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At least 91 records · Page 5

Floating reference frames for flexible spacecraft

Floating reference frames which move with the flexible body under dynamic analysis offer the advantages of a linear vibration analysis in the presence of large system rotations. When the deformations of an elastic continuum are expanded in terms of the free-free modes on an unconstrained system, the rigid body modes are found to be fixed in a reference frame called the Tisserand frame, with respect to which the relative momentum is zero. This result also guarantees the independence of small variations of frame motions and coordinates for all modes with nonzero natural frequencies, a condition which can greatly simplify the formulation of equations of motion. A Modified Tisserand Constraint is introduced in order to define a floating reference frame with similar properties for an elastic body which contains spinning rotors.

Canavin, J. R.↗

Beyond Ammonia: Nitrogen–Element Bond Forming Reactions with Coordinated Dinitrogen

The functionalization of coordinated dinitrogen to form nitrogen-element bonds en route to nitrogen-containing molecules is a long-standing challenge in chemical synthesis. The strong triple bond and the non-polarity of the N 2 molecule pose thermodynamic and kinetic challenges for promoting reactivity. Although heterogeneous, homogeneous and biological catalysts are all known for catalytic nitrogen fixation to ammonia, the catalytic synthesis of more complicated nitrogen-containing organic molecules has far less precedent. Examples of silyl radical additions to coordinated nitrogen to form silylamines stands as the lone example of a catalytic reaction involving N 2 to form a product other than ammonia. Our review surveys the field of molecular transition metal complexes, as well as recent boron examples for the formation of nitrogen-element bonds. Emphasis is placed on the coordination and activation modes of N 2 in the various metal compounds from across the transition series and how these structures can rationally inform reactivity studies. Over the past few decades, the field has evolved from the addition of carbon electrophiles in a manner similar to protonation reactions to more organometallic-inspired reactivity including insertions, 1,2-additions and cycloadditions. Various N–C, N–Si and N–B bond-forming reactions have been discovered highlighting that the challenge for catalytic chemistry is not in the reactivity of coordinated dinitrogen but rather removal of the functionalized ligand from the coordination sphere of the metal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FLORA Equilibrium and Stability Code Archive

FLORA solves, in a 2-D domain (radial and axial dimensions) with a specified azimuthal Fourier mode, for the linearized stability of a long, thin, axisymmetric plasma equilibrium in an applied magnetic field. Before the stability equation is solved, FLORA solves a set of simple equations for pressure balance that specify the equilibrium magnetic field and plasma pressure in the long-thin limit given a simplified description of the magnetic coils. It uses an initial-value method for the linear stability problem in which an equilibrium is given an initial perturbation to its magnetic field, and the temporal behavior of the perturbation is followed. The perturbation has been Fourier expanded in the azimuthal coordinate; each azimuthal mode must be examined separately. The complex partial differential equation of motion for the perturbed radial displacement of the field lines is solved as a coupled system of two real p.d.e.'s and the solution consists of two parts, the real part and the imaginary part. The system is solved by bringing the coupling terms in each equation to the right side and using an iterative technique.

Cohen, Bruce [Lawrence Livermore National Laborato↗

Parsed synthesis of pyocyanin via co-culture enables context-dependent intercellular redox communication

Abstract Background Microbial co-cultures and consortia are of interest in cell-based molecular production and even as “smart” therapeutics in that one can take advantage of division of labor and specialization to expand both the range of available functions and mechanisms for control. The development of tools that enable coordination and modulation of consortia will be crucial for future application of multi-population cultures. In particular, these systems would benefit from an expanded toolset that enables orthogonal inter-strain communication. Results We created a co-culture for the synthesis of a redox-active phenazine signaling molecule, pyocyanin (PYO), by dividing its synthesis into the generation of its intermediate, phenazine carboxylic acid (PCA) from the first strain, followed by consumption of PCA and generation of PYO in a second strain. Interestingly, both PCA and PYO can be used to actuate gene expression in cells engineered with the soxRS oxidative stress regulon, although importantly this signaling activity was found to depend on growth media. That is, like other signaling motifs in bacterial systems, the signaling activity is context dependent. We then used this co-culture’s phenazine signals in a tri-culture to modulate gene expression and production of three model products: quorum sensing molecule autoinducer-1 and two fluorescent marker proteins, eGFP and DsRed. We also showed how these redox-based signals could be intermingled with other quorum-sensing (QS) signals which are more commonly used in synthetic biology, to control complex behaviors. To provide control over product synthesis in the tri-cultures, we also showed how a QS-induced growth control module could guide metabolic flux in one population and at the same time guide overall tri-culture function. Specifically, we showed that phenazine signal recognition, enabled through the oxidative stress response regulon soxRS, was dependent on media composition such that signal propagation within our parsed synthetic system could guide different desired outcomes based on the prevailing environment. In doing so, we expanded the range of signaling molecules available for coordination and the modes by which they can be utilized to influence overall function of a multi-population culture. Conclusions Our results show that redox-based signaling can be intermingled with other quorum sensing signaling in ways that enable user-defined control of microbial consortia yielding various outcomes defined by culture medium. Further, we demonstrated the utility of our previously designed growth control module in influencing signal propagation and metabolic activity is unimpeded by orthogonal redox-based signaling. By exploring novel multi-modal strategies for guiding communication and consortia outcome, the concepts introduced here may prove to be useful for coordination of multiple populations within complex microbial systems.

Chun, Kayla↗

Advances in Machine and Deep Learning for Modeling and Real-time Detection of Multi-Messenger Sources

We live in momentous times. The science community is empowered with an arsenal of cosmic messengers to study the universe in unprecedented detail. Gravitational waves, electromagnetic waves, neutrinos, and cosmic rays cover a wide range of wavelengths and timescales. Combining and processing these datasets that vary in volume, speed, and dimensionality requires new modes of instrument coordination, funding, and international collaboration with a specialized human and technological infrastructure. In tandem with the advent of large-scale scientific facilities, the last decade has experienced an unprecedented transformation in computing and signal-processing algorithms. The combination of graphics processing units, deep learning, and the availability of open source, high-quality datasets has powered the rise of artificial intelligence. This digital revolution now powers a multibillion dollar industry, with far-reaching implications in technology and society. In this chapter, we describe pioneering efforts to adapt artificial intelligence algorithms to address computational grand challenges in multi-messenger astrophysics. We review the rapid evolution of these disruptive algorithms, from the first class of algorithms introduced in early 2017 to the sophisticated algorithms that now incorporate domain expertise in their architectural design and optimization schemes. We discuss the importance of scientific visualization and extreme-scale computing in reducing time-to-insight and obtaining new knowledge from the interplay between models and data.

Artificial Intelligence↗

Collective coordinate fix in the path integral

Collective coordinates are frequently employed in path integrals to manage divergences caused by fluctuations around saddle points that align with classical symmetries. These coordinates parametrize a manifold of zero modes and more broadly provide judicious coordinates on the space of fields. However, changing from local coordinates around a saddle point to more global collective coordinates is remarkably subtle. The main complication is that the mapping from local coordinates to collective coordinates is generically multivalued. Consequently one is forced to either restrict the domain of path integral in a delicate way, or otherwise correct for the multivaluedness by dividing the path integral by certain intersection numbers. We provide a careful treatment of how to fix collective coordinates while accounting for these intersection numbers, and then demonstrate the importance of the fix for free theories. We also provide a detailed study of the fix for interacting theories and show that the contributions of higher intersections to the path integral can be nonperturbatively suppressed. Using a variety of examples ranging from single-particle quantum mechanics to quantum field theory, we explain and resolve various pitfalls in the implementation of collective coordinates. Published by the American Physical Society 2024

Bhattacharya, Arindam (ORCID:0000000244578926)↗

Electrolyte Solvation and Ionic Association: Part IX. Structures and Raman Spectroscopic Characterization of LiFSI Solvates

The bis(fluorosulfonyl)imide anion N(SO 2 F) 2 ⁻ (i.e., FSI⁻) (also referred to as bis(fluorosulfonyl)amide (i.e., FSA-) and imidodi(sulphuryl fluoride)) has attracted tremendous interest in recent years for its utility in both lithium salts and ionic liquids for battery electrolyte applications. To facilitate the understanding of the characteristics of this anion, crystal structures are reported here for the uncoordinated anion in LiFSI-based solvates with cryptand CRYPT-222 and tetraglyme (G4). These crystalline solvates were analyzed by Raman spectroscopy to aid in assigning the Raman bands to the modes of ion coordination found in liquid electrolytes. These structures, as well as a thorough review of other relevant crystallographic data, provide insights into the rather remarkable properties of the FSI- anion with regard to solvate formation and electrolyte properties.

25 ENERGY STORAGE↗

A method for determining the response of space shuttle to atmospheric turbulence. Volume 2: Computer program description and usage instructions

A description is given of a computer program which calculates the response of an elastic aerospace vehicle to random and discrete turbulence. The program uses vibration modes as generalized coordinates. Inputs to the program include modal information, generalized aerodynamic forces, flight data, stability augmentation system description, and description of the disturbing function. Program outputs include tabulations of the ratio of root-mean-square response to root-mean-square turbulence and response upward zero crossings per second, and SC4020 plots of transfer functions, response power spectral densities, and Nyquist stability traces.

Huntington, R.↗

Hybrid analytical technique for the nonlinear analysis of curved beams

The application of a two-step hybrid technique to the geometrically nonlinear analysis of curved beams is used to demonstrate the potential of hybrid analytical techniques in nonlinear structural mechanics. The hybrid technique is based on successive use of the perturbation method and a classical direct variational procedure. The functions associated with the various-order terms in the perturbation expansion of the fundamental unknowns, and their sensitivity derivatives with respect to material and geometric parameters of the beam, are first obtained by using the perturbation method. These functions are selected as coordinate functions (or modes) and the classical direct variational technique is then used to compute their amplitudes. The potential of the proposed hybrid technique for nonlinear analysis of structures is discussed. The effectiveness of the hybrid technique is demonstrated by means of numerical examples. The symbolic computation system Mathematica is used in the present study. The tasks performed on Mathematica include: (1) generation of algebraic expressions for the perturbation functions of the different response quantities and their sensitivity derivatives: and (2) determination of the radius of convergence of the perturbation series.

Noor, A. K.↗

Experimentally Determined Crack Location and Mixed Mode Stress Intensity Factors

This presentation first examines five strain field equations: the two modes of the Westergaard equations, and a mixed mode; the generalized coordinate system, and the significance testing of coefficients. It also discusses the weighted multiple linear least squares method, which shows why it is difficult to find the crack tip. The presentation then discusses the experiments to examine stress intensity. Lastly, comparison of finite element method results and experimental results is reviewed.

Zachary, Loren W.↗

Time simulation of flutter with large stiffness changes

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for a basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness, and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few apriori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Karpel, Mordechay↗

Time simulation of flutter with large stiffness changes

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few a priori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Karpel, M.↗

Using Distributed Fiber-optic Strain Sensing to Estimate Generalized Modal Coordinates from Flight-test Data

A method for estimating the generalized modal coordinates of an aircraft during flight has been developed. The Fiber-optic Sensing System (FOSS) offers an efficient and cost-effective method of measuring the strain at thousands of points along the wings. The estimation of modal coordinates was implemented as a two-step process. First, a maximum likelihood method is used to estimate the statistical properties of the sensors and generalized modal coordinates. Second, the strain mode shapes from the finite element model are used along with the statistical properties from the first step to estimate the generalized modal coordinates over time. Using simulated data from the X-56A Multi-Utility Technology Testbed (MUTT), different methods of modal coordinate estimation were compared to demonstrate the benefits and weaknesses of each. These were compared against the exact solution and an ordinary least squares (a more traditional method) estimate. Modal coordinate estimation methods were then applied to flight-test data from the X-56A aircraft to show that the method continues to work well with actual test data. The new estimation method provides insights unavailable from more classical approaches.

Jeffrey Ouellette↗

Telerobotic research for in-space structural assembly and servicing

The paper reviews Langley's Telerobotic Technology Program and the recent and planned research in automated space assembly. Research areas include multiple manipulator coordination and control, automatic modes, evaluation of control modalities for teleoperated tasks, active sensing for world modeling and control, and architectures for distributed telerobotic systems. Studies of master/slave teleoperators performing representative space tasks showed that current teleoperator systems can be used to accomplish remote space operations. These studies also identified that research is required to improve the systems to reduce operator workload and task completion time. Closed-loop noncontact and contact sensor based control for automatic acquisition, positioning, and active compliance have been developed. A control structure for multiple manipulator coordination and control with manual, shared, and automatic modes performing space type tasks is being evaluated.

Meintel, Alfred J., Jr.↗

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu 12 Sb 4 S 13 Tetrahedrites

Materials based on cubic tetrahedrites (Cu 12 Sb 4 S 13 ) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity (κ L ). We explain the microscopic origin of the glasslike κ L in Cu 12 Sb 4 S 13 by explicitly treating anharmonicity up to quartic terms for both phonon energies and phonon scattering rates. We show that the strongly unstable phonon modes associated with trigonally coordinated Cu atoms are anharmonically stabilized above approximately 100 K and continue hardening with increasing temperature in accord with experimental data. This temperature-induced hardening effect reduces scattering of heat carrying acoustic modes by reducing the available phase space for three-phonon processes, thereby balancing the conventional ∝ T increase in scattering due to phonon population and yielding nearly temperature independent κ L . Furthermore, we find that very strong phonon broadening leads to a qualitative breakdown of the conventional phonon-gas model and modify the dominant heat transport mechanism from the particlelike phonon wave packet propagation to incoherent contributions described by the off-diagonal terms in the heat-flux operator, which are typically prevailing in glasses and disordered crystals. Furthermore, our work paves the way to a deeper understanding of glasslike thermal conductivity in complex crystals with strong anharmonicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Excited-state vibronic coherences and intramolecular charge transfer dynamics of the photoinactive cyanobacteriochrome NpF2164g5

We have characterized the excited-state structural dynamics that follow optical excitation of the photoinactive cyanobacteriochrome (CBCR) NpF2164g5 to determine the first events along the photoisomerization reaction coordinate of the phycocyanobilin (PCB) chromophore in red-to-green photoactive CBCRs. Within 25 fs of photoexcitation to the first excited singlet state, S1, a cross peak begins to develop below the diagonal of the broadband two-dimensional electronic spectrum (2DES) owing to the formation of a twisted conformation of the PCB chromophore with an enhanced intramolecular charge-transfer (ICT) character. Excited-state coherent wavepacket motions, including a torsion of the methine bridge between rings C and D and the carbon–hydrogen out-of-plane (HOOP) wagging vibration, are rapidly damped as the cross peak forms. This finding supports an assignment of the torsional and HOOP modes to the reaction coordinate of a coherent nonadiabatic mechanism. The ICT process is accompanied by an ultrafast Stokes shift and rapidly damped oscillations at the torsional mode’s frequency, which are sensed by measurements of the energy gap of the cross peak using its first moment with respect to the detection frequency axis of the 2DES spectrum. Furthermore, these results have the further implication that polar side chains of nearby amino acid residues in the binding site of the PCB chromophore can manipulate the barrier height for photoisomerization in red-to-green photoactive CBCRs and in phytochromes by redistributing the π-electron density along the methine bridge between the C and D rings.

Charge transfer↗

Improvements in Block-Krylov Ritz Vectors and the Boundary Flexibility Method of Component Synthesis

A method of dynamic substructuring is presented which utilizes a set of static Ritz vectors as a replacement for normal eigenvectors in component mode synthesis. This set of Ritz vectors is generated in a recurrence relationship, proposed by Wilson, which has the form of a block-Krylov subspace. The initial seed to the recurrence algorithm is based upon the boundary flexibility vectors of the component. Improvements have been made in the formulation of the initial seed to the Krylov sequence, through the use of block-filtering. A method to shift the Krylov sequence to create Ritz vectors that will represent the dynamic behavior of the component at target frequencies, the target frequency being determined by the applied forcing functions, has been developed. A method to terminate the Krylov sequence has also been developed. Various orthonormalization schemes have been developed and evaluated, including the Cholesky/QR method. Several auxiliary theorems and proofs which illustrate issues in component mode synthesis and loss of orthogonality in the Krylov sequence have also been presented. The resulting methodology is applicable to both fixed and free- interface boundary components, and results in a general component model appropriate for any type of dynamic analysis. The accuracy is found to be comparable to that of component synthesis based upon normal modes, using fewer generalized coordinates. In addition, the block-Krylov recurrence algorithm is a series of static solutions and so requires significantly less computation than solving the normal eigenspace problem. The requirement for less vectors to form the component, coupled with the lower computational expense of calculating these Ritz vectors, combine to create a method more efficient than traditional component mode synthesis.

Carney, Kelly Scott↗