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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Three-Dimensional Evaluation of Sand Particle Fracture Using Discrete-Element Method and Synchrotron Microcomputed Tomography Images

Recent research showed that fracture of sand particles plays a significant role in determining the plastic bulk volumetric changes of granular materials under different loading conditions. One of the major tools used to better understand the influence of particle fracture on the behavior of granular materials is discrete-element modeling (DEM). This paper employed the bonded block model (BBM) to simulate the fracture behavior of sand. Each sand particle is modeled as an agglomerate of rigid blocks bonded at their contacts using the linear-parallel contact model, which can transmit both moment and force. DEM simulated particles closely matched the actual three-dimensional (3D) shape of sand particles acquired using high-resolution 3D synchrotron microcomputed tomography (SMT). Results from unconfined one-dimensional (1D) compression of a single synthetic silica cube were used to calibrate the model parameters. Particle fracture was investigated for specimens composed of three sand particles that were loaded under confined 1D compression. Breakage energy measured from DEM models matched well with that measured experimentally. The paper studied the effects of contact loading condition and particle interaction on the fracture mode of particles using BBM that can closely capture the 3D shape of real sand particles.

58 GEOSCIENCES↗
DOE OSTI2021

Efficient kinetic thermal inverse modeling for organic material decomposition

The prevalent use of organic materials in manufacturing is a fire safety concern, and motivates the need for predictive thermal decomposition models. A critical component of predictive modeling is numerical inference of kinetic parameters from bench scale data. Currently, an active area of computational pyrolysis research focuses on identifying efficient, robust methods for optimization. This paper demonstrates that kinetic parameter calibration problems can successfully be solved using classical gradient-based optimization. We explore calibration examples that exhibit characteristics of concern: high nonlinearity, high dimensionality, complicated schemes, overlapping reactions, noisy data, and poor initial guesses. The examples demonstrate that a simple, non-invasive change to the problem formulation can simultaneously avoid local minima, avoid computation of derivative matrices, achieve a computational efficiency speedup of 10x, and make optimization robust to perturbations of parameter components. Techniques from the mathematical optimization and inverse problem communities are employed. By re-examining gradient-based algorithms, we highlight opportunities to develop kinetic parameter calibration methods that should outperform current methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Simplification of the purification of heat stable recombinant low molecular weight proteins and peptides from GST-fusion products

The synthesis and purification of peptides of importance in the fields of research and medicine continue to be a challenging task. Chemical synthesis of oligopeptides, especially those greater than 25 amino acids, is cost prohibitive. On the other hand, several bottlenecks exist in the production of recombinant short peptides in heterologous expression hosts such as Escherichia coli (E. coli). In this paper, a rapid, cost-effective, and reliable method for the production and singlestep-purification of peptides and small proteins was developed. Five peptides and small proteins were overexpressed in E. coli as GST-fusion products in high yields. The recombinant peptides or proteins were successfully purified after enzymatic cleavage with selective heat-induced precipitation of the GST-affinity tag. Qualitative and quantitative analysis using SDS-PAGE and mass spectrometric methods suggest that the recombinant peptides/ proteins were purified to >95% homogeneity. Results of biophysical experiments, including multi-dimensional NMR spectroscopy, show that the purified proteins/ peptides retain their native conformation. Isothermal titration calorimetry studies indicate no significant change in the binding affinity of the heattreated purified product to their interacting partner(s) compared to the recombinant peptides purified by conventional chromatographic procedures without subjecting to heat treatment. In our opinion, the results reported render the purification of recombinant proteins/ peptides of biomedical relevance using our proposed method easy and reliable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers

The structure and function of self-assembled monolayers (SAMs) at the nanoscale are determined by the steric and electronic effects of their building blocks. Carboranethiol molecules form pristine monolayers that provide tunable two-dimensional systems to probe lateral and interfacial interactions. Additional ω-functionality, such as carboxyl groups, can be introduced to change the properties of the exposed surfaces. Here, two geometrically similar isomeric m-carborane analogues of m-mercaptobenzoic acid, 1-COOH-7-SH-1,7-C 2 B 10 H 10 and racem-1-COOH-9-SH-1,7-C 2 B 10 H 10 , are characterized and their SAMs on Au{111} are examined. The latter isomer belongs to the rare group of chiral cage molecules and becomes, to our knowledge, the first example assembled on Au{111}. Although different in symmetry, molecules of both isomers assemble into similar hexagonal surface patterns. The nearest-neighbor spacing of 8.4 ± 0.4 Å is larger than that of non-carboxylated isomers, consistent with the increased steric demands of the carboxyl groups. Computational modeling reproduced this spacing and suggests a tilt relative to the surface normal. However, tilt domains are not observed experimentally, suggesting the presence of strong lateral interactions. Analyses of the influence of the functional groups through the pseudo-aromatic m-carborane skeleton showed that the thiol group attached to either carbon or boron atoms increases the carboxyl group acidity in solution. In contrast, the acidity of the exposed carboxyl group in the SAMs decreases upon surface attachment; computational analyses suggest that the driving force of this shift is the dielectric of the environment in the monolayer as a result of confined intermolecular interactions, proximity to the Au surface, and partial desolvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Basement Fault Reactivation by Fluid Injection Into Sedimentary Reservoirs: Poroelastic Effects

Abstract To investigate mechanisms of seismic fault reactivation in crystalline basement in response to fluid injection in overlying sedimentary reservoirs, we conducted three‐dimensional finite element simulations to assess the effects of direct pore pressure communication and indirect poroelastic stress transfer on the change in Coulomb failure stress of favorably oriented faults of varying permeability structure in normal, strike‐slip, and reverse faulting stress regimes. We demonstrate that the direct pore pressure effect transmitted along a hydraulically conductive fault exceeds the indirect poroelastic effect, but alone is insufficient for fault reactivation in the basement. The poroelastic effect on the Coulomb failure stress results from induced normal tractions and, to a lesser extent, from induced shear tractions that relate to the flexing of the fault as the reservoir expands poroelastically with fluid injection. Assuming a higher Biot coefficient for reservoir over basement rock as previously reported, the combined direct pore pressure and indirect poroelastic effects result in reactivation of hydraulically conductive faults in the basement in normal and strike‐slip faulting stress regimes and in the reservoir in reverse faulting regimes. Sealing normal faults that are not preferentially conductive also preferentially reactivate in the reservoir. These findings apply to injection in either hanging or footwall of normal and reverse faults. Reducing the contrast in Biot coefficient between reservoir and basement favors fault reactivation in the reservoir for injection in the footwall in normal faulting stress regimes. These simulations demonstrate that geomechanical models without coupled poroelasticity underestimate the potential of fault reactivation in crystalline basement.

Fan, Zhiqiang↗
DOE OSTI2019

Etching of transition metal dichalcogenide monolayers into nanoribbon arrays

Two-dimensional transition metal dichalcogenide (TMDC) nanoribbons are reported to exhibit interesting properties distinctly different from their 2D analogues, including a change of transport properties depending on the edge structure, enhanced exciton correlation effect and thermoelectric property. In this work we report a successful preparation method for large arrays of 2D TMDC nanoribbons without a template, using a reducing agent aqueous etchant. This approach is a simple and tuneable way for generating TMDC ( e.g. MoS 2 and MoSe 2 ) nanoribbons from CVD grown 2D TMDCs on Si/SiO 2 through liquid phase mechano-chemical reaction. The reducing agent converts Mo(IV) from the defect sites to a lower oxidation state, thus expanding the defects. Water acts as a detaching and tearing medium that pulls the TMDC flake into nanoribbons. The area of conversion, density, and aspect ratio of the nanoribbons can be tuned by concentration and potency of the etchant. The 2D nanoribbons possess high structural integrity, zigzag edges with chalcogen termination, and an increase of bandgap when ribbon width decreases. This method allows a scalable approach for 2D nanoribbons to be prepared for various applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Surface states of strained thin films of the Dirac semimetal Cd 3 As 2

Herein we report on the growth and transport properties of strained thin films of the three-dimensional Dirac semimetal Cd 3 As 2 . Epitaxial heterostructures, consisting of (112)-oriented Cd 3 As 2 films, are grown on nearly lattice matched ( Ga 1 - x In x ) Sb buffer layers on (111) GaAs substrates by molecular beam epitaxy. The epitaxial coherency strain breaks the fourfold rotational symmetry, which protects the bulk Dirac nodes in Cd 3 As 2 . All strained films exhibit the quantum Hall effect with most carriers residing in the two-dimensional states, irrespective of the sign of the biaxial stress. The Hall mobility monotonically increases as the biaxial stress is changed from compressive towards tensile. Furthermore, pronounced anisotropy is seen in the transport properties. The results show that the quantum Hall effect, which is quite similar to that of unstrained (112)-oriented films, is independent of the presence of bulk Dirac nodes. Its appearance is consistent with the topological surface states that are a characteristic of the topological Z 2 invariant.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The revised FLORIDyn model: implementation of heterogeneous flow and the Gaussian wake

In this paper, a new version of the FLOw Redirection and Induction Dynamics (FLORIDyn) model is presented. The new model uses the three-dimensional parametric Gaussian FLORIS model and can provide dynamic wind farm simulations at a low computational cost under heterogeneous and changing wind conditions. Both FLORIS and FLORIDyn are parametric models which can be used to simulate wind farms, evaluate controller performance and can serve as a control-oriented model. One central element in which they differ is in their representation of flow dynamics: FLORIS neglects these and provides a computationally very cheap approximation of the mean wind farm flow. FLORIDyn defines a framework which utilizes this low computational cost of FLORIS to simulate basic wake dynamics. This is achieved by creating so-called observation points (OPs) at each time step at the rotor plane which inherit the turbine state. In this work, we develop the initial FLORIDyn framework further considering multiple aspects. The underlying FLORIS wake model is replaced by a Gaussian wake model. The distribution and characteristics of the OPs are adapted to account for the new parametric model but also to take complex flow conditions into account. To achieve this, a mathematical approach is developed to combine the parametric model and the changing, heterogeneous world conditions and link them with each OP. We also present a computationally lightweight wind field model to allow for a simulation environment in which heterogeneous flow conditions are possible. FLORIDyn is compared to Simulator for Offshore Wind Farm Applications (SOWFA) simulations in three- and nine-turbine cases under static and changing environmental conditions. The results show a good agreement with the timing of the impact of upstream state changes on downstream turbines. They also show a good agreement in terms of how wakes are displaced by wind direction changes and when the resulting velocity deficit is experienced by downstream turbines. A good fit of the mean generated power is ensured by the underlying FLORIS model. In the three-turbine case, FLORIDyn simulates 4 s simulation time in 24.49 ms computational time. The resulting new FLORIDyn model proves to be a computationally attractive and capable tool for model-based dynamic wind farm control.

17 WIND ENERGY↗
NASA NTRS1974

The distributions of odd nitrogen and odd hydrogen in the natural and perturbed stratosphere

In order to quantitatively illustrate the effects of quasi-horizontal transport of certain gases and of the reactions influencing their concentrations, a vertical-meridional pole-to-pole stratospheric model is presented which explicitly predicts concentrations of odd nitrogen and odd hydrogen compounds in the natural stratosphere and also in a perturbed stratosphere incorporating artificial injection of nitrogen oxides by an SST fleet. The northern hemisphere SST operations clearly have a very large local effect on the nitrogen oxide distribution and also have a significant effect on the southern hemisphere. The largest changes are seen at the point of injection of the nitrogen oxides. Results are in agreement with previous one-dimensional models.

Prinn, R. G.↗
NASA NTRS1976

Diffusion analysis for two-phase metal-matrix composite

Diffusion controlled filament matrix interaction in a metal matrix composite, where the filaments and matrix comprise a two phase binary alloy system, was mathematically modeled. The problem of a diffusion controlled, two phase moving interface by means of a one dimensional, variable grid, finite difference technique was analyzed. Concentration dependent diffusion coefficients and equilibrium solubility limits were used, and the change in filament diameter and compositional changes in the matrix were calculated as a function of exposure time at elevated temperatures. With the tungsten nickel (W-Ni) system as a model composite system, unidirectional composites containing from 0.06 to 0.44 initial filament volume fraction were modeled. Compositional changes in the matrix were calculated by superposition of the contributions from neighboring filaments. Alternate methods for determining compositional changes between first and second nearest neighbor filaments were also considered. The results show the relative importance of filament volume fraction, filament diameter, exposure temperature, and exposure time as they affect the rate and extent of filament matrix interaction.

Tenney, D. R.↗
NASA NTRS1984

Cloud optical thickness feedbacks in the CO2 climate problem

A radiative-convective equilibrium model is developed and applied to study cloud optical thickness feedbacks in the CO2 climate problem. The basic hypothesis is that in the warmer and moister CO2-rich atmosphere, cloud liquid water content will generally be larger too. For clouds other than thin cirrus the result is to increase the albedo more than to increase the greenhouse effect. Thus, the sign of the feedback is negative: cloud optical properties act as a thermostat and alter in such a way as to reduce the surface and tropospheric warming caused by the addition of CO2. This negative feedback can be substantial. When observational estimates of the temperature dependence of cloud liquid water content are employed in the model, the surface temperature change caused by doubling CO2 is reduced by about one half. This result is obtained for global and annual average conditions, no change in cloud amount or altitude, and constant relative humidity. These idealizations, together with other simplifications typical of one-dimensional radiative-convective climate models, render the result tentative. Further study of cloud optical property feedbacks is warranted, however, because the climate is apparently so sensitive to them.

Somerville, R. C. J.↗
NASA NTRS1985

Dynamics of Bridgman-Stockbarger growth of non-dilute binary alloys

The coupling between heat and mass transfer in the Bridgman-Stockbarger growth of nondilute crystals induces growth rate transients that are longer than those caused by heat transfer alone. The dynamics of the diffusion-controlled growth for thermophysical properties representative of Pb(1-x)Sn(x)Te and Hg(1-x)Cd(x)Te are computed from a one-dimensional solidification model which includes melt-crystal phase behavior. Results show that the growth rate response to a step change in pull rate for both systems differs from the exponential decay observed for dilute alloys and that growth rates cannot be inferred from axial segregation data in nondilute systems due to the dependence of the segregation coefficient on composition.

Bourret, E. D.↗
NASA NTRS1986

Data needs and data bases for climate studies

Two complementary global digital data bases of vegetation and land use, compiled at 1 deg resolution from published sources for use in climate studies, are discussed. The data bases were implemented, in several individually tailored formulations, in a series of climate related applications including: land-surface prescriptions in three-dimensional general circulation models, global biogeochemical cycles (CO2, methane), critical-area mapping for satellite monitoring of land-cover change, and large-scale remote sensing of surface reflectance. The climate applications are discussed with reference to data needs, and data availability from traditional and remote sensing sources.

Matthews, Elaine↗
NASA NTRS1988

Modelling the Antarctic lower stratosphere

Results form modeling studies of the Antarctic lower stratosphere which have attempted to simulate the large springtime ozone losses and corresponding changes in other trace constituents are given. These studies were carried out in a photochemical box model, a one-dimensional model without transport and in a two-dimensional photochemical-dynamical-radiation model. The photochemical studies have investigated inter alia the sensitivity of ozone to inclusion in the model of heterogeneous chemistry, and to the inclusion of the ClO dimer. When both of these are incorporated in the model, ozone depletions resembling whose found in Halley Bay in 1987 (J.C. Farman, Nature, 329, 1987) can be reproduced. The temporal variations (both diurnal and during the August to October period) of a number of important tracers including HCl, ClONO2, OClO and BrO are discussed. The two-dimensional study concentrated on the difficulty of establishing in the model the dynamical preconditioning of the lower polar stratosphere - low temperatures, low N2O, etc., high ClOx. Calculations are presented to show: (1) the depletion of ozone during the springtime season, (2) the effect of large ozone losses on lower latitudes, and (3) the longer term (multi-year) variations of ozone in Antarctica, assuming realistic increases in the atmospheric halogen burden.

Chipperfield, M. P.↗
NASA NTRS1991

An improved three-dimensional aerodynamics model for helicopter airloads prediction

The importance of unsteady aerodynamic effects due to rotor blade motion is demonstrated for a helicopter in high-speed forward flight. These unsteady effects are modeled as surface boundary conditions to a three-dimensional, unsteady Computational Fluid Dynamics (CFD) code called the Full-Potential Rotor Code (FPR). These boundary conditions cause significant changes in the computed lift and pitching moment at the front and rear of the rotor disk. Airloads from the modified FPR code are then iteratively coupled with the helicopter comprehensive code, CAMRAD/JA. Computed airloads show good agreement with flight-test data when lift values from the FPR code are used in the coupled calculation. However, the computed airloads from CAMRAD/JA along also show good agreement with the experimental data. Thus for this case one cannot demonstrate a significant improvement in computed airloads with the hybrid coupled scheme. The addition of the pitching moment values from the FPR code into the CAMRAD/JA calculation slows down the overall iterative convergence and does not yield any improvement in the final results.

Strawn, Roger C.↗
NASA NTRS1995

A k-Omega Turbulence Model for Quasi-Three-Dimensional Turbomachinery Flows

A two-equation k-omega turbulence model has been developed and applied to a quasi-three-dimensional viscous analysis code for blade-to-blade flows in turbomachinery. the code includes the effects of rotation, radius change, and variable stream sheet thickness. The flow equations are given and the explicit runge-Kutta solution scheme is described. the k-omega model equations are also given and the upwind implicit approximate-factorization solution scheme is described. Three cases were calculated: transitional flow over a flat plate, a transonic compressor rotor, and transonic turbine vane with heat transfer. Results were compared to theory, experimental data, and to results using the Baldwin-Lomax turbulence model. The two models compared reasonably well with the data and surprisingly well with each other. Although the k-omega model behaves well numerically and simulates effects of transition, freestream turbulence, and wall roughness, it was not decisively better than the Baldwin-Lomax model for the cases considered here.

Chima, Rodrick V.↗
NASA NTRS1992

Image Tiling for Profiling Large Objects

Three dimensional surface measurements of large objects arc required in a variety of industrial processes. The nature of these measurements is changing as optical instruments arc beginning to replace conventional contact probes scanned over the objects. A common characteristic of the optical surface profilers is the trade off between measurement accuracy and field of view. In order to measure a large object with high accuracy, multiple views arc required. An accurate transformation between the different views is needed to bring about their registration. In this paper, we demonstrate how the transformation parameters can be obtained precisely by choosing control points which lie in the overlapping regions of the images. A good starting point for the transformation parameters is obtained by having a knowledge of the scanner position. The selection of the control points arc independent of the object geometry. By successively recording multiple views and obtaining transformation with respect to a single coordinate system, a complete physical model of an object can be obtained. Since all data arc in the same coordinate system, it can thus be used for building automatic models for free form surfaces.

Venkataraman, Ajit↗