Results for “reversible computation” — Page 74

NASA NTRS1993

Issues for bringing digital libraries into public use

In much the same way that the field of artificial intelligence produced a cult which fervently believed that computers would soon think like human beings, the existence of electronic books has resurrected the paperless society as a utopian vision to some, an apocalyptic horror to others. In this essay we have attempted to provide realistic notions of what digital libraries are likely to become if they are a popular success. E-books are capable of subsuming most of the media we use today and have the potential for added functionality by being interactive. The environmental impact of having millions more computers will be offset to some degree, perhaps even exceeded, by the fact that televisions, stereos, VCR's, CD players, newspapers, magazines, and books will become part of the computer system or be made redundant. On the whole, large-scale use of digital libraries is likely to be a winning proposition. Whether or not this comes to pass depends on the directions taken by today's researchers and software developers. By involving the public, the effort being put into digital libraries can be leveraged into something which is big enough to make a real change for the better. If digital libraries remain the exclusive property of government, universities, and large research firms, then large parts of the world will remain without digital libraries for years to come, just as they have remained without digital phone service for far too long. If software companies try to scuttle the project by patenting crucial algorithms and using proprietary data formats, all of us will suffer. Let us reverse the errors of the past and create a truly open digital library system.

Flater, David W.↗

DOE OSTI2011

EFFICIENT THEORETICAL SCREENING OF SOLID SORBENTS FOR CO2 CAPTURE APPLICATIONS

Carbon dioxide is a major combustion product of coal, which once released into the air can contribute to global climate change. Current CO2 capture technologies for power generation processes including amine solvents and CaO-based sorbent materials require very energy intensive regeneration steps which result in significantly decreased efficiency. Hence, there is a critical need for new materials that can capture and release CO2 reversibly with acceptable energy costs if CO2 is to be captured and sequestered economically. Inorganic sorbents are one such class of materials which typically capture CO2 through the reversible formation of carbonates. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO2 capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. For a given solid, the first step is to attempt to extract thermodynamic properties from thermodynamic databases and available literatures. If the thermodynamic properties of the compound of interest are unknown, an ab initio thermodynamic approach is used to calculate them. These properties expressed conveniently as chemical potentials and heat of reactions, either from databases or from calculations, are further used for computing the thermodynamic reaction equilibrium properties of the CO2 absorption/desorption cycle based on the chemical potential and heat of reaction. Only those solid materials for which lower capture energy costs are predicted at the desired process conditions are selected as CO2 sorbent candidates and further considered for experimental validations. Solid sorbents containing alkali and alkaline earth metals have been reported in several previous studies to be good candidates for CO2 sorbent applications due to their high CO2 absorption capacity at moderate working temperatures. In addition to introducing our selection process in this presentation, we will present our results for solid systems of alkali and alkaline metal oxides, hydroxides and carbonates/bicarbonates to validate our methodology. Additionally, applications of our computational method to mixed solid systems of Li2O and SiO2 with different mixing ratios, we showed that increasing the Li2O/SiO2 ratio in lithium silicates increases their corresponding turnover temperatures for CO2 capture reactions. These theoretical predictions are in good agreement with available experimental findings.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2018

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

In this paper, we describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. Finally, the driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al 3 Sm are also calculated.

36 MATERIALS SCIENCE↗

DOE OSTI2019

A Landau-fluid closure for arbitrary frequency response

The kinetic Landau-fluid (LF) closure which can be regarded as the exact closure is derived. For Maxwellian plasma, the kinetic closure is the same as Hammett-Perkins closure in static limit and totally the same with Chang-Callen closure. A new LF closure for arbitrary frequency response constructed with harmonic average technique is presented in this paper. This new LF closure bridges the existing LF closures in the low and high frequency limits: it recovers Hammett-Perkins closure when weight coefficient κ = 0 and converges to Chang-Callen closure at high frequency when weight coefficient κ = 1. By picking an appropriate κ, the harmonic average closure contains both nonlocal transport and local transport and the resulting fluid response function of a three moment fluid model well matches the exact kinetic response function within the entire frequency range. On the computational side, a sum of diffusion-convection solves (SDCS) method is developed to facilitate numerical implementation of the harmonic average LF closure. By using SDCS method, good agreement is achieved for the response functions between driven initial-value simulations and matrix eigenvalue calculations within the BOUT++ framework. The harmonic average closure of shifted-Maxwellian is also outlined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Bimodal Nickel-Binding Site on Escherichia coli [NiFe]-Hydrogenase Metallochaperone HypA

[NiFe]-hydrogenase enzymes catalyze the reversible oxidation of hydrogen at a bimetallic active site and they are used by bacteria and archaea for anaerobic growth and pathogenesis. Maturation of the [NiFe]-hydrogenase requires several accessory proteins to assemble and insert the components of the active site. The penultimate maturation step is the delivery of nickel to a primed hydrogenase enzyme precursor protein, a process that is accomplished by two nickel metallochaperones, the accessory protein HypA and the GTPase HypB. Recent work demonstrated that nickel is rapidly transferred to HypA from GDP-loaded HypB within the context of a protein complex in a nickel selective and unidirectional process. To investigate the mechanism of metal transfer, we examined the allosteric effect of nucleotide cofactors and partner-proteins on the nickel environments of HypA and HypB by using a combination of biochemical, microbiological, computational, and spectroscopic techniques. We observed that loading HypB with either GDP or a non-hydrolyzable GTP analogue resulted in a similar nickel environment. In addition, interaction with a mutant version of HypA with disrupted nickel binding, H2Q-HypA, does not induce substantial changes to the HypB G-domain nickel site. Instead, the results demonstrate that HypB modifies the acceptor site of HypA. Analysis of a peptide maquette derived from the N-terminus of HypA revealed that nickel is predominately coordinated by atoms from the N-terminal Met-His- motif. Furthermore, HypA is capable of two nickel-binding modes at the N-terminus, a HypB-induced mode and a binding mode that mirrors the peptide maquette. Collectively, these results reveal that HypB brings about changes in the nickel coordination of HypA, providing a mechanism for the HypB-dependent control of the acquisition and release of nickel by HypA.

08 HYDROGEN↗

NASA NTRS1997

Effect of Display Color on Pilot Performance and Describing Functions

A study has been conducted with the full-spectrum, calligraphic, computer-generated display system to determine the effect of chromatic content of the visual display upon pilot performance during the landing approach maneuver. This study utilizes a new digital chromatic display system, which has previously been shown to improve the perceived fidelity of out-the-window display scenes, and presents the results of an experiment designed to determine the effects of display color content by the measurement of both vertical approach performance and pilot-describing functions. This method was selected to more fully explore the effects of visual color cues used by the pilot. Two types of landing approaches were made: dynamic and frozen range, with either a landing approach scene or a perspective array display. The landing approach scene was presented with either red runway lights and blue taxiway lights or with the colors reversed, and the perspective array with red lights, blue lights, or red and blue lights combined. The vertical performance measures obtained in this experiment indicated that the pilots performed best with the blue and red/blue displays. and worst with the red displays. The describing-function system analysis showed more variation with the red displays. The crossover frequencies were lowest with the red displays and highest with the combined red/blue displays, which provided the best overall tracking, performance. Describing-function performance measures, vertical performance measures, and pilot opinion support the hypothesis that specific colors in displays can influence the pilots' control characteristics during the final approach.

Chase, Wendell D.↗

DOE OSTI2022

Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

Dynamical electron correlation has a major impact on the computed values of molecular properties and the energetics of molecular processes. This study focused on the effect of dynamical electron correlation on the spectroscopic constants ($R$ e , $ω$ e , $D$ e ), and potential energy curves, Δ$E$($R$), of the covalently bound AH and AF molecules, A = B–F. The changes in the spectroscopic constants (Δ$R$ e , Δ$ω$ e , Δ$D$ e ) caused by dynamical correlation are erratic and, at times, even surprising. These changes can be understood based on the dependence of the dynamical electron correlation energies of the AH and AF molecules as a function of the bond distance, i.e., Δ$E$ DEC ($R$). At large $R$, the magnitude of Δ$E$ DEC ($R$) increases nearly exponentially with decreasing $R$, but this increase slows as $R$ continues to decrease and, in many cases, even reverses at very short $R$. The changes in Δ$E$ DEC ($R$) in the region around $R$ e were as unexpected as they were surprising, e.g., distinct minima and maxima were found in the curves of Δ$E$ DEC ($R$) for the most polar molecules. The variations in Δ$E$ DEC ($R$) for $R$ ≲ $R$ e are directly correlated with major changes in the electronic structure of the molecules as revealed by a detailed analysis of the spin-coupled generalized valence bond wave function. In conclusion, the results reported here indicate that we have much to learn about the nature of dynamical electron correlation and its effect on chemical bonds and molecular properties and processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes

Solid-electrolyte interphase (SEI) is the key component that enables all advanced electrochemical devices, the best representative of which is Li-ion battery (LIB). It kinetically stabilizes electrolytes at potentials far beyond their thermodynamic stability limits, so that cell reactions could proceed reversibly. Its ad hoc chemistry and formation mechanism has been a topic under intensive investigation since the first commercialization of LIB 25 years ago. Traditionally SEI can only be formed in nonaqueous electrolytes. However, recent efforts successfully transplanted this concept into aqueous media, leading to significant expansion in the electrochemical stability window of aqueous electrolytes from 1.23 V to beyond 4.0 V. This not only made it possible to construct a series of high voltage/energy density aqueous LIBs with unprecedented safety, but also brought high flexibility and even “open configurations” that have been hitherto unavailable for any LIB chemistries. While this new class of aqueous electrolytes has been successfully demonstrated to support diversified battery chemistries, the chemistry and formation mechanism of the key component, an aqueous SEI, has remained virtually unknown. In this work, combining various spectroscopic, electrochemical and computational techniques, we rigorously examined this new interphase, and comprehensively characterized its chemical composition, microstructure and stability in battery environment. A dynamic picture obtained reveals how a dense and protective interphase forms on anode surface under competitive decompositions of salt anion, dissolved ambient gases and water molecule. By establishing basic laws governing the successful formation of an aqueous SEI, the in-depth understanding presented in this work will assist the efforts in tailor-designing better interphases that enable more energetic chemistries operating farther away from equilibria in aqueous media.

25 ENERGY STORAGE↗

NASA NTRS1984

Boundary-layer linear stability theory

Most fluid flows are turbulent rather than laminar and the reason for this was studied. One of the earliest explanations was that laminar flow is unstable, and the linear instability theory was first developed to explore this possibility. A series of early papers by Rayleigh produced many notable results concerning the instability of inviscid flows, such as the discovery of inflectional instability. Viscosity was commonly thought to act only to stabilize the flow, and flows with convex velocity profiles appeared to be stable. The investigations that led to a viscous theory of boundary layer instability was reported. The earliest application of linear stability theory to transition prediction calculated the amplitude ratio of the most amplified frequency as a function of Reynolds number for a Blasius boundary layer, and found that this quantity had values between five and nine at the observed Ret. The experiment of Schubauer and Skramstad (1947) completely reversed the prevailing option and fully vindicated the Gottingen proponents of the theory. This experiment demonstrated the existence of instability waves in a boundary layer, their connection with transition, and the quantitative description of their behavior by the theory of Tollmien and Schlichting. It is generally accepted that flow parameters such as pressure gradient, suction and heat transfer qualitatively affect transition in the manner predicted by the linear theory, and in particular that a flow predicted to be stable by the theory should remain laminar. The linear theory, in the form of the e9, or N-factor is today in routine use in engineering studies of laminar flow. The stability theory to boundary layers with pressure gradients and suction was applied. The only large body of numerical results for exact boundary layer solutions before the advent of the computer age by calculating the stability characteristics of the Falkner-Skan family of velocity profiles are given. When the digital computer reached a stage of development which permit the direct solution of the primary differential equations, numerical results were obtained from the linear theory during the next 10 years for many different boundary layer flows: three dimensional boundary layers; free convention boundary layers; compressible boundary layers; boundary layers on compliant walls; a recomputation of Falkner-Skan flows; unsteady boundary layers; and heated wall boundary layers.

Leslie M Mack↗

DOE OSTI2024

Development of AlGaN‐Based Deep‐Ultraviolet Avalanche Photodetectors—Toward Their Intrinsic Characteristics

Al 0.6 Ga 0.4 N deep‐UV p–i–n avalanche photodiodes (APDs) are demonstrated grown by metalorganic chemical vapor deposition (MOCVD) on a (0001) c‐plane aluminum nitride (AlN) bulk substrate and fabricated both with and without an ion implantation process for mesa‐edge electric‐field termination. Three design considerations are taken into account: the optical absorption of the AlN bulk substrate, the photosensitivity of the APD, and the breakdown electric field. The MOCVD growth conditions of the AlGaN APD layers are optimized. Then, a detailed description of the seven device fabrication steps of the APDs is provided, which includes nitrogen ion implantation. The APDs fabricated by the ion implant process exhibit a dark‐current density under low reverse bias ≈1 × 10 −9 A cm −2 . This is one order of magnitude lower than the APD fabricated without ion implantation from the same wafer. The breakdown voltage of the APD is ≈−140 V. The calculated optical gain of the ion‐implanted APD beyond avalanche breakdown is ≈5.2 × 10 5 (current limited) and the device has an average zero‐bias photoresponse of ≈68 mA W −1 at a wavelength of 250 nm.

Jeong, Hoon [Department of Electronic Engineering ↗

DOE OSTI2023

Bayesian projection pursuit regression

In projection pursuit regression (PPR), a univariate response variable is approximated by the sum of $M$ “ridge functions,” which are flexible functions of one-dimensional projections of a multivariate input variable. Traditionally, optimization routines are used to choose the projection directions and ridge functions via a sequential algorithm, and $M$ is typically chosen via cross-validation. Here, we introduce a novel Bayesian version of PPR, which has the benefit of accurate uncertainty quantification. To infer appropriate projection directions and ridge functions, we apply novel adaptations of methods used for the single ridge function case ($M$=1), called the Bayesian Single Index Model; and use a Reversible Jump Markov chain Monte Carlo algorithm to infer the number of ridge functions $M$. We evaluate the predictive ability of our model in 20 simulated scenarios and for 23 real datasets, in a bake-off against an array of state-of-the-art regression methods. Finally, we generalize this methodology and demonstrate the ability to accurately model multivariate response variables. Its effective performance indicates that Bayesian Projection Pursuit Regression is a valuable addition to the existing regression toolbox.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

A User Guide to PARET/ANL (V.7.6) (Rev.1)

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA, and has been used by the Reactor Conversion Program to determine the expected transient behavior of a large number of reactors. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1991

An evaluation of three two-dimensional computational fluid dynamics codes including low Reynolds numbers and transonic Mach numbers

Full-potential, Euler, and Navier-Stokes computational fluid dynamics (CFD) codes were evaluated for use in analyzing the flow field about airfoils sections operating at Mach numbers from 0.20 to 0.60 and Reynolds numbers from 500,000 to 2,000,000. The potential code (LBAUER) includes weakly coupled integral boundary layer equations for laminar and turbulent flow with simple transition and separation models. The Navier-Stokes code (ARC2D) uses the thin-layer formulation of the Reynolds-averaged equations with an algebraic turbulence model. The Euler code (ISES) includes strongly coupled integral boundary layer equations and advanced transition and separation calculations with the capability to model laminar separation bubbles and limited zones of turbulent separation. The best experiment/CFD correlation was obtained with the Euler code because its boundary layer equations model the physics of the flow better than the other two codes. An unusual reversal of boundary layer separation with increasing angle of attack, following initial shock formation on the upper surface of the airfoil, was found in the experiment data. This phenomenon was not predicted by the CFD codes evaluated.

Hicks, Raymond M.↗

DOE OSTI2016

Activation of carbon dioxide by a terminal uranium–nitrogen bond in the gas-phase: a demonstration of the principle of microscopic reversibility

Activation of CO 2 is demonstrated by its spontaneous dissociative reaction with the gas-phase anion complex NUOCl 2 - , which can be considered as NUO + coordinated by two chloride anion ligands. This reaction was previously predicted by density functional theory to occur exothermically, without barriers above the reactant energy. In this paper, the present results demonstrate the validity of the prediction of microscopic reversibility, and provide a rare case of spontaneous dissociative addition of CO 2 to a gas-phase complex. The activation of CO 2 by NUOCl 2 - proceeds by conversion of a U[triple bond]N bond to a U[double bond]O bond and creation of an isocyanate ligand to yield the complex UO 2 (NCO)Cl 2 - , in which uranyl, UO 2 2+ , is coordinated by one isocyanate and two chloride anion ligands. This activation of CO 2 by a uranium(VI) nitride complex is distinctive from previous reports of oxidative insertion of CO 2 into lower oxidation state U(III) or U(IV) solid complexes, during which both C–O bonds remain intact. This unusual observation of spontaneous addition and activation of CO 2 by NUOCl 2 - is a result of the high oxophilicity of uranium. If the computed Gibbs free energy of the reaction pathway, rather than the energy, is considered, there are barriers above the reactant asymptotes such that the observed reaction should not proceed under thermal conditions. Finally, this result provides a demonstration that energy rather than Gibbs free energy determines reactivity under low-pressure bimolecular conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Integration of Low-Fidelity MDO and CFD-Based Redesign of Low-Boom Supersonic Transports

A mixed-fidelity low-boom multidisciplinary optimization (MDO) problem is formulated for integration of low-fidelity MDO and computational fluid dynamics (CFD) based low-boom inverse design optimization. The mixed-fidelity low-boom MDO problem aims to enforce the weight consistency for CFD-based low-boom inverse design optimization: the optimum low-boom configuration is designed for the weight at the start of cruise of the same configuration for the low-boom overland mission. Moreover, it also seeks the optimum trades among the maximum takeoff gross weight (MTOGW), cruise Mach, and range for the low-boom overland mission while meeting the requirement of flying a transatlantic overwater mission. A block coordinate optimization (BCO) method is developed to find an approximate solution of the mixed-fidelity low-boom MDO problem. The BCO method is successfully applied to generate two CFD-based low-boom configurations that closely match two reversed equivalent area targets with ground noise levels below 70 PLdB, respectively. Moreover, these CFD-based low-boom configurations can be obtained with minor wing modifications from the solutions of the low-fidelity MDO problem. The low-fidelity MDO solutions are Pareto points for constrained multiobjective optimization of MTOGW, low-boom cruise Mach, and low-boom range. The best low-boom concept has a predetermined fuselage shape tailored for passengers and main gear storage, carries 40 passengers at seat pitch of 48 in, flies a low-boom overland mission with cruise Mach of 1.8 and range of 2,950 nm, cruises overwater at Mach 1.8 with range of 3,600 nm, satisfies the specified constraints for landing/cruise/takeoff, has MTOGW of 145,164 lb, trims the low-boom cruise flight with fuel redistributions instead of control surface deflections, and has a reversed equivalent area distribution closely matching a target with ground noise level below 70 PLdB.

multidisciplinary optimization↗

NASA NTRSDate not supplied

Integration of Low-Fidelity MDO and CFD-Based Redesign of Low-Boom Supersonic Transports

A mixed-fidelity low-boom multidisciplinary optimization (MDO) problem is formulated for integration of low-fidelity MDO and computational fluid dynamics (CFD) based low-boom inverse design optimization. The mixed-fidelity low-boom MDO problem aims to enforce the weight consistency for CFD-based low-boom inverse design optimization: the optimum low-boom configuration is designed for the weight at the start of cruise of the same configuration for the low-boom overland mission. Moreover, it also seeks the optimum trades among the maximum takeoff gross weight (MTOGW), cruise Mach, and range for the low-boom overland mission while meeting the requirement of flying a transatlantic overwater mission. A block coordinate optimization (BCO) method is developed to find an approximate solution of the mixed-fidelity low-boom MDO problem. The BCO method is successfully applied to generate two CFD-based low-boom configurations that closely match two reversed equivalent area targets with ground noise levels below 70 PLdB, respectively. Moreover, these CFD-based low-boom configurations can be obtained with minor wing modifications from the solutions of the low-fidelity MDO problem. The low-fidelity MDO solutions are Pareto points for constrained multiobjective optimization of MTOGW, low-boom cruise Mach, and low-boom range. The best low-boom concept has a predetermined fuselage shape tailored for passengers and main gear storage, carries 40 passengers at seat pitch of 48 in, flies a low-boom overland mission with cruise Mach of 1.8 and range of 2,950 nm, cruises overwater at Mach 1.8 with range of 3,600 nm, satisfies the specified constraints for landing/cruise/takeoff, has MTOGW of 145,164 lb, trims the low-boom cruise flight with fuel redistributions instead of control surface deflections, and has a reversed equivalent area distribution closely matching a target with ground noise level below 70 PLdB.

low-boom supersonic transports↗

NASA NTRS2021

Integration of Low-Fidelity MDO and CFD-Based Redesign of Low-Boom Supersonic Transports

A mixed-fidelity low-boom multidisciplinary optimization (MDO) problem is formulated for integration of low-fidelity MDO and computational fluid dynamics (CFD) based low-boom inverse design optimization. The mixed-fidelity low-boom MDO problem aims to enforce the weight consistency for CFD-based low-boom inverse design optimization: the optimum low-boom configuration is designed for the weight at the start of cruise of the same configuration for the low-boom overland mission. Moreover, it also seeks the optimum trades among the maximum takeoff gross weight (MTOGW), cruise Mach, and range for the low-boom overland mission while meeting the requirement of flying a transatlantic overwater mission. A block coordinate optimization (BCO) method is developed to find an approximate solution of the mixed-fidelity low-boom MDO problem. The BCO method is successfully applied to generate two CFD-based low-boom configurations that closely match two reversed equivalent area targets with ground noise levels below 70 PLdB, respectively. Moreover, these CFD-based low-boom configurations can be obtained with minor wing modifications from the solutions of the low-fidelity MDO problem. The low-fidelity MDO solutions are Pareto points for constrained multiobjective optimization of MTOGW, low-boom cruise Mach, and low-boom range. The best low-boom concept has a predetermined fuselage shape tailored for passengers and main gear storage, carries 40 passengers at seat pitch of 48 in, flies a low-boom overland mission with cruise Mach of 1.8 and range of 2,950 nm, cruises overwater at Mach 1.8 with range of 3,600 nm, satisfies the specified constraints for landing/cruise/takeoff, has MTOGW of 145,164 lb, trims the low-boom cruise flight with fuel redistributions instead of control surface deflections, and has a reversed equivalent area distribution closely matching a target with ground noise level below 70 PLdB.

low-boom supersonic transports↗

DOE OSTI2010

Torsionally Responsive C[subscript 3]-Symmetric Azo Dyes: Azo−Hydrazone Tautomerism, Conformational Switching, and Application for Chemical Sensing

An efficient triple azo coupling reaction between anilines and phloroglucinol furnished a series of C{sub 3}-symmetric molecules 7-9 supporting multiple conjugation pathways that converge at the molecular core. A combination of {sup 1}H/{sup 13}C NMR spectroscopy, X-ray crystallography, and density functional theory computational studies provided a coherent picture of the [n,{pi}]-conjugated molecular core, which is best described as the tris(hydrazone) [rather than tris(azo)] tautomer stabilized by resonance-assisted hydrogen bonding. For a homologous series of compounds, an increase in the torsional angles between the planar molecular core and the peripheral aryl groups results in a systematic blue shift in the low-energy electronic transitions (7, 523 nm; 8, 505 nm; 9, 445 nm in CHCl{sub 3}) that qualitatively correlates with the shrinkage of effective conjugation through structural distortion. Similar spectral shifts could also be induced by amine substrates that interact with the intramolecular hydrogen-bonding network to trigger bond-twisting motions. Specifically, a brief exposure of a thin film of 7 to vapor samples of butyl-, hexyl-, diethyl-, and diisopropylamine resulted in a rapid and reversible color change from pink to dark-orange. Under similar conditions, however, triethylamine did not elicit any detectable color change, despite the fact that it has a significantly higher vapor pressure than n-hexylamine. These findings implicate that the hydrogen-bonding donor ability is a key requirement for the binding-induced conformational switching, which allows for direct naked-eye detection of volatile amines under ambient conditions.

08 HYDROGEN↗