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At least 757 records · Page 42

Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles

Iron carbide (Fe x C y ) nanoparticles (NPs) are promising candidates for replacing platinum group metals in industrial applications, such as high-temperature Fischer–Tropsch synthesis. However, due to their amorphous nature, characterization of the active sites has been challenging experimentally and computationally. Here, using a combined density functional theory (DFT), neural network interatomic potential-assisted global optimization, and ensemble learning study, we evaluate dynamic surface changes associated with syngas (H and CO) interactions. For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe 182 C 88 NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe 182 C 88 NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. Lastly, we explore correlations between geometric and electronic features of the active sites and the adsorption of H (H ads ), using a regularized random forest machine learning algorithm. In doing so, we identified the Fe–C coordination number and p orbital occupancy as the most important descriptors affecting H ads . Furthermore, using a combined ML and quantum chemistry approach, our work demonstrates a general and efficient procedure for generating and probing complex surface phenomena on binary nanoparticles.

Adsorption↗

Synthesis and dynamic characteristics of large structures with rotating substructures

The variational equations of motion of large structures with rotating substructures are derived by the substructure synthesis approach, whereby a discretization procedure akin to the Rayleigh-Ritz method is used to represent the elastic motion of every substructure by a suitable set of admissible functions. Using an inclusion principle for gyroscopic systems, the effects on the predicted system dynamic characteristics of truncating the number of admissible functions used for each substructure can be assessed. Criteria for rational selection of admissible functions are presented.

Meirovitch, L.↗

Development of procedures for calculating stiffness and damping properties of elastomers in engineering applications. Part 2: Elastomer characteristics at constant temperature

Dynamic properties of a commerical polybutadiene compound were determined at a constant temperature of 32 C by a forced-vibration resonant mass type of apparatus. The constant thermal state of the elastomer was ensured by keeping the ambient temperature constant and by limiting the power dissipation in the specimen. Experiments were performed with both compression and shear specimens at several preloads (nominal strain varying from 0 to 5 percent), and the results are reported in terms of a complex stiffness as a function of frequency. Very weak frequency dependence is observed and a simple power law type of correlation is shown to represent the data well. Variations in the complex stiffness as a function of preload are also found to be small for both compression and shear specimens.

Gupta, P. K.↗

Ground resonance analysis using a substructure modeling approach

A convenient and versatile procedure for modeling and analyzing ground resonance phenomena is described and illustrated. A computer program is used which dynamically couples differential equations with nonlinear and time dependent coefficients. Each set of differential equations may represent a component such as a rotor, fuselage, landing gear, or a failed damper. Arbitrary combinations of such components may be formulated into a model of a system. When the coupled equations are formed, a procedure is executed which uses a Floquet analysis to determine the stability of the system. Illustrations of the use of the procedures along with the numerical examples are presented.

Chen, S. Y.↗

Ground resonance analysis using a substructure modeling approach

A convenient and versatile procedure for modeling and analyzing ground resonance phenomena is described and illustrated. A computer program is used which dynamically couples differential equations with nonlinear and time dependent coefficients. Each set of differential equations may represent a component such as a rotor, fuselage, landing gear, or a failed damper. Arbitrary combinations of such components may be formulated into a model of a system. When the coupled equations are formed, a procedure is executed which uses a Floquet analysis to determine the stability of the system. Illustrations of the use of the procedures along with the numerical examples are presented.

Chen, S.-Y.↗

Objective and automated measurement of dynamic vision functions

A phoria stimulus array and electro-oculographic (EOG) arrangements for measuring motor and sensory responses of subjects subjected to stress or drug conditions are described, along with experimental procedures. Heterophoria (as oculomotor function) and glare recovery time (time required for photochemical and neural recovery after exposure to a flash stimulus) are measured, in research aimed at developing automated objective measurement of dynamic vision functions. Onset of involuntary optokinetic nystagmus in subjects attempting to track moving stripes (while viewing through head-mounted binocular eyepieces) after exposure to glare serves as an objective measure of glare recovery time.

Flom, M. C.↗

Dynamics of rotationally periodic large space structure

The analysis of large area rotationally periodic space structures presented in the paper combines the finite element method, transfer matrix procedures, approximation methods, and periodic structure analysis to obtain computational efficiency. The computations used in the analysis indicate that additive damping mechanisms can be evaluated from the frequency response of the structure. The transient response can also be obtained from the frequency response to complete the dynamic analysis.

Mcdaniel, T. J.↗

Some comparison of ECMWF 3b and GFDL 3b analyses in the tropics

Owing to the problems that data assimilation procedures have in analyzing data in the tropics and to the apparent differences in the descriptions of the European Center for Medium Range Weather Forecasts (ECMWF) and Geophysical Fluid Dynamics Laboratory (GFDL) assimilation suites, a brief comparison was done of the resulting analyses in the tropics. Three cases each were selected for Standard Operating Procedures 1 and 2 at the 200 and 850 mb levels, the wind fields for 25 deg N 25 deg S were partitioned into a rotational and divergent component, and various statistics of each were calculated.

Julian, P. R.↗

New literal approximations for the longitudinal dynamic characteristics of flexible flight vehicles

The goal of the literal approximation method is to obtain simple literal (analytical) approximations for key dynamic characteristics of flexible flight vehicles. A basic question regarding the method is its usefulness as an additional design tool for existing design and simulation procedures. Two aspects of this question are: (1) ease of derivation and use of the literal approximations, and (2) the suitability of one set of literal approximations to describe the dynamics of a large set of significantly different vehicles. These issues are addressed by incorporating symbolic manipulation software into the literal approximation method for the analysis of a fifth order model of the longitudinal dynamics of a flexible flight vehicle. The automated literal approximation generated in this fashion reduces the manual derivation time by an approximate factor of four. A single set of literal approximations is shown to provide adequate approximations for the dynamics of significantly different flight vehicles configurations, such as an aircraft, a missile, and a hypersonic vehicle.

Livneh, Rafael↗

Flap-Lag-Torsion Stability in Forward Flight

An aeroelastic stability of three-degree flap-lag-torsion blade in forward flight is examined. Quasisteady aerodynamics with a dynamic inflow model is used. The nonlinear time dependent periodic blade response is calculated using an iterative procedure based on Floquet theory. The periodic perturbation equations are solved for stability using Floquet transition matrix theory as well as constant coefficient approximation in the fixed reference frame. Results are presented for both stiff-inplane and soft-inplane blade configurations. The effects of several parameters on blade stability are examined, including structural coupling, pitch-flap and pitch-lag coupling, torsion stiffness, steady inflow distribution, dynamic inflow, blade response solution and constant coefficient approximation.

Panda, B.↗

A hierarchical gray-box dynamic modeling methodology for direct-expansion cooling systems to support control stability analysis; Méthodologie de modélisation dynamique hiérarchique de type boîte grise pour les systèmes de refroidissement à détente directe afin de soutenir l'analyse de stabilité de la commande

In this paper, a gray-box dynamic modeling approach for direct-expansion cooling systems is presented. The overall approach incorporates a multi-stage training procedure that consists of 1) identification of component sub-models from quasi-steady-state performance data, 2) system model integration with estimation of refrigerant charge and 3) fine tuning of thermal capacitances of the evaporator and condenser to capture the system dynamic responses. Compared to traditional physics-based models, the proposed modeling approach has advantages including reduced engineering efforts in the model development phase, improved computational efficiency and enhanced prediction accuracy. The modeling method was validated using a 3-ton variable-speed heat pump and proved to be capable of accurately predicting the system transient behaviors over a wide range of operating conditions. The established dynamic model was then applied for control stability analysis, with a specific goal of determining a proper control execution time step. The case study results showed that the stable control execution time step could change significantly, from 3 sec to 19 sec, as the operating conditions and control settings vary, and a proper selection of the execution time step is critical to ensure stable and reliable operations.

42 ENGINEERING↗

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Coupled Approach for Structural Damage Detection with Incomplete Measurements

This historical work couples model order reduction, damage detection, dynamic residual/mode shape expansion, and damage extent estimation to overcome the incomplete measurements problem by using an appropriate undamaged structural model. A contribution of this work is the development of a process to estimate the full dynamic residuals using the columns of a spring connectivity matrix obtained by disassembling the structural stiffness matrix. Another contribution is the extension of an eigenvector filtering procedure to produce full-order mode shapes that more closely match the measured active partition of the mode shapes using a set of modified Ritz vectors. The full dynamic residuals and full mode shapes are used as inputs to the minimum rank perturbation theory to provide an estimate of damage location and extent. The issues associated with this process are also discussed as drivers of near-term development activities to understand and improve this approach.

James, George↗

A probabilistic approach to the dynamic analysis of ducts subjected to multibase harmonic and random excitation

The dynamic behavior of the discharge duct of the high-pressure oxidizer turbopump of a cryogenic rocket motor is investigated analytically. The probabilistic analysis program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress; Cruse et al., 1988) is used to treat the uncertainties due to random and harmonic excitation (e.g., pump noise, pump-induced harmonics, and combustion noise), variations in engine inlet pressure, and changes in system damping. The load modeling procedure, the variation in power-spectral density in different zones of the engine structure, and the dynamic structural-analysis technique are described, and the numerical results of the NESSUS analysis are presented in extensive tables and graphs and discussed in detail.

Debchaudhury, Amit↗

Dynamic Replanning of Low Noise Rotorcraft Operations

A new method for rapidly planning and dynamically replanning low noise rotorcraft flight operations is developed. A large database of rotorcraft maneuver segments is generated, and an acoustic cost is assigned to each segment by using a computationally efficient semiempirical rotorcraft noise modeling method that accurately models the changes in rotor noise caused by maneuvering flight. Combinatoric optimization techniques are then employed to combine these maneuver segments into a low noise optimal flight path. A simple heuristic for estimating the total acoustic cost required to reach the target location is developed and incorporated into the search algorithm, allowing the computation of low noise paths in seconds. A procedure for implementing an “anytime” version of the method is described, enabling feasible solutions to be dynamically replanned “on the fly”—i.e., in fractions of a second—and refined over time to a low noise optimal solution.

Greenwood, Eric↗

Evolution of Charge-Lattice Dynamics across the Kuramoto Synchronization Phase Diagram of Quantum Tunneling Polarons in Cuprate Superconductors

Because of its sensitivity to the instantaneous structure factor, S(Q,t = 0), Extended X-ray Absorption Fine Structure (EXAFS) is a powerful tool for probing the dynamic structure of condensed matter systems in which the charge and lattice dynamics are coupled. When applied to hole-doped cuprate superconductors, EXAFS has revealed the presence of internal quantum tunneling polarons (IQTPs). An IQTP arises in EXAFS as a two-site distribution for certain Cu–O pairs, which is also duplicated in inelastic scattering but not observed in standard diffraction measurements. The Cu–Sr pair distribution has been found to be highly anharmonic and strongly correlated to both the IQTPs and to superconductivity, as, for example, in YSr 2 Cu 2.75 Mo 0.25 O 7.54 (T c =84 K). In order to describe such nontrivial, anharmonic charge-lattice dynamics, we have proposed a model Hamiltonian for a prototype six-atom cluster, in which two Cu-apical-O IQTPs are charge-transfer bridged through Cu atoms by an O atom in the CuO 2 plane and are anharmonically coupled via a Sr atom. By applying an exact diagonalization procedure to this cluster, we have verified that our model indeed produces an intricate interplay between charge and lattice dynamics. Then, by using the Kuramoto model for the synchronization of coupled quantum oscillators, we have found a first-order phase transition for the IQTPs into a synchronized, phase-locked phase. Most importantly, we have shown that this transition results specifically from the anharmonicity. Finally, we have provided a phase diagram showing the onset of the phase-locking of IQTPs as a function of the charge-lattice and anharmonic couplings in our model. We have found that the charge, initially confined to the apical oxygens, is partially pumped into the CuO 2 plane in the synchronized phase, which suggests a possible connection between the synchronized dynamic structure and high-temperature superconductivity (HTSC) in doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mode Transitions in Glass Cockpit Aircraft: Results of a Field Study

One consequence of increased levels of automation in complex control systems is the presence of modes. A mode is a particular configuration of a control system that defines how human command inputs are interpreted. In complex systems, modes also often determine a specific allocation of control authority between the human and automated systems. Even in simple static devices (e.g., electronic watches, word processors), the presence of modes has been found to cause problems in either-the acquisition or production of skilled performance. Many of these problems arise due to the fact that the selection of a mode causes device behavior to be mediated by hidden internal state information. For these simple systems, many of these interaction problems can be solved by the design of appropriate feedback to communicate internal state information to the human operator. In complex dynamic systems, however, the design issues associated with modes seem to trancend the problem of merely communicating internal state information via displayed feedback. In complex supervisory control systems (e.g., aircraft, spacecraft, military command and control), a key function of modes is the selection of a particular configuration of control authority between the human operator and automated control systems. One mode may result in full manual control, another may result in a mix of manual and automatic control, while a third may result in full automatic control over the entire system. The human operator selects an appropriate mode as a function of current goals, operating conditions, and operating procedures. Thus, the operator is put in a position of essentially trying to control two coupled dynamic systems: the target system itself, and also a highly complex suite of automation controlling the target system. From a historical perspective, it should probably not come as a surprise that very little information is available to guide the design of mode-oriented control systems. The topic of function allocation (i.e., the proper division of control authority among human and computer) has a long history in human-machine systems research. Although this research has produced some relevant guidelines, a design approach capable of defining appropriate allocations of control function between the human and automation is not yet available. As a result, the function allocation decision itself has been allocated to the operator, to be performed in real-time, in the operation of mode-oriented control systems. A variety of documented aircraft accidents and incidents suggest that the real-time selection and monitoring of control modes is a weak link in the effective operation of complex supervisory control systems. Research in human-machine systems and human-computer interaction has barely scraped the surface of the problem of understanding how operators manage this task.The purpose of this paper is to present the results of a field study which examined how operators manage mode selection in a complex supervisory control system. Data on mode engagements using the Boeing B757/767 auto-flight system were collected during approach and descent into four major airports in the East Coast of the United States. Protocols documenting mode selection, automatic mode changes, pilot actions, quantitative records of flight-path variables, and verbal reports during and after mode engagements were collected by an observer from the jumpseat. Observations were conducted on two typical trips between three airports. Each trip was be replicated 11 times, which yielded a total of 22 trips and 66 legs on which data were collected. All data collected concerned the same flight numbers, and therefore, the same time of day, same type of aircraft, and identical operational environments (e.g., ATC facilities, weather patterns, traffic flow etc.)

Degani, Asaf↗

A method for the dynamic and thermal stress analysis of space shuttle surface insulation

The thermal protection system of the space shuttle consists of thousands of separate insulation tiles bonded to the orbiter's surface through a soft strain-isolation layer. The individual tiles are relatively thick and possess nonuniform properties. Therefore, each is idealized by finite-element assemblages containing up to 2500 degrees of freedom. Since the tiles affixed to a given structural panel will, in general, interact with one another, application of the standard direct-stiffness method would require equation systems involving excessive numbers of unknowns. This paper presents a method which overcomes this problem through an efficient iterative procedure which requires treatment of only a single tile at any given time. Results of associated static, dynamic, and thermal stress analyses and sufficient conditions for convergence of the iterative solution method are given.

Ojalvo, I. U.↗