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DOE OSTI2023

Widely Tunable Berry Curvature in the Magnetic Semimetal Cr 1+ δ Te 2

Abstract Magnetic semimetals have increasingly emerged as lucrative platforms hosting spin‐based topological phenomena in real and momentum spaces. Cr 1+ δ Te 2 is a self‐intercalated magnetic transition metal dichalcogenide (TMD), which exhibits topological magnetism and tunable electron filling. While recent studies have explored real‐space Berry curvature effects, similar considerations of momentum‐space Berry curvature are lacking. Here, the electronic structure and transport properties of epitaxial Cr 1+ δ Te 2 thin films are systematically investigated over a range of doping, δ (0.33 – 0.71). Spectroscopic experiments reveal the presence of a characteristic semi‐metallic band region, which shows a rigid like energy shift with δ. Transport experiments show that the intrinsic component of the anomalous Hall effect (AHE) is sizable and undergoes a sign flip across δ. Finally, density functional theory calculations establish a link between the doping evolution of the band structure and AHE: the AHE sign flip is shown to emerge from the sign change of the Berry curvature, as the semi‐metallic band region crosses the Fermi energy. These findings underscore the increasing relevance of momentum‐space Berry curvature in magnetic TMDs and provide a unique platform for intertwining topological physics in real and momentum spaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dynamic stability of a crude oil/brine interface: Effect of anion type

The chemical composition of the aqueous phase plays an essential role in water-based enhanced-oil recovery processes. The aqueous phase ionic profile affects the snap-off response of a crude oil-brine system by linking it to the brine-crude oil interfacial rheology. In this work, we focus on the effect of the anion on the snap-off response. To this end, a sample of crude oil from the Minnelusa Sandstone formation in Wyoming was selected, and several aqueous solutions were prepared with salts containing sodium cation and different anions (chlorides, sulfates, and phosphates) at two ionic strength values, 0.6 M and 6 mM, as cases of high- and low-salinity water. Interfacial tension, interfacial viscoelasticity and interface stability were analyzed as functions of aging time using pendant drop, dilatational rheology, and liquid bridge techniques, respectively. Here the results show that solutions with higher ionic strength led to the formation of more rigid interfaces, i.e. higher elastic modulus, and faster formation kinetics. In the low-salinity regime, solutions with polyvalent anions produce more viscoelastic interfaces at faster rates than solutions with monovalent anions. Finally, an excellent correlation (R 2 greater than 0.97) between the relative stability of the interfacial film, predicted in liquid bridge tests, and the ratio of interfacial tension and interfacial elastic modulus was found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu 2 P 4

The search for new thermoelectric materials has gained rapid progress in recent years as thermoelectric technology offers the potential for environmentally friendly and sustainable energy conversion methods from waste heat to electricity. In this work, we use first-principles calculations based on density functional theory to predict high thermoelectric performance in BaAu 2 P 4 , a layered Zintl compound with a small band gap. BaAu 2 P 4 exhibits crystallographic heterogeneity in which rigid [Au 2 P 4 ] 2– units are separated by layers of Ba 2+ cations, which are bonded relatively weakly to the lattice through electrostatic interactions. The phosphorus atoms are covalently bonded to each other and form infinite chains within the crystal. While the phosphorus chains facilitate large electrical conductivity, the presence of multiple bands near the Fermi level gives rise to an enhanced Seebeck coefficient. On the other hand, the loosely bound Ba along with Au strongly scatter the heat carrying acoustic phonons, significantly reducing the lattice thermal conduction along the stacking direction. As a consequence of this bonding hierarchy (i.e., coexisting rigid and fluctuating sublattices), BaAu 2 P 4 exhibits a large power factor and low lattice thermal conductivity, which results in a high thermoelectric figure of merit ($zT$). Thus, our findings should encourage the exploration of new thermoelectric materials in the family of layered compounds with small band gaps and crystallographic heterogeneity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe 2 bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe 2 for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Users manual: Dynamics of two bodies connected by an elastic tether, six degrees of freedom forebody and five degrees of freedom decelerator

The equations of motion and a computer program for the dynamics of a six degree of freedom body joined to a five degree of freedom body by a quasilinear elastic tether are presented. The forebody is assumed to be a completely general rigid body with six degrees of freedom; the decelerator is also assumed to be rigid, but with only five degrees of freedom (symmetric about its longitudinal axis). The tether is represented by a spring and dashpot in parallel, where the spring constant is a function of tether elongation. Lagrange's equation is used to derive the equations of motion with the Lagrange multiplier technique used to express the constraint provided by the tether. A computer program is included which provides a time history of the dynamics of both bodies and the tension in the tether.

Doyle, G. R., Jr.↗

NASA NTRS1985

Characteristic Elastic Systems of Time-Limited Optimal Maneuvers

Optimizing an elastic system and its active control is discussed. Maneuvers from an initial state to a final state in a finite time interval are considered. An active generalized control force that accomplishes the desired maneuver of a prespecified system is optimal if it minimizes a given quadratic cost function. By also varying a set of design parameters, the elastic system can be determined so as to further minimize the cost function. Here, the elastic system that minimizes the actual control cost is compared with the system that minimizes the ratio of actual cost to the cost of optimally maneuvering a rigid system of the same inertial properties. It is shown that an elastic system corresponding to an extremum of the ratio is actually a characteristic of the time-limited maneuver. Because both the spatial domain and the time interval are fixed, a characteristic elastic system is tuned to the specified temporal boundary conditions. The implication for rest-to-rest, spinup, and spin reversal maneuvers of spacecraft is that the optimal control for a characteristic elastic spacecraft is identical to the optimal control for the same spacecraft as if it were rigid.

Hale, A. L.↗

NASA NTRS1986

Symbolic generation of elastic rotor blade equations using a FORTRAN processor and numerical study on dynamic inflow effects on the stability of helicopter rotors

The process of performing an automated stability analysis for an elastic-bladed helicopter rotor is discussed. A symbolic manipulation program, written in FORTRAN, is used to aid in the derivation of the governing equations of motion for the rotor. The blades undergo coupled bending and torsional deformations. Two-dimensional quasi-steady aerodynamics below stall are used. Although reversed flow effects are neglected, unsteady effects, modeled as dynamic inflow are included. Using a Lagrangian approach, the governing equations are derived in generalized coordinates using the symbolic program. The program generates the steady and perturbed equations and writes into subroutines to be called by numerical routines. The symbolic program can operate on both expressions and matrices. For the case of hovering flight, the blade and dynamic inflow equations are converted to equations in a multiblade coordinate system by rearranging the coefficients of the equations. For the case of forward flight, the multiblade equations are obtained through the symbolic program. The final multiblade equations are capable of accommodating any number of elastic blade modes. The computer implementation of this procedure consists of three stages: (1) the symbolic derivation of equations; (2) the coding of the equations into subroutines; and (3) the numerical study after identifying mass, damping, and stiffness coefficients. Damping results are presented in hover and in forward flight with and without dynamic inflow effects for various rotor blade models, including rigid blade lag-flap, elastic flap-lag, flap-lag-torsion, and quasi-static torsion. Results from dynamic inflow effects which are obtained from a lift deficiency function for a quasi-static inflow model in hover are also presented.

Reddy, T. S. R.↗

NASA NTRS1987

Simultaneous structure/control optimization of large flexible spacecraft

This paper presents an approach to the simultaneous optimal design of a structure and control system for large flexible spacecrafts based on realistic objective function and constraints. The weight or total cost of structure and control system is minimized subject to constraints on the magnitude of response to a given disturbance involving both rigid-body and elastic modes. A nested optimization technique is developed to solve the combined problem. As an example, simple beam-like spacecraft under a steady-state white-noise disturbance force is investigated and some results of optimization are presented. In the numerical examples, the stiffness distribution, the location of controller and the control gains are optimized. Direct feedback control and linear quadratic optimal control laws are used with both inertial and non-inertial disturbing force. It is shown that the total cost is sensitive to the overall structural stiffness so that a simultaneous optimization of the structure and control system is indeed useful.

Onoda, Junjiro↗

NASA NTRS1987

An approach to structure/control simultaneous optimization for large flexible spacecraft

This paper presents an approach to the simultaneous optimal design of a structure and control system for large flexible spacecrafts based on realistic objective function and constraints. The weight or total cost of structure and control system is minimized subject to constraints on the magnitude of response to a given disturbance involving both rigid-body and elastic modes. A nested optimization technique is developed to solve the combined problem. As an example, simple beam-like spacecraft under a steady-state white-noise disturbance force is investigated and some results of optimization are presented. In the numerical examples, the stiffness distribution, location of controller, and control gains are optimized. Direct feedback control and linear quadratic optimal controls laws are used with both inertial and noninertial disturbing force. It is shown that the total cost is sensitive to the overall structural stiffness, so that simultaneous optimization of the structure and control system is indeed useful.

Onoda, Junjiro↗

NASA NTRS1994

The effect of inlet swirl on the dynamics of long annular seals in centrifugal pumps

This paper describes additional results from a continuing research program which aims to identify the dynamics of long annular seals in centrifugal pumps. A seal test rig designed at Heriot-Watt University and commissioned at Weir Pumps Research Laboratory in Alloa permits the identification of mass, stiffness, and damping coefficients using a least-squares technique based on the singular value decomposition method. The analysis is carried out in the time domain using a multi-fiequency forcing function. The experimental method relies on the forced excitation of a flexibly supported stator by two hydraulic shakers. Running through the stator embodying two symmetrical balance drum seals is a rigid rotor supported in rolling element bearings. The only physical connection between shaft and stator is the pair of annular gaps filled with pressurized water discharged axially. The experimental coefficients obtained from the tests are compared with theoretical values.

Ismail, M.↗

NASA NTRS2001

Projection Moire Interferometry Measurements of Micro Air Vehicle Wings

Projection Moire Interferometry (PMI) has been used to measure the structural deformation of micro air vehicle (MAV) wings during a series of wind tunnel tests. The MAV wings had a highly flexible wing structure, generically reminiscent of a bat s wing, which resulted in significant changes in wing shape as a function of MAV angle-of-attack and simulated flight speed. This flow-adaptable wing deformation is thought to provide enhanced vehicle stability and wind gust alleviation compared to rigid wing designs. Investigation of the potential aerodynamic benefits of a flexible MAV wing required measurement of the wing shape under aerodynamic loads. PMI was used to quantify the aerodynamically induced changes in wing shape for three MAV wings having different structural designs and stiffness characteristics. This paper describes the PMI technique, its application to MAV testing, and presents a portion of the PMI data acquired for the three different MAV wings tested.

Fleming, Gary A.↗

NASA NTRS2022

Design, Control, and Simulation of Tensegrity Based Kites

Due to lowering price and increased functionality, the future could bring in a huge number of UAVs flying in urban areas. In order to safely accommodate them, they should be fundamentally safe to fly. Unfortunately, current rigid designs could cause significant damage in case of a crash. To mitigate this problem, this report proposes constructing soft UAVs using tensegrity structures in order to mitigate the impact of collisions, effectively improving the safety of the vehicles and increasing public confidence in the use of UAVs. In this paradigm, the frame of the vehicle is designed using a tensegrity structure, a geometric structure composed of suspended elements of pure compression and pure tension, which during a collision can better absorb high stresses through elastic deformation. As a feasibility study we test this concept on an actuated tensegrity kite in a custom physics simulator, designed to simulate tensegrity structures with non-rigid rods, along with basic simulations of lift. Results show that this concept is feasible and that the kite can change orientation by actively changing the shape of the tensegrity structure.

Tensegrity↗

DOE OSTI2024

Leveraging Triphenylphosphine-Containing Polymers to Explore Design Principles for Protein-Mimetic Catalysts

Complex interactions between noncoordinating residues are significant yet commonly overlooked components of macromolecular catalyst function. While these interactions have been demonstrated to impact binding affinities and catalytic rates in metalloenzymes, the roles of similar structural elements in synthetic polymeric catalysts remain underexplored. Using a model Suzuki–Miyuara cross-coupling reaction, we performed a series of systematic studies to probe the interconnected effects of metal–ligand cross-links, electrostatic interactions, and local rigidity in polymer catalysts. To achieve this, a novel bifunctional triphenylphosphine acrylamide (BisTPPAm) monomer was synthesized and evaluated alongside an analogous monofunctional triphenylphosphine acrylamide (TPPAm). In model copolymer catalysts, increased initial reaction rates were observed for copolymers untethered by Pd complexation (BisTPPAm-containing) compared to Pd-cross-linked catalysts (TPPAm-containing). Further, incorporating local rigidity through secondary structure-like and electrostatic interactions revealed nonmonotonic relationships between composition and the reaction rate, demonstrating the potential for tunable behavior through secondary-sphere interactions. Lastly, through rigorous cheminformatics featurization strategies and statistical modeling, we quantitated relationships between chemical descriptors of the substrate and reaction conditions on catalytic performance. Collectively, these results provide insights into relationships among the composition, structure, and function of protein-mimetic catalytic copolymers.

Catalysts↗

DOE OSTI2019

13 C-Fingerprinting and Metabolic Flux Analysis of Bacterial Metabolisms

13 C-assisted metabolism analysis provides rigorous calculations of the intracellular reaction rates (i.e., fluxes) within the central metabolism of microbial hosts. This mapping of the intracellular network within microbes has proven to be essential for understanding the cell physiology. The approach is also a key to identifying central metabolic nodes, probing the rigidity of a metabolic network, revealing cofactor balances, and delineating hidden pathways. Here we present the methodology of using stable isotopic carbon substrates for both qualitative ( 13 C-fingerprinting of functional pathways) and quantitative (Metabolic Flux Analysis) metabolism studies on bacterial species. In this methodology, we include step-by-step instructions to use the open source WUflux software for the steady-state flux calculations based on labeling information of amino acids or free metabolites.

13C-MFA, Metabolites, Flux ratio, Metabolism, Prot↗

DOE OSTI2017

Interaction between a punch and an arbitrary crack or inclusion in a transversely isotropic half-space

Here, we consider the problem of an arbitrary shaped rigid punch pressed against the boundary of a transversely isotropic half-space and interacting with an arbitrary flat crack or inclusion, located in the plane parallel to the boundary. The set of governing integral equations is derived for the most general conditions, namely the presence of both normal and tangential stresses under the punch, as well as general loading of the crack faces. In order to verify correctness of the derivations, two different methods were used to obtain governing integral equations: generalized method of images and utilization of the reciprocal theorem. Both methods gave the same results. Axisymmetric coaxial case of interaction between a rigid inclusion and a flat circular punch both centered along the z-axis is considered as an illustrative example. Most of the final results are presented in terms of elementary functions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Multimode theory of electron hole transverse instability

We present Vlasov–Poisson three-dimensional linear stability analysis of an initially planar electron hole structure, solving for the distribution function by integration along unperturbed orbits. The non-sinusoidal potential perturbation shape (parallel to $B$ ) is expanded in eigenfunctions of the adiabatic Poisson operator, generalizing the prior assumption of a rigid shift of the equilibrium. We show that the shiftmode is then modified by a second discrete mode plus an integral over a continuum of wave-like modes. A rigorous treatment shows that the continuum can be approximated effectively by a single mode that satisfies the external wave dispersion relation, thus making the perturbation a weighted sum of three modes. We find numerically the solution for the complex instability frequency, and the corresponding three mode amplitudes determining the perturbation eigenmode. This multimode analysis refines the accuracy of the prior single-mode results, giving slightly higher growth rates at most parameters, as expected from the extra mode shape freedom. Oscillating modes near stability boundaries have larger mode distortions which help explain particle-in-cell simulations that observe instability up to ${\sim }20$ % beyond the prior shiftmode thresholds, and narrowing of the perturbation. At high magnetic field, the multimode analysis predicts a reduction of the already small growth rate.

Physics↗

DOE OSTI2021

Efficient Iridium Catalysts for Formic Acid Dehydrogenation: Investigating the Electronic Effect on the Elementary β-Hydride Elimination and Hydrogen Formation Steps

We report herein a series of Cp*Ir complexes containing a rigid 8-aminoquinolinesulfonamide moiety as highly efficient catalysts for the dehydrogenation of formic acid (FA). The complex [Cp*Ir(L)Cl] (HL = N-(quinolin-8-yl)benzenesulfonamide) displayed a high turnover frequency (TOF) of 2.97 × 10 4 h –1 and a good stability (>100 h) at 60 °C. Comparative studies of [Cp*Ir(L)Cl] with the rigid ligand and [Cp*Ir(L')Cl] (HL' = N-propylpypridine-2-sulfonamide) without the rigid aminoquinoline moiety demonstrated that the 8-aminoquinoline moiety could dramatically enhance the stability of the catalyst. The electron-donating ability of the N,N'-chelating ligand was tuned by functionalizing the phenyl group of the L ligand with OMe, Cl, and CF 3 to have a systematical perturbation of the electronic structure of [Cp*Ir(L)Cl]. Experimental kinetic studies and density functional theory (DFT) calculations on this series of Cp*Ir complexes revealed that (i) the electron-donating groups enhance the hydrogen formation step while slowing down the β-hydride elimination and (ii) the electron-withdrawing groups display the opposite effect on these reaction steps, which in turn leads to lower optimum pH for catalytic activity compared to the electron-donating groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Fractionation of Lignin for Selective Shape Memory Effects at Elevated Temperatures

We report a facile approach to control the shape memory effects and thermomechanical characteristics of a lignin-based multiphase polymer. Solvent fractionation of a syringylpropane-rich technical organosolv lignin resulted in selective lignin structures having excellent thermal stability coupled with high stiffness and melt-flow resistance. The fractionated lignins were reacted with rubber in melt-phase to form partially networked elastomer enabling selective programmability of the material shape either at 70 °C, a temperature that is high enough for rubbery matrix materials, or at an extremely high temperature, 150 °C. Utilizing appropriate functionalities in fractionated lignins, tunable shape fixity with high strain and stress recovery, particularly high-stress tolerance were maintained. Detailed studies of lignin structures and chemistries were correlated to molecular rigidity, morphology, and stress relaxation, as well as shape memory effects of the materials. The fractionation of lignin enabled enrichment of specific lignin properties for efficient shape memory effects that broaden the materials’ application window. Electron microscopy, melt-rheology, dynamic mechanical analysis and ultra-small angle neutron scattering were conducted to establish morphology of acrylonitrile butadiene rubber (NBR)-lignin elastomers from solvent fractionated lignins.

36 MATERIALS SCIENCE↗