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DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗

DOE OSTI2016

Interaction of external n = 1 magnetic fields with the sawtooth instability in low- q RFX-mod and DIII-D tokamaks

External n = 1 magnetic fields are applied in RFX-mod and DIII-D low safety factor Tokamak plasmas to investigate their interaction with the internal MHD dynamics and in particular with the sawtooth instability. In these experiments the applied magnetic fields cause a reduction of both the sawtooth amplitude and period, leading to an overall stabilizing effect on the oscillations. In RFX-mod sawteeth eventually disappear and are replaced by a stationary m = 1, n = 1 helical equilibrium without an increase in disruptivity. However toroidal rotation is significantly reduced in these plasmas, thus it is likely that the sawtooth mitigation in these experiments is due to the combination of the helically deformed core and the reduced rotation. The former effect is qualitatively well reproduced by nonlinear MHD simulations performed with the PIXIE3D code. The results obtained in these RFX-mod experiments motivated similar ones in DIII-D L-mode diverted Tokamak plasmas at low q 95 . These experiments succeeded in reproducing the sawtooth mitigation with the approach developed in RFX-mod. In DIII-D this effect is correlated with a clear increase of the n = 1 plasma response, that indicates an enhancement of the coupling to the marginally stable n = 1 external kink, as simulations with the linear MHD code IPEC suggest. A significant rotation braking in the plasma core is also observed in DIII-D. Finally, numerical calculations of the neoclassical toroidal viscosity (NTV) carried out with PENT identify this torque as a possible contributor for this effect.

3D magnetic fields↗

DOE OSTI2018

Influence of Plasma Unsteadiness on the Spectrum and Shape of Microwave Pulses in a Plasma Relativistic Microwave Amplifier

Dependence of the shape of a microwave pulse in a plasma relativistic microwave amplifier (PRMA) on the initial plasma electron density in the system is detected experimentally. Depending on the plasma density, fast disruption of amplification, stable operation of the amplifier during the relativistic electron beam (REB) pulse, and its delayed actuation can take place. A reduction in the output signal frequency relative to the input frequency is observed experimentally. The change in the shape of the microwave signal and the reduction in its frequency are explained by a decrease in the plasma density in the system. The dynamics of the plasma density during the REB pulse is determined qualitatively from the experimental data by using the linear theory of a PRMA with a thin-wall hollow electron beam. The processes in a PRMA are analyzed by means of the KARAT particle-in-cell code. It is shown that REB injection is accompanied by an increase in the mean energy of plasma electrons and a significant decrease in their density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Scientific Data Compression for Large Scale Computational Fluid Dynamics (CFD) Simulations

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and General Electric (GE) investigated methods for reducing the size of large computational fluid dynamics (CFD) simulation datasets using scientific data compression techniques. The work focused on adapting the MultiGrid Adaptive Reduction of Data (MGARD) compression framework and integrating it with high-performance I/O and visualization tools used in CFD workflows. MGARD uses hierarchical multilevel decomposition to enable error-controlled compression of floating-point scientific data while preserving quantities of interest. During the project, MGARD compression was integrated with the ADIOS I/O framework and visualization tools such as ParaView to enable efficient storage, transfer, and analysis of simulation data. The collaboration also explored approaches for improving compression performance for CFD data defined on unstructured meshes. Results demonstrate that scientific data compression can significantly reduce storage requirements and improve data management for large-scale CFD simulations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1975

Recent developments in multiplane-multispeed balancing of flexible rotors in the United States

This paper describes current developments in the evolution of a computer-implemented balancing procedure which permits flexible rotors to be precisely balanced in a cost-effective manner. Corrections in virtually any reasonable number of planes, computed by the procedure using signals from vibration sensors at critical locations, permit rotor operation over any design speed range. Steady-state operation at undamped critical speeds has been demonstrated. Results of recent test efforts indicate that the procedure can be applied with equal effectiveness to rotors of any size. Manufacturing and overhaul cost reductions are expected to flow from its adoption, together with performance advantages from operation in hitherto restricted dynamic regimes.-

Badgley, R. H.↗

NASA NTRS1979

Evaluation of feasibility of prestressed concrete for use in wind turbine blades

A preliminary evaluation of the feasibility of the use of prestressed concrete as a material for low cost blades for wind turbines was conducted. A baseline blade design was achieved for an experimental wind turbine that met aerodynamic and structural requirements. Significant cost reductions were indicated for volume production. Casting of a model blade section showed no fabrication problems. Coupled dynamic analysis revealed that adverse rotor tower interactions can be significant with heavy rotor blades.

Leiblein, S.↗

NASA NTRS1984

Newton like: Minimal residual methods applied to transonic flow calculations

A computational technique for the solution of the full potential equation is presented. The method consists of outer and inner iterations. The outer iterate is based on a Newton like algorithm, and a preconditioned Minimal Residual method is used to seek an approximate solution of the system of linear equations arising at each inner iterate. The present iterative scheme is formulated so that the uncertainties and difficulties associated with many iterative techniques, namely the requirements of acceleration parameters and the treatment of additional boundary conditions for the intermediate variables, are eliminated. Numerical experiments based on the new method for transonic potential flows around the NACA 0012 airfoil at different Mach numbers and different angles of attack are presented, and these results are compared with those obtained by the Approximate Factorization technique. Extention to three dimensional flow calculations and application in finite element methods for fluid dynamics problems by the present method are also discussed. The Inexact Newton like method produces a smoother reduction in the residual norm, and the number of supersonic points and circulations are rapidly established as the number of iterations is increased.

Wong, Y. S.↗

NASA NTRS1985

Newton-like minimal residual methods applied to transonic flow calculations

Wong, Y. S.↗

NASA NTRS1988

Improved 3-D turbomachinery CFD algorithm

The building blocks of a computer algorithm developed for the time-accurate flow analysis of rotating machines are described. The flow model is a finite volume method utilizing a high resolution approximate Riemann solver for interface flux definitions. This block LU implicit numerical scheme possesses apparent unconditional stability. Multi-block composite gridding is used to orderly partition the field into a specified arrangement. Block interfaces, including dynamic interfaces, are treated such as to mimic interior block communication. Special attention is given to the reduction of in-core memory requirements by placing the burden on secondary storage media. Broad applicability is implied, although the results presented are restricted to that of an even blade count configuration. Several other configurations are presently under investigation, the results of which will appear in subsequent publications.

Janus, J. Mark↗

NASA NTRS1988

Hub and blade structural loads measurements of an SA349/2 helicopter

Data from 23 flight conditions, including level flights ranging from advance ratio mu = 0.14 to 0.37 and steady turning flights from advance ratio mu = 0.26 to 0.35, are presented for an Aerospatiale SA349/2 Gazelle helicopter. The data include hub loads data (for 6 of the 23 conditions), blade structural data at eleven different blade radial stations, and fuselage structural data. All dynamic data are presented as harmonic analysis coefficients (ten harmonics per rotor revolution). The data acquisition and reduction procedures are also documented. Blade structural and inertial properties are provided in addition to control system geometry and properties.

Yamauchi, Gloria K.↗

NASA NTRS1989

Strain energy release rate as a function of temperature and preloading history utilizing the edge delamination fatique test method

Static laminate and tension-tension fatigue tests of IM7/8551-7 composite materials was performed. The Edge Delamination Test (EDT) was utilized to evaluate the temperature and preloading history effect on the critical strain energy release rate. Static and fatigue testing was performed at room temperature and 180 F (82 C). Three preloading schemes were used to precondition fatigue test specimens prior to performing the normal tension-tension fatigue EDT testing. Computer software was written to perform all fatigue testing while monitoring the dynamic modulus to detect the onset of delamination and record the test information for later retrieval and reduction.

Zimmerman, Richard S.↗

NASA NTRS1989

Preliminary flight-determined subsonic lift and drag characteristics of the X-29A forward-swept-wing airplane

The X-29A subsonic lift and drag characteristics determined, met, or exceeded predictions, particularly with respect to the drag polar shapes. Induced drag levels were as great as 20 percent less than wind tunnel estimates, particularly at coefficients of lift above 0.8. Drag polar shape comparisons with other modern fighter aircraft showed the X-29A to have a better overall aircraft aerodynamic Oswald efficiency factor for the same aspect ratio. Two significant problems arose in the data reduction and analysis process. These included uncertainties in angle of attack upwash calibration and effects of maneuver dynamics on drag levels. The latter problem resulted from significantly improper control surface automatic camber control scheduling. Supersonic drag polar results were not obtained during this phase because of a lack of engine instrumentation to measure afterburner fuel flow.

Hicks, John W.↗

NASA NTRS1990

CO2 lasers and applications II; Proceedings of the Third European Congress on Optics, The Hague, Netherlands, Mar. 12-14, 1990

Recent advances in CO2 laser technology and its applications are examined. Topics discussed include the excitation of CO2 lasers by microwave discharge, a compact RF-excited 12-kW CO2 laser, a robotic laser for three-dimensional cutting and welding, three-dimensional CO2-laser material processing with gantry machine systems, and a comparison of hollow metallic waveguides and optical fibers for transmitting CO2-laser radiation. Consideration is given to an aerodynamic window with a pump cavity and a supersonic jet, cutting and welding Al using a high-repetition-rate pulsed CO2 laser, speckle reduction in CO2 heterodyne laser radar systems, high-power-laser float-zone crystal growth, melt dynamics in surface processing with laser radiation, laser hardfacing, surface melting of AlSi10Mg with CO2 laser radiation, material processing with Cu-vapor lasers, light-induced flow at a metal surface, and absorption measurements in high-power CW CO2-laser processing of materials.

Opower, Hans↗

NASA NTRS1992

Control and stabilization of nonholonomic dynamic systems

The paper establishes a theoretical framework for the control of nonholonomic dynamic systems, i.e., dynamic systems with nonintegrable constraints, with emphasis on control properties for nonholonomic systems that have no counterpart in holonomic systems. A model for nonholonomic dynamic systems is presented in terms of differential-algebraic equations defined on a phase space. A reduction procedure is carried out to obtain reduced-order state equations. Conditions for smooth asymptotic stabilization to an m-dimensional equilibrium manifold are presented. It is also demonstrated that a single equilibrium solution cannot be asymptotically stabilized using continuous state feedback. An approach using geometric phases is developed as a basis for the control of Caplygin systems.

Bloch, Anthony M.↗

NASA NTRS2006

Real-Time Feedback Control of Flow-Induced Cavity Tones: Fixed-Gain Control - Part 1

A generalized predictive control (GPC) algorithm was formulated and applied to the cavity flow-tone problem. The control algorithm demonstrated multiple Rossiter-mode suppression at fixed Mach numbers ranging from 0.275 to 0.38. Controller performance was evaluated with a measure of output disturbance rejection and an input sensitivity transfer function. The results suggest that disturbances entering the cavity flow are collocated with the control input at the cavity leading edge. In that case, only tonal components of the cavity wall-pressure fluctuations can be suppressed and arbitrary broadband pressure reduction is not possible with the present sensor/actuator arrangement. In the control-algorithm development, the cavity dynamics were treated as linear and time invariant (LTI) for a fixed Mach number. The experimental results lend support to that treatment.

Kegerise, M. A.↗

NASA NTRSDate not supplied

Gust Load Alleviation Control and Gust Estimation for a High Aspect Ratio Wing Wind Tunnel Model

This paper presents the gust load alleviation (GLA) study of the aspect ratio 13.5 Common Research Model (CRM) wind-tunnel model. This study details the design of the GLA controller in preparation for wind-tunnel testing in the Transonic Dynamics Tunnel at NASA Langley Research Center. An aeroservolastic (ASE) model was first reduced using a model reduction method that takes advantage of the sinusoidal steady-state response. Then, the reduced model was used to design an extended-state Kalman filter which estimates the states and the sinusoidal gust input. The GLA control was then derived using the optimal control solution to a multi-objective cost function. The results of the GLA controller indicate a 75.6% reduction in wing-root strain while maintaining robust stability margins. The final paper will include performance under sub-optimal conditions, e.g., sensor noise, uncertainty in gust frequency, etc..

Christopher Forte↗

NASA NTRSDate not supplied

Gust Load Alleviation Control and Gust Estimation for a High Aspect Ratio Wing Wind Tunnel Model

This paper presents the gust load alleviation (GLA) study of the aspect ratio 13.5 Common Research Model (CRM) wind-tunnel model. This study details the design of the GLA controller in preparation for wind-tunnel testing in the Transonic Dynamics Tunnel at NASA Langley Research Center. An aeroservolastic (ASE) model is first reduced using a model reduction method that takes advantage of the sinusoidal steady-state response. Then, the reduced model is used to design an extended-state Kalman filter which estimates the states and the sinusoidal gust input. The GLA control is then derived using the optimal control solution to a multi-objective cost function. The results of the GLA controller indicate a 69.07% reduction in wing-root strain without sensor noise and 68.45% reduction with sensor noise, while maintaining robust stability margins. An adaptive GLA controller is developed for uncertain gust frequency and shows a 71.03% reduction in wing root strain compared to the non-adaptive control reduction of just 39.19%.

Christopher Forte↗

DOE OSTI2012

A scalable messaging system for accelerating discovery from large scale scientific simulations

Emerging scientific and engineering simulations running at scale on leadership-class High End Computing (HEC) environments are producing large volumes of data, which has to be transported and analyzed before any insights can result from these simulations. The complexity and cost (in terms of time and energy) associated with managing and analyzing this data have become significant challenges, and are limiting the impact of these simulations. Recently, data-staging approaches along with in-situ and in-transit analytics have been proposed to address these challenges by offloading I/O and/or moving data processing closer to the data. However, scientists continue to be overwhelmed by the large data volumes and data rates. In this paper we address this latter challenge. Specifically, we propose a highly scalable and low-overhead associative messaging framework that runs on the data staging resources within the HEC platform, and builds on the staging-based online in-situ/in- transit analytics to provide publish/subscribe/notification-type messaging patterns to the scientist. Rather than having to ingest and inspect the data volumes, this messaging system allows scientists to (1) dynamically subscribe to data events of interest, e.g., simple data values or a complex function or simple reduction (max()/min()/avg()) of the data values in a certain region of the application domain is greater/less than a threshold value, or certain spatial/temporal data features or data patterns are detected; (2) define customized in-situ/in-transit actions that are triggered based on the events, such as data visualization or transformation; and (3) get notified when these events occur. The key contribution of this paper is a design and implementation that can support such a messaging abstraction at scale on high- end computing (HEC) systems with minimal overheads. We have implemented and deployed the messaging system on the Jaguar Cray XK6 machines at Oak Ridge National Laboratory and the Lonestar system at the Texas Advanced Computing Center (TACC), and we present the experimental performance evaluation using these HEC platforms in the paper.

Jin, Tong↗