and the ability of minimizing the equation stiffness. It relies on innovative extensions of the state-of-the-art finite-difference techniques and is composed of: (1) the upwind scheme for split-flux and the central scheme for conventional flux terms in the inviscid and viscous regions, respectively; (2) the characteristic treatment of both inviscid and viscous boundaries; (3) an ADI procedure compatible with interior and boundary points; and (4) a scalar matrix coefficient including viscous terms. The performance of this method is assessed with four sample problems; namely, a standing shock in the Laval duct, a shock reflected from the wall, the shock-induced boundary-layer separation, and a transient internal nozzle flow. The results from the present method, an existing hybrid block method, and a well-known two-step explicit method are compared and discussed. It is concluded that this method has an optimal trade-off between the solution accuracy and computational economy, and other desirable properties for analyzing transient viscous flow problems.

Li, C. P.↗

NASA NTRS1986

Effect of multiple strain-anneal cycles on the 1000 C creep behaviour of gamma/gamma prime-alpha

Various multiple strain-anneal cycles (1000 C) were imposed on specimens of the directionally solidified eutectic (DSE) alloy gamma/gamma prime-alpha to identify thermomechanical processing methods (TMP) which would improve the creep behavior. Specimens of the Ni-32.3Mo-6.3Al wt pct alloy were grown with a modified Bridgeman technique. Some of the cylindrical specimens were alternately heat-treated at 900 C, then strained, or heat-treated only, while other specimens were annealed at 900 C after swaging and then worked at ambient temperature. The specimens were all examined microstructurally using transmission electron microscopy, some before and after being exposed to constant-load compression tests at 1000 C. The creep strain increased for all TMP specimens for strain rates of at least 2 millionths per sec. Strain rates of about 2 ten millionths per sec were only improved with strain annealing with 13 percent work at ambient temperature. A slight improvement, compared to as-grown materials, was observed in the 1000 C creep behavior of materials annealed at 900 C. Strain-annealing was found to introduce three-dimensional dislocation networks into the gamma-prime matrix.

Whittenberger, J. D.↗

NASA NTRS1990

Domain decomposition methods in aerodynamics

Compressible Euler equations are solved for two-dimensional problems by a preconditioned conjugate gradient-like technique. An approximate Riemann solver is used to compute the numerical fluxes to second order accuracy in space. Two ways to achieve parallelism are tested, one which makes use of parallelism inherent in triangular solves and the other which employs domain decomposition techniques. The vectorization/parallelism in triangular solves is realized by the use of a recording technique called wavefront ordering. This process involves the interpretation of the triangular matrix as a directed graph and the analysis of the data dependencies. It is noted that the factorization can also be done in parallel with the wave front ordering. The performances of two ways of partitioning the domain, strips and slabs, are compared. Results on Cray YMP are reported for an inviscid transonic test case. The performances of linear algebra kernels are also reported.

Venkatakrishnan, V.↗

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↗

NASA NTRS2004

Processing Robustness for A Phenylethynyl Terminated Polyimide Composite

The processability of a phenylethynyl terminated imide resin matrix (designated as PETI-5) composite is investigated. Unidirectional prepregs are made by coating an N-methylpyrrolidone solution of the amide acid oligomer (designated as PETAA-5/NMP) onto unsized IM7 fibers. Two batches of prepregs are used: one is made by NASA in-house, and the other is from an industrial source. The composite processing robustness is investigated with respect to the prepreg shelf life, the effect of B-staging conditions, and the optimal processing window. Prepreg rheology and open hole compression (OHC) strengths are found not to be affected by prolonged (i.e., up to 60 days) ambient storage. Rheological measurements indicate that the PETAA-5/NMP processability is only slightly affected over a wide range of B-stage temperatures from 250 deg C to 300 deg C. The OHC strength values are statistically indistinguishable among laminates consolidated using various B-staging conditions. An optimal processing window is established by means of the response surface methodology. IM7/PETAA-5/NMP prepreg is more sensitive to consolidation temperature than to pressure. A good consolidation is achievable at 371 deg C (700 deg F)/100 Psi, which yields an RT OHC strength of 62 Ksi. However, processability declines dramatically at temperatures below 350 deg C (662 deg F), as evidenced by the OHC strength values. The processability of the IM7/LARC(TM) PETI-5 prepreg was found to be robust.

Hou, Tan-Hung↗

NASA NTRSDate not supplied

New Developments in the CompDam Fiber Kinking Model for the Interaction

This paper describes two new additions to the CompDam fiber kinking model: 1) a failure index for fiber kinking to facilitate interaction between kinking and matrix cracking and 2) a strain-based criterion for fiber rupture to account for fiber breakage before or after fiber kinking. The model formulation is described with the aid of the graphical Considère construction, which is used to determine the conditions for fiber kinking. Verification studies are conducted with single element models to show the behavior of the model in light of the new developments and to evaluate the effect of numerical parameters of the model. The model is used to analyze open hole compression (OHC) specimens with soft, quasi-isotropic, and hard layups. Analysis results are shown for a conventional continuum damage mechanics model using a trilinear constitutive law for fiber damage and for the proposed model to highlight the differences between the two. Comparison with test data highlights the capabilities and remaining gaps in the quantitative prediction of the damage and failure response. While both models can predict many features of the OHC response, accurate prediction of kinking onset in the OHC specimens remains elusive. The results suggest that it is necessary to predict the combined effects of compression and shear loading as well as the structural effects (e.g., ply thickness, strain gradient effect) accurately to match the experimental observations of fiber kinking onset in the three OHC laminates.

Andrew C. Bergan↗

DOE OSTI2025

Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G 0 W 0 and the Bethe–Salpeter equation (BSE), for hybrid density functional theory starting points. We show that by approximating the exact exchange operator with the low-rank ACE operator, substantial computational savings can be achieved with systematically controllable errors in the quasiparticle energies computed with full-frequency G 0 W 0 and the optical absorption spectra and vertical excitation energies computed by solving the BSE within density matrix perturbation theory. Our implementation makes use of the ACE-accelerated electronic Hamiltonian to carry out both G 0 W 0 and BSE without explicitly computing empty states. We show the robustness of the approach and present the computational gains obtained on both the central processing unit and graphics processing unit nodes. In conclusion, our work will facilitate the exploration and evaluation of fine-tuned hybrid starting points aimed at enhancing the accuracy of MBPT calculations without involving computationally demanding self-consistency in Hedin’s equations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Pressure-induced 𝐵⁢1 to 𝐵⁢2 phase transition in CeN studied by 𝑎⁢𝑏 𝑖⁢𝑛⁢𝑖⁢𝑡⁢𝑖⁢𝑜 correlation matrix renormalization theory calculations

We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For 𝐵⁢1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4⁢𝑓 quasiparticle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4⁢𝑓 electrons and the itinerant Ce-5⁢𝑑 and N-2⁢𝑝 electrons below the Fermi level, consistent with x-ray photoemission spectroscopy experiments. Upon compression, CMRT predicts a first-order 𝐵⁢1 → 𝐵⁢2 (CsCl-type) transition with ∼11% volume collapse in agreement with experiments. Across the transition, the 4⁢𝑓 spectrum broadens, the 4⁢𝑓 orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4⁢𝑓 behavior. Furthermore, these features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds.

Ab initio calculations↗

NASA NTRS1992

1400 and 1500 K Compressive Creep Properties of an NiAl/AlN Composite

Compressive creep properties of an NiAl/AlN(p) composite produced by a reaction milling process were investigated at 1400 and 1500 K and at slow strain rates, to investigate the relative strength of this composite at high temperatures, and to determine if the consolidation technique affects the 1400 K creep properties. Results indicate that the stress exponent of the NiAl/AlN(p) composite was similar to that for unreinforced NiAl. However, the activation energy for the composite was found to be more than twice that measured in the unreinforced matrix. Oxidation did not affect the composite at 1400 K, but a significant attack was observed in a sample subjected to fast deformation at 1500 K.

Whittenberger, J. D.↗