A Lanthanum;#8208;Filled Carbon?Boron Clathrate
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Strobel, Timothy↗
SEARCH · Engineering Papers
Results for “family stability”
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Nozzle Aerodynamic Stability During a Throat Shift
An experimental investigation was conducted on the internal aerodynamic stability of a family of two-dimensional (2-D) High Speed Civil Transport (HSCT) nozzle concepts. These nozzles function during takeoff as mixer-ejectors to meet acoustic requirements, and then convert to conventional high-performance convergent-divergent (CD) nozzles at cruise. The transition between takeoff mode and cruise mode results in the aerodynamic throat and the minimum cross-sectional area that controls the engine backpressure shifting location within the nozzle. The stability and steadiness of the nozzle aerodynamics during this so called throat shift process can directly affect the engine aerodynamic stability, and the mechanical design of the nozzle. The objective of the study was to determine if pressure spikes or other perturbations occurred during the throat shift process and, if so, identify the caused mechanisms for the perturbations. The two nozzle concepts modeled in the test program were the fixed chute (FC) and downstream mixer (DSM). These 2-D nozzles differ principally in that the FC has a large over-area between the forward throat and aft throat locations, while the DSM has an over-area of only about 10 percent. The conclusions were that engine mass flow and backpressure can be held constant simultaneously during nozzle throat shifts on this class of nozzles, and mode shifts can be accomplished at a constant mass flow and engine backpressure without upstream pressure perturbations.
Kawecki, Edwin J.↗
Embedded pairs for optimal explicit strong stability preserving Runge–Kutta methods
We construct a family of embedded pairs for optimal explicit strong stability preserving Runge–Kutta methods of order 2 ≤ p ≤ 4 to be used to obtain numerical solution of spatially discretized hyperbolic PDEs. In this construction, the goals include non-defective property, large stability region, and small error values as defined in Dekker and Verwer (1984) and Kennedy et al. (2000). The new family of embedded pairs offer the ability for strong stability preserving (SSP) methods to adapt by varying the step-size. Through several numerical experiments, we assess the overall effectiveness in terms of work versus precision while also taking into consideration accuracy and stability.
97 MATHEMATICS AND COMPUTING↗
Structural Tolerance Factor Approach to Defect-Resistant I 2 -II-IV-X 4 Semiconductor Design
Recent work on quaternary semiconductors Cu 2 BaSn(S,Se) 4 and Ag 2 BaSnSe 4 for photovoltaic and thermoelectric applications, respectively, has shown the promise of exploring the broader family of defect-resistant I 2 -II-IV-X 4 materials (where I, II, and IV refer to the formal oxidation state of the metal cations and X is a chalcogen anion) with tetrahedrally coordinated I/IV cations and larger II cations (i.e., Sr, Ba, Pb, and Eu) for optoelectronic and energy-related applications. Chemical dissimilarity among the II and I/IV atoms represents an important design motivation because it presents a barrier to antisite formation, which otherwise may act as electronically harmful defects. We herein show how all 31 experimentally reported I 2 -II-IV-X 4 examples (with large II cations and tetrahedrally coordinated smaller I/IV cations), which form within five crystal structure types, are structurally linked. Based on these structural similarities, we derive a set of tolerance factors that serve as descriptors for phase stability within this family. Despite common usage in the well-studied perovskite system, Shannon ionic radii are found to be insufficient for predicting metal–chalcogen bond lengths, pointing to the need for experimentally derived correction factors as part of an empirically driven learning approach to structure prediction. Here, we use the tolerance factors as a predictive tool and demonstrate that four new I 2 -II-IV-X 4 compounds, Ag 2 BaSiS 4 , Ag 2 PbSiS 4 , Cu 2 PbGeS 4 , and Cu 2 SrSiS 4 , can be synthesized in correctly predicted phases. One of these compounds, Ag 2 PbSiS 4 , shows potentially promising optoelectronic properties for photovoltaic applications.
36 MATERIALS SCIENCE↗
An approach to simultaneous system design. II - Nonswitching gain and dynamic feedback compensation by algebraic geometric methods
This paper studies structured uncertainty problems in feedback system design, considers a compact parameterization of the space of linear dynamical systems and introduces 'base points' and 'critical points' as two algebraic-geometric objects that have significance in sensitivity and robustness studies, respectively. Using the Nevanlinna-Pick interpolation theory, the author obtains a necessary and sufficient condition for simultaneous stabilization of a structured one-parameter family of plants. A recent result due to Kharitonov, on the simultaneous stability of a parameterized family of polynomials, leads to a sufficiency condition for simultaneous stabilization of a structured multiparameter family of plants. Furthermore, the author considers 'simultaneous pole placement' of an r-tuple of plants as a means to arbitrarily tune the natural frequencies of a multimode linear dynamical system. The concept of 'nondegenerate' and 'twisted' r-tuples of plants is introduced as the pole placement problem is studied via Schubert enumerative geometry as an intersection problem on the associated Grassmannian. Various other design problems, viz., the strong stabilization problem and the dead beat control problem, are also considered.
Ghosh, Bijoy K.↗
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collectively referred to as AutoMech, that allow for the automatic prediction of the kinetics for large sets of reactions via ab initio transition-state-theory based master-equation calculations. The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors (e.g., SMILES or InChIs) to species labels in the mechanism, and a specification of the electronic structure and transition state theory models to be implemented. Here we illustrate the current utility of AutoMech through a study of the initial stages of pyrolysis for 3 sets of fuels: sequences of alkanes, alcohols, and aldehydes. For simplicity, the analysis focuses on abstractions from the fuel by H, CH 3 , and OH, and the decomposition of the resulting radicals. Altogether, there are a total of 166 input channels in these sets (more than 363 forward reactions when expanded to the full set of elementary reactions). The code successfully produces high quality rate estimates (with apparent uncertainties less than a factor of two in limited comparisons with experiment) for > 95% of these. For the radical decomposition reactions, the analysis includes predictions for the pressure dependence of the kinetics. This wide-ranging exploration illustrates (i) the effect of different levels of prediction on the expected accuracy, (ii) the branching between abstractions at different sites for different abstractors, (iii) the dependence of the rates on the chemical structure, and (iv) the variation in radical stabilities across chemical families. These results, as well as the demonstrated feasibility of the methodology, should find further utility in the development of accurate rate expressions for arbitrary fuels. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
Elliott, Sarah N.↗
Synthetic Accessibility and Sodium Ion Conductivity of the Na8–x A x P2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework
Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–x A x P2O9 (NAP), to understand the family’s thermodynamic stability, synthesizability, and ionic conduction. We show that the parent phase Na4TiP2O9 (NTP) undergoes a structural distortion (with accompanying conductivity transition) due to unstable phonons arising from pseudo-Jahn–Teller mode in the 1D titanium chains. Screening compounds in which Ti is substituted by other metals computationally reveal a number of candidates that are predicted to be low in formation energy and have high predicted ionic conductivities. High-throughput experimental and subsequent methodology optimization trials deliver one new compound, Na4SnP2O9 (NSP). X-ray diffraction (XRD), microscopy, and spectroscopy characterization indicate that the room-temperature structure of NSP is similar to the high-temperature, orthorhombic NTP phase but with some small unresolved structural differences. These uncharacterized structural details are speculated to limit the ion conductivity. Temperature-dependent XRD and electrochemical impedance spectroscopy indicate multiple coupled conductivity–structure transitions at a high temperature. We demonstrate the challenges with synthesis development and a priori identification of promising SSE phases as a major bottleneck in new (energy) materials development.
Chemical reactions↗
Bimolecular Reductive Elimination of Ethane from Pyridine(diimine) Iron Methyl Complexes: Mechanism, Electronic Structure, and Entry into [2+2] Cycloaddition Catalysis
The application of bimolecular reductive elimination to the activation of iron catalysts for alkene–diene cycloaddition is described. Key to this approach was the synthesis, characterization, electronic structure determination, and ultimately solution stability of a family of pyridine(diimine) iron methyl complexes with diverse steric properties and electronic ground states. Both the aryl-substituted, ( Me PDI)FeCH 3 and ( Et PDI)FeCH 3 ( R PDI = 2,6-(2,6-R 2 -C 6 H 3 N=CMe) 2 C 5 H 3 N), and the alkyl-substituted examples, ( Cy APDI)FeCH 3 ( Cy APDI = 2,6-(C 6 H 11 N=CMe) 2 C 5 H 3 N), have molecular structures significantly distorted from planarity and S = 3/2 ground states. The related N-arylated derivative bearing 2,6-di-isopropyl aryl substituents, ( iPr PDI)FeCH 3 , has an idealized planar geometry and exhibits spin crossover behavior from S = 1/2 to S = 3/2 states. At 23 °C under an N 2 atmosphere, both ( Me PDI)FeCH 3 and ( Et PDI)FeCH 3 underwent reductive elimination of ethane to form the iron dinitrogen precatalysts, [( Me PDI)Fe(N 2 )] 2 (μ-N 2 ) and [( Et PDI)Fe(N 2 )] 2 (μ-N 2 ), respectively, while ( iPr PDI)FeCH 3 proved inert to C–C bond formation. By contrast, addition of butadiene to all three iron methyl complexes induced ethane formation and generated the corresponding iron butadiene complexes, ( R PDI)Fe(η 4 -C 4 H 6 ) (R = Me, Et, i Pr), known precatalysts for the [2+2] cycloaddition of olefins and dienes. Kinetic, crossover experiments, and structural studies were combined with magnetic measurements and Mössbauer spectroscopy to elucidate the electronic and steric features of the iron complexes that enable this unusual reductive elimination and precatalyst activation pathway. Furthermore, transmetalation of methyl groups between iron centers was fast at ambient temperature and independent of steric environment or spin state, while the intermediate dimer underwent the sterically controlled rate-determining reaction with either N 2 or butadiene to access a catalytically active iron compound.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
On the instabilities of supersonic mixing layers - A high-Mach-number asymptotic theory
The stability of a family of tanh mixing layers is studied at large Mach numbers using perturbation methods. It is found that the eigenfunction develops a multilayered structure, and the eigenvalue is obtained by solving a simplified version of the Rayleigh equation (with homogeneous boundary conditions) in one of these layers which lies in either of the external streams. This analysis leads to a simple hypersonic similarity law which explains how spatial and temporal phase speeds and growth rates scale with Mach number and temperature ratio. Comparisons are made with numerical results, and it is found that this similarity law provides a good qualitative guide for the behavior of the instability at high Mach numbers. In addition to this asymptotic theory, some fully numerical results are also presented (with no limitation on the Mach number) in order to explain the origin of the hypersonic modes (through mode splitting) and to discuss the role of oblique modes over a very wide range of Mach number and temperature ratio.
Balsa, Thomas F.↗
A family of asymptotically stable control laws for flexible robots based on a passivity approach
A general family of asymptotically stabilizing control laws is introduced for a class of nonlinear Hamiltonian systems. The inherent passivity property of this class of systems and the Passivity Theorem are used to show the closed-loop input/output stability which is then related to the internal state space stability through the stabilizability and detectability condition. Applications of these results include fully actuated robots, flexible joint robots, and robots with link flexibility.
Lanari, Leonardo↗
The 32nd CDC: Robust stabilizer synthesis for interval plants using Nevanlina-pick theory
The synthesis of robustly stabilizing compensators for interval plants, i.e., plants whose parameters vary within prescribed ranges is discussed. Well-known H(sup infinity) methods are used to establish robust stabilizability conditions for a family of plants and also to synthesize controllers that would stabilize the whole family. Though conservative, these methods give a very simple way to come up with a family of robust stabilizers for an interval plant.
Bhattacharya, Saikat↗
Computational prediction of ferromagnetic 𝐴𝑇 6 𝑋 6 kagome compounds
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome 𝐴𝑇 6 𝑋 6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogs exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of noncollinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic structure analysis further reveals that predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Altogether, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magnetotransport phenomena.
Density functional calculations↗
An approach to simultaneous system design. I - Semialgebraic geometric methods
This paper introduces semialgebraic parameterization as an approach to analyze simultaneous stabilization and pole placement problems. Rational families of plants of a given McMillan degree, that are simultaneously stabilizable by a fixed family of compensators, are parameterized. For a discrete family of plants, the parameterization problem reduces to the simultaneous stabilization or the pole placement problem of a r-tuple of multi input multi output plants by a nonswitching compensator. It is shown that by removing a semialgebraic subset of a proper algebraic set, the 'space of plants' can be decomposed into components that are either simultaneously stabilizable or simultaneously unstabilizable. Under special cases, explicit parameterization of the semialgebraic set is obtained. Finally a necessary condition for the simultaneous stabilization of single input or single output plants is obtained.
Ghosh, B. K.↗
Stability margins for multilinear interval systems by way of phase conditions: A unified approach
A simple way of checking the stability with respect to an arbitrary stability region of a family of polynomials containing a vector of parameters varying within prescribed intervals is discussed. It is assumed that the parameters appear affine multilinearly in the characteristic polynomial coefficients. The condition proposed is simply to check the phase difference of the vertex polynomials. This test based on the mapping theorem significantly reduces computational complexity. Mathematical proofs are omitted. The results can be used to determine various stability margins of control systems containing interconnected interval subsystems. These include the gain, phase, time-delay, H(sup infinity), and nonlinear sector bounded stability margins of multilinear interval systems.
Keel, L. H.↗
NoRA: A Tensor Network Ansatz for Volume-Law Entangled Equilibrium States of Highly Connected Hamiltonians
Motivated by the ground state structure of quantum models with all-to-all interactions such as mean-field quantum spin glass models and the Sachdev-Ye-Kitaev (SYK) model, we propose a tensor network architecture which can accomodate volume law entanglement and a large ground state degeneracy. We call this architecture the non-local renormalization ansatz (NoRA) because it can be viewed as a generalization of MERA, DMERA, and branching MERA networks with the constraints of spatial locality removed. We argue that the architecture is potentially expressive enough to capture the entanglement and complexity of the ground space of the SYK model, thus making it a suitable variational ansatz, but we leave a detailed study of SYK to future work. We further explore the architecture in the special case in which the tensors are random Clifford gates. Here the architecture can be viewed as the encoding map of a random stabilizer code. We introduce a family of codes inspired by the SYK model which can be chosen to have constant rate and linear distance at the cost of some high weight stabilizers. We also comment on potential similarities between this code family and the approximate code formed from the SYK ground space.
Physics↗
An Undergraduate Intern Program at PACES
The University of Texas at El Paso (UTEP) established the Pan American Center for Earth and Environmental Studies (PACES) in 1995 to conduct basic and applied research that contributes to NASA's Mission to Planet Earth. Specifically, PACES provides a repository of remote sensing and other information that supports investigations into an improved understanding of geological, ecological and environmental processes occurring in the southwestern United States and Northern Mexico. Approximately 85% of UTEP's students come from El Paso County, a fast growing urban region representative of many large cities in the Southwest that have, or will soon have, a majority of their population composed of groups currently underrepresented in the scientific and technical workforce. UTEP's student population has an ethnic distribution (63% Hispanic, 32% Anglo, 3% African American, 1.5 % Asian American, and less than 1% Native American) that closely matches the demographics of the region it serves. Thus, UTEP has a mission to serve a multicultural population where minority students comprise the majority. Most Hispanic students at UTEP are primarily of Mexican origin. A large number are first or second-generation U.S. citizens. Characteristics that unite Hispanic students, in particular those of Mexican-origin, are a strong sense of family loyalty and a belief that all family members are responsible for contributing to the economic stability and well-being of the family. Most of their families are larger in number than the national average, and a variety of generations live together or share considerable resources. Thus, many young people feel an obligation and a desire to go to work at a young age and to continue working while in college, thereby assisting their parents and other family members. Older siblings understand that they have responsibilities to do household chores, to aid their younger siblings economically, and to assist elderly family members. This "work ethic" within the context of family responsisilities is often viewed as being as important as higher education aspirations by both parents and university students. As a consequence, much effort at UTEP has been placed in recent years upon creating opportunities for students to earn income while working on campus as undergraduate research assistants on research projects related to their majors. Work assignments of this sort serve to promote retention efforts, to introduce students with the possibility of graduate study and to develop students professionally. Also, the involvement of students in group-oriented research projects at UTEP which require frequent oral and written reports has been proven beneficial at promoting communication skills of students. Because an estimated 60% of UTEP's students are first-generation college students, many are often uncertain graduate education.
Starks, Scott A.↗
Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations
Any understanding of the thermodynamic driving forces active in the global cycles of earth abundant metals requires attendant knowledge of the bulk mineral free energies. This can be particularly challenging for metal (oxyhydr)oxide phases which at low temperature aqueous conditions can be produced at a variety of hydration states and particle sizes. Here we present high quality density functional theory calculations of the relative bulk stabilities of a geologically important family of polymorphic trivalent metal oxyhydroxide crystal structures MOOH (M=Cr, Al, Fe). To improve understanding of their relative stabilities we permute the metal cations into the various possible canonical structure types including goethite (isostructural to diaspore and bracewillite), lepidocrocite (isosctructural to boehmite), guyaniite, and grimaldiite. Electronic, vibrational, and magnetic contributions are considered on a consistent theoretical footing using hybrid functionals and converged plane-wave bases. We find the considered bulk structures to be thermodynamically degenerate within the precision of the available theory, despite the fact that the vibrational and magnetic contributions vary substantially among the cations. A significant conclusion is that Cr3+ supports strong hydrogen bonds, low O-H stretching frequencies and facile H movement relative to the other cations.
Prange, Micah P.↗