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At least 325 records · Page 18

Method for the determination of the three dimensional aerodynamic field of a rotor-stator combination in compressible flow

Using the lifting surface theory and the acceleration potential method for the flow field of an axial turbocompressor stage, a recursive and a direct method are presented that make use of the eigenfunction solutions of the isolated rotor and stator to solve for the rotor-stator interaction problem. The net pressure distribution on the rotor and stator blades is represented by modified Birnbaum series, whose coefficients are determined using a matrix procedure and satisfying the boundary conditions on the surface of the blades. The relation between the matrix operators of the recursive and the direct methods is also shown. Expressions have been given for the blade circulation, the axial and tangential forces on the blade, the rotor power required, and the induced upwash velocity of the stage.

Ramachandra, Sridhar M.↗

Analysis of structural response data using discrete modal filters

The application of reciprocal modal vectors to the analysis of structural response data is described. Reciprocal modal vectors are constructed using an existing experimental modal model and an existing frequency response matrix of a structure, and can be assembled into a matrix that effectively transforms the data from the physical space to a modal space within a particular frequency range. In other words, the weighting matrix necessary for modal vector orthogonality (typically the mass matrix) is contained within the reciprocal model matrix. The underlying goal of this work is mostly directed toward observing the modal state responses in the presence of unknown, possibly closed loop forcing functions, thus having an impact on both operating data analysis techniques and independent modal space control techniques. This study investigates the behavior of reciprocol modal vectors as modal filters with respect to certain calculation parameters and their performance with perturbed system frequency response data.

Freudinger, Lawrence C.↗

Computational strategies in the dynamic simulation of constrained flexible MBS

This research focuses on the computational dynamics of flexible constrained multibody systems. At first a recursive mapping formulation of the kinematical expressions in a minimum dimension as well as the matrix representation of the equations of motion are presented. The method employs Kane's equation, FEM, and concepts of continuum mechanics. The generalized active forces are extended to include the effects of high temperature conditions, such as creep, thermal stress, and elastic-plastic deformation. The time variant constraint relations for rolling/contact conditions between two flexible bodies are also studied. The constraints for validation of MBS simulation of gear meshing contact using a modified Timoshenko beam theory are also presented. The last part deals with minimization of vibration/deformation of the elastic beam in multibody systems making use of time variant boundary conditions. The above methodologies and computational procedures developed are being implemented in a program called DYAMUS.

Amirouche, F. M. L.↗

G-DYN Multibody Dynamics Engine

G-DYN is a multi-body dynamic simulation software engine that automatically assembles and integrates equations of motion for arbitrarily connected multibody dynamic systems. The algorithm behind G-DYN is based on a primal-dual formulation of the dynamics that captures the position and velocity vectors (primal variables) of each body and the interaction forces (dual variables) between bodies, which are particularly useful for control and estimation analysis and synthesis. It also takes full advantage of the spare matrix structure resulting from the system dynamics to numerically integrate the equations of motion efficiently. Furthermore, the dynamic model for each body can easily be replaced without re-deriving the overall equations of motion, and the assembly of the equations of motion is done automatically. G-DYN proved an essential software tool in the simulation of spacecraft systems used for small celestial body surface sampling, specifically in simulating touch-and-go (TAG) maneuvers of a robotic sampling system from a comet and asteroid. It is used extensively in validating mission concepts for small body sample return, such as Comet Odyssey and Galahad New Frontiers proposals.

Acikmese, Behcet↗

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Extended Lagrangian Born–Oppenheimer molecular dynamics [ Phys. Rev. Lett. 2008, 100, 123004] is presented for Hartree–Fock theory, where the extended electronic degrees of freedom are represented by a density matrix, including fractional occupation numbers at elevated electronic temperatures. In contrast to regular direct Born–Oppenheimer molecular dynamics simulations, no iterative self-consistent field optimization is required prior to the force evaluations. To sample regions of the potential energy landscape where the gap is small or vanishing, which leads to particular convergence problems in regular direct Born–Oppenheimer molecular dynamics simulations, an adaptive integration scheme for the extended electronic degrees of freedom is presented. The integration scheme is based on a tunable, low-rank approximation of a fourth-order kernel, K, that determines the metric tensor, T ≡ K T K, used in the extended harmonic oscillator of the Lagrangian that generates the dynamics of the electronic degrees of freedom. Here, the formulation and algorithms provide a general guide to implement extended Lagrangian Born–Oppenheimer molecular dynamics for quantum chemistry, density functional theory, and semiempirical methods using a density matrix formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Linear baroclinic instability in the presence of large scale topography

The effect of a planetary-scale, wavenumber 2 topography on baroclinically active disturbances is investigated for a channel domain in a two-layer, quasi-geostrophic context. When the lower-layer zonal velocity is nonzero, the topography influences the disturbances by forcing a stationary wave, and the topography and the forced wave influence the growth rates and the spatial structures of the time-dependent solutions. The case of zero zonal velocity in the lower layer was also investigated, for which no forced wave exists. Asymptotic forms of the equations, valid when the topographic effect (governed by the ratio of the nondimensional topographic height to the rotational Froude number) is small, are used to obtain both the stationary and time-dependent solutions. The latter are also obtained using a numerical approach, in which is determined the eigenvalues and eigenfunctions of a matrix representing the dynamical equations. Agreement is good between the two approaches. Recent laboratory experiments with a baroclinic annulus in which there is a false bottom with wavenumber 2 topography, are used to select governing parameters. The simultaneous presence of a stationary forced wave of wavenumber 2 and a time-dependent baroclinic wave of wavenumber 4, which has wavenumber 2 and 6 sidebands due to the topography, yields a flow field that exhibits some principal features of the laboratory experiments. The position of the forced wave and the location of an excursion in latitude of the storm track show qualitative resemblance to those features observed in the atmosphere.

Reynolds, Nathaniel Dunton↗

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Study on Particle Trajectory Error in Finite-Element Particle-in-Cell Algorithms

Particle-in-cell (PIC) algorithms are widely used for the simulation of kinetic plasmas. PIC algorithms account for the interaction between charged particles in a plasma and the electromagnetic field in ambient space, including self-field interactions. The objective of this article is to study the error in charged particle trajectories present in finite-element (FE)-based PIC algorithms on unstructured meshes. We study how the trajectory error behaves according to the FE mesh resolution and the matrix solver employed in the FE algorithm. The study is performed by considering a trajectory established by a parabolic electric potential and an axial magnetic force acting on the charged particle. Under a proper choice combination of electric and magnetic field parameters, the 2-D particle trajectories comprise closed orbits. Numerical errors cause small perturbations on the trajectories, with cumulative effects. As a result, the resulting orbital trajectories exhibit distortions including spurious apsidal precession. These distortions provide a clear imprint of the numerical error. Here, we also study the numerical error in a quantitative fashion by computing the distance norm between the trajectories obtained by the exact fields and numerical fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Static calibration for measurement of loads in wind tunnel tests on Shuttle surface tiles

A description is given of the procedures used for the static calibrations of the Coe (1981) sensor array to determine normal force, pitching moment, and rolling moment from the ensemble of sensor outputs. The use of independent data to confirm the validity of the calibration is also described. Two methods are used in calibrating the Coe sensors. In the first, calibration loads and readings are arranged in matrix form and are assumed to be related in a linear fashion. In the second, each Coe sensor reading is regarded as a sum of contributions from each of the calibration loads. It is shown that the Coe load sensors, in conjunction with either of two data analysis methods, can be used to determine the forces and moments experienced by a Shuttle TPS tile.

Rummler, D. R.↗

Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT composites.

Jensen, Benjamin D.↗

Finite Element Analysis of MEMS Devices

A side-slide actuator and a corrugated diaphragm actuator will be analyzed and optimized this summer. Coupled electrostatic and fluid analyses will also be initiated. Both the side-slide actuator and the corrugated diaphragm actuator will be used to regulate the flow of fuel in a jet engine. Many of the side-slide actuators will be placed on top of a fuel injector that is still in the developmental stage as well. The corrugated diaphragm actuator will also be used to regulate the flow of fuel in fuel injectors. A comparative analysis of the performance matrix of both actuators will be conducted. The side-slide actuator uses the concept of mechanical advantage to regulate the flow of fuel using electrostatic forces. It is made from Nickel, Silicon Carbide, and thin layers of Oxide. The slider will have a hole in the middle that will allow fuel to pass through the hole underneath it. The goal is to regulate the flow of fuel through the inlet. This means that the actuator needs to be designed so that when a voltage is applied to the push rod, the slider will deflect in the x-direction and be able to completely block the inlet and no fuel can pass through. Different voltage levels will be tested. The parameters that are being optimized are the thickness of the diaphragm, what kind of corrugation the diaphragm should have, the length, width, and thickness of the push rod, and what design should be used to return the slider. The current possibilities for a return rod are a built in spring on the slider, a return rod that acts like a spring, or a return rod that is identical to the push rod. The final actuator design should have a push rod that has rotational motion and no translation motion, a push rod thickness that prevents warping due to the slider, and a large ratio of the displacement on the bottom of the push rod to displacement on the top of the push rod. The corrugated diaphragm actuator was optimized last winter and this summer will be spent completing the optimization of the coupled electrostatic and fluid flow parameters. It was found that Nickel is the best material to use for the diaphragm because it has a higher yield strength and allows for a larger stress, deflection and applied pressure. The parameters that were optimized were the wavelength and thickness of the diaphragm.

Corrigan, Jennifer↗

Liquid Interfacial Electron Microscopy Identifies Nanogalvanic Corrosion in Pearlitic Steel

The nanoscale mechanisms of localized corrosion in low carbon steels have remained elusive due to the complexity of studying the degradative material behavior at nanoscale solid-liquid interfaces. We identified various steps in the nanogalvanic corrosion processes using in-situ liquid-cell scanning transmission electron microscopy (STEM) using a microfluidic holder by Hummingbird Scientific. Initial work, performed at low magnification, identified the initiation point on a 1018 low-carbon steel surface. This initiation point was determined to be a triple junction of two ferrite grains bridging a cementite grain in contact with a baseline electrolyte of 6 uM CO2 dissolved in a buffered (2.78 uM Na2SO4) aqueous solution, pH 6.1. The pre-etched low-carbon steel surface was prepared using focused ion beam lift-out procedures to extract a cross-section of the low-carbon steel surface, which then was thinned to about 150 nm and transferred to a SiN membrane microfluidic window. The transfer was made using a lift-out needle to attach the low-carbon steel lamella to the corner of the SiN window, and then Pt/C deposition held the lamella in contact with the window while it was released from the lift out needle. To identify the triple point on the low carbon steel lamella, prior to attachment on the SiN window, the sample was characterized for compositional variations with energy dispersive x-ray spectroscopy mapping, grain orientation and phase mapping with precession electron diffraction, and thickness mapping with energy filtered transmission electron microscopy. This pre-characterization prior to the in-situ experiment provided a map of the multiphase and multigrain structure, where the in-situ liquid cell imaging provided a clear understanding of the initiation point on the sample. These data were cross-correlated to paint a holistic picture of the triple junction site, enabling low electron-fluence in-situ snapshot imaging to avoid dominating the native corrosion reactions with effects from the incident electron beam. This initial result identified that localized, nanogalvanic corrosion at the phase interface was the dominant corrosion process in the low-carbon steel, so we next targeted the observation of an array of these nanogalvanic features phase boundaries in a pearlite grain. Near-surface ferrite/cementite phase interfaces that typify pearlitic low-carbon steel were extracted, pre-characterized, and imaged for the in-situ corrosion processes. The sample was a cross-section from a pearlite grain, with alternating ferrite and cementite grains that extended microns down from the pre-etched low-carbon steel pipe surface. After contact with a buffered aqueous solution, the phase boundaries between the ferrite and cementite began to dissolve, with observable material loss and thickness changes in the dark-field and bright-field STEM images. Within minutes, the corrosion front proceeded deeper into the material, claiming a thin layer of ferrite around all exposed phase boundaries before progressing laterally into the ferrite matrix, converting the ferrite to corrosion product normal to each buried cementite grain. Formation of the corrosion product causes a volumetric expansion, creating a lateral wedging force that mechanically ejects the cementite grains from their grooves and leaves behind percolation channels into the steel substructure. Rapid and deleterious, this nanogalvanic corrosion pathway represents an important target for understanding and preventing run-away degradation in this common building material. Observation of this corrosion mechanism was enabled by the combination of pre-characterization using standard structural, grain, and compositional analysis in the TEM, which provides maps for understanding the reaction propagation captured in low-dose, in-situ, liquid-cell STEM.

corrosion↗

A recurrence matrix solution for the dynamic response of aircraft in gusts

A systematic procedure developed for the calculation of the structural response of aircraft flying through a gust by use of difference equations in the solution of dynamic problems is first illustrated by means of a simple-damped-oscillator example. A detailed analysis is then given which leads to a recurrence matrix equation for the determination of the response of an airplane in a gust. The method takes into account wing bending and twisting deformations, fuselage deflection, vertical and pitching motion of the airplane, and some tail forces. The method is based on aerodynamic strip theory, but compressibility and three-dimensional aerodynamic effects can be taken into account approximately by means of over-all corrections. Either a sharp-edge gust or a gust of arbitrary shape in the spanwise or flight directions may be treated. In order to aid in the application of the method to any specific case, a suggested computational procedure is included. The possibilities of applying the method to a variety of transient aircraft problems, such as landing, are brought out. A brief review of matrix algebra, covering the extent to which it is used in the analysis, is also included. (author)

Houbolt, John C↗

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗

Ultrastructural Location and Interactions of the Immunoglobulin Receptor Binding Sequence within Fibrillar Type I Collagen

Collagen type I is a major constituent of animal bodies. It is found in large quantities in tendon, bone, skin, cartilage, blood vessels, bronchi, and the lung interstitium. It is also produced and accumulates in large amounts in response to certain inflammations such as lung fibrosis. Our understanding of the molecular organization of fibrillar collagen and cellular interaction motifs, such as those involved with immune-associated molecules, continues to be refined. In this study, antibodies raised against type I collagen were used to label intact D-periodic type I collagen fibrils and observed with atomic force microscopy (AFM), and X-ray diffraction (XRD) and immunolabeling positions were observed with both methods. The antibodies bind close to the C-terminal telopeptide which verifies the location and accessibility of both the major histocompatibility complex (MHC) class I (MHCI) binding domain and C-terminal telopeptide on the outside of the collagen fibril. The close proximity of the C-telopeptide and the MHC1 domain of type I collagen to fibronectin, discoidin domain receptor (DDR), and collagenase cleavage domains likely facilitate the interaction of ligands and receptors related to cellular immunity and the collagen-based Extracellular Matrix.

59 BASIC BIOLOGICAL SCIENCES↗

High temperature dynamic modulus and damping of aluminum and titanium matrix composites

Dynamic modulus and damping capacity property data were measured from 20 to over 500 C for unidirectional B/Al (1100), B/Al (6061), B/SiC/Al (6061), Al2O3/Al, SiC/Ti-6Al-4V, and SiC/Ti composites. The measurements were made under vacuum by the forced vibration of composite bars at free-free flexural resonance near 2000 Hz and at amplitudes below 0.000001. Whereas little variation was observed in the dynamic moduli of specimens with approximately the same fiber content (50 percent), the damping of B/Al composites was found at all temperatures to be significantly greater than the damping of the Al2O3/Al and SiC/Ti composites. For those few situations where slight deviations from theory were observed, the dynamic data were examined for information concerning microstructural changes induced by composite fabrication and thermal treatment. The 270 C damping peak observed in B/Al (6061) composites after heat treatment above 460 C appears to be the result of a change in the 6061 aluminum alloy microstructure induced by interaction with the boron fibers. The growth characteristics of the damping peak suggest its possible value for monitoring fiber strength degration caused by excess thermal treatment during B/Al (6061) fabrication and use.

Dicarlo, J. A.↗

High temperature dynamic modulus and damping of aluminum and titanium matrix composites

Dynamic modulus and damping capacity property data were measured from 20 to over 500 C for unidirectional B/Al (1100), B/Al (6061), B/SiC/Al (6061), Al2O3/Al, SiC/Ti-6Al-4V, and SiC/Ti composites. The measurements were made under vacuum by the forced vibration of composite bars at free-free flexural resonance near 2000 Hz and at strain application below 0.000001. The damping of B/Al composites was found at all temperatures to be significantly greater than the damping of the Al2O3/Al and SiC/Ti composites, with little variation observed in the dynamic moduli of specimens having almost the same fiber content. It is concluded that on the practical level, the finding of a damping-strength correlation supports the use of composite damping measurements for the nondestructive evaluation of boron fiber strength in as-fabricated and heat-treated B/Al (6061) composites.

Dicarlo, J. A.↗

Nuclear data uncertainty propagation and modeling uncertainty impact evaluation in neutronics core simulation

Uncertainty analysis is a critical requirement in reactor simulation as it is used to quantify the reliability of best-estimate calculation. A comprehensive uncertainty analysis should characterize all sources of uncertainties in a computationally-feasible and scientifically-defendable manner. Here we employ a well-established reduced order modeling (ROM) based uncertainty quantification methodology to propagate uncertainties throughout neutronic calculations. ROM relies on recent advances in randomized data mining techniques applied to large data streams. In our proposed implementation, the nuclear data uncertainties are first propagated from multi-group level through lattice physics calculation to generate few-group parameter uncertainties, described using a vector of mean values and a covariance matrix. Employing an ROM-based compression of the covariance matrix, the few-group uncertainties are then propagated through downstream core simulation in a computationally efficient manner. This straightforward approach, albeit efficient as compared to brute force forward and/or adjoint-based methods, often employs a number of assumptions that have been unquestioned in the literature of neutronic uncertainty analysis. This manuscript argues that these assumptions could introduce another source of uncertainty referred to as modeling uncertainties, whose magnitude needs to be quantified in tandem with nuclear data uncertainties. Thus, our primary goal is to explore the interactions between these two uncertainty sources in order to assess whether modeling uncertainties have an impact on parameter uncertainties. To explore this endeavor, the impact of a number of modeling assumptions on core attributes uncertainties is quantified. The study employs a CANDU reactor model, with Serpent and NEWT as lattice physics solvers and NESTLE-C as core simulator. The modeling assumptions investigated include those related with the uncertainty propagation method employed, e.g., deterministic vs. stochastic, the few-group energy structure employed to represent the cross-sections, the resonance treatment in lattice physics calculation, the reference values for the cross-section, and the number of samples employed to render ROM compression. Results indicate that some of the modeling assumptions could have a non-negligible impact on the core responses propagated uncertainties, highlighting the need for a more comprehensive approach to combine parameter and modeling uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗