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At least 1,621 records · Page 90

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DOE OSTI2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Dimeric complexes composed of d 8 square planar metal centers and rigid bridging ligands provide model systems to understand the interplay between attractive dispersion forces and steric strain in order to assist the development of reliable methods to model metal dimer complexes more broadly. [Ir 2 (dimen) 4 ] 2+ (dimen = para-diisocyanomenthane) presents a unique case study for such phenomena, as distortions of the optimal structure of a ligand with limited conformational flexibility counteract the attractive dispersive forces from the metal and ligand to yield a complex with two ground state deformational isomers. Here, in this work, we use ultrafast X-ray solution scattering (XSS) and optical transient absorption spectroscopy (OTAS) to reveal the nature of the equilibrium distribution and the exchange rate between the deformational isomers. The two ground state isomers have spectrally distinct electronic excitations that enable the selective excitation of one isomer or the other using a femtosecond duration pulse of visible light. We then track the dynamics of the nonequilibrium depletion of the electronic ground state population—often termed the ground state hole—with ultrafast XSS and OTAS, revealing a restoration of the ground state equilibrium in 2.3 ps. This combined experimental and theoretical study provides a critical test of various density functional approximations in the description of bridged d 8 –d 8 metal complexes. The results show that density functional theory calculations can reproduce the primary experimental observations if dispersion interactions are added, and a hybrid functional, which includes exact exchange, is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Improved thermal force modeling for GPS satellites

Geophysical applications of the Global Positioning System (GPS) require the capability to estimate and propagate satellite orbits with high precision. An accurate model of all the forces acting on a satellite is an essential part of achieving high orbit accuracy. Methods of analyzing the perturbation due to thermal radiation and determining its effects on the long-term orbital behavior of GPS satellites are presented. The thermal imbalance force, a nongravitational orbit perturbation previously considered negligible, is the focus of this article. The earth's shadowing of a satellite in orbit causes periodic changes in the satellite's thermal environment. Simulations show that neglecting thermal imbalance in the satellite force model gives orbit error larger than ten meters over several days for eclipsing satellites. This orbit mismodeling can limit accuracy in orbit determination and in estimation of baselines used for geophysical applications.

Vigue, Y.↗

DOE OSTI2018

The Effect of Environmental Contour Selection on Expected Wave Energy Converter Response

A wave energy converter must be designed to both maximize power production and to ensure survivability, which requires the prediction of future sea states. It follows that precision in the prediction of those sea states should be important in determining a final WEC design. One common method used to estimate extreme conditions employs environmental contours of extreme conditions. This report compares five environmental contour methods and their repercussions on the response analysis of Reference Model 3 (RM3). The most extreme power take off (PTO) force is predicted for the RM3 via each contour and compared to identify the potential difference in WEC response due to contour selection. The analysis provides insight into the relative performance of each of the contour methods and demonstrates the importance of an environmental contour in predicting extreme response. Ideally, over-predictions should be avoided, as they can add to device cost. At the same time, any "exceedances," that is to say sea states that exceed predictions of the contour, should be avoided so that the device does not fail. For the extreme PTO force response studied here, relatively little sensitivity to the contour method is shown due to the collocation of the device's resonance with a region of agreement between the contours. However, looking at the level of observed exceedances for each contour may still give a higher level of confidence to some methods.

42 ENGINEERING↗

NASA NTRS1983

Aircraft aerodynamic prediction method for V/STOL transition including flow separation

A numerical procedure was developed for the aerodynamic force and moment analysis of V/STOL aircraft operating in the transition regime between hover and conventional forward flight. The trajectories, cross sectional area variations, and mass entrainment rates of the jets are calculated by the Adler-Baron Jet-in-Crossflow Program. The inviscid effects of the interaction between the jets and airframe on the aerodynamic properties are determined by use of the MCAIR 3-D Subsonic properties are determined by use of the MCAIR 3-D Subsonic Potential Flow Program, a surface panel method. In addition, the MCAIR 3-D Geometry influence Coefficient Program is used to calculate a matrix of partial derivatives that represent the rate of change of the inviscid aerodynamic properties with respect to arbitrary changes in the effective wing shape.

Gilmer, B. R.↗

NASA NTRS2005

Fundamental Mistuning Model for Probabilistic Analysis Studied Experimentally

The Fundamental Mistuning Model (FMM) is a reduced-order model for efficiently calculating the forced response of a mistuned bladed disk. FMM ID is a companion program that determines the mistuning in a particular rotor. Together, these methods provide a way to acquire mistuning data in a population of bladed disks and then simulate the forced response of the fleet. This process was tested experimentally at the NASA Glenn Research Center, and the simulated results were compared with laboratory measurements of a "fleet" of test rotors. The method was shown to work quite well. It was found that the accuracy of the results depends on two factors: (1) the quality of the statistical model used to characterize mistuning and (2) how sensitive the system is to errors in the statistical modeling.

Griffin, Jerry H.↗

NASA NTRS2001

A Highly Accurate Technique for the Treatment of Flow Equations at the Polar Axis in Cylindrical Coordinates using Series Expansions

Numerical methods for solving the flow equations in cylindrical or spherical coordinates should be able to capture the behavior of the exact solution near the regions where the particular form of the governing equations is singular. In this work we focus on the treatment of these numerical singularities for finite-differences methods by reinterpreting the regularity conditions developed in the context of pseudo-spectral methods. A generally applicable numerical method for treating the singularities present at the polar axis, when nonaxisymmetric flows are solved in cylindrical, coordinates using highly accurate finite differences schemes (e.g., Pade schemes) on non-staggered grids, is presented. Governing equations for the flow at the polar axis are derived using series expansions near r=0. The only information needed to calculate the coefficients in these equations are the values of the flow variables and their radial derivatives at the previous iteration (or time) level. These derivatives, which are multi-valued at the polar axis, are calculated without dropping the accuracy of the numerical method using a mapping of the flow domain from (0,R)*(0,2pi) to (-R,R)*(0,pi), where R is the radius of the computational domain. This allows the radial derivatives to be evaluated using high-order differencing schemes (e.g., compact schemes) at points located on the polar axis. The proposed technique is illustrated by results from simulations of laminar-forced jets and turbulent compressible jets using large eddy simulation (LES) methods. In term of the general robustness of the numerical method and smoothness of the solution close to the polar axis, the present results compare very favorably to similar calculations in which the equations are solved in Cartesian coordinates at the polar axis, or in which the singularity is removed by employing a staggered mesh in the radial direction without a mesh point at r=0, following the method proposed recently by Mohseni and Colonius (1). Extension of the method described here for incompressible flows or for any other set of equations that are solved on a non-staggered mesh in cylindrical or spherical coordinates with finite-differences schemes of various level of accuracy is immediate.

Constantinescu, George S.↗

DOE OSTI2025

3D Continuous Forcing Dataset from 3D Constrained Variational Analysis at SGP

The continuous 3D large-scale forcing (VARANAL3D) data set derived from 3D constrained variational analysis (3DCVA) extends the conventional constrained variational analysis method by incorporating multiple sub-columns within the analysis domain. This advancement introduces spatial variability into the large-scale forcing fields, thereby enriching the data set’s applicability. The VARANAL3D data set spans from 2004 to 2018 and covers a region of 5˚×4.5˚ domain around the ARM SGP site. The analysis domain is divided into 10×9 sub-columns with 0.5˚ resolution. The 3D large-scale forcing data provides necessary variables to drive and evaluate single-column models (SCM), cloud-resolving models (CRM) ,and large-eddy simulations (LES), as well as information for testing model sensitivity to spatial variability of the large-scale forcing data, facilitating more rigorous testing and refinement of physical processes in SCM/CRM/LES.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1978

Modified lattice-statics approach to dislocation calculations. I - Formalism

A modified lattice-statics method to calculate the atomic displacements associated with a screw dislocation is outlined. The model incorporates an anharmonic region wherein the forces are derived from a pair potential. Appropriate energy and force expressions are derived. The modifications necessary for the implementation of the conjugate-gradient function minimization method are also derived.

Esterling, D. M.↗

NASA NTRS2003

Effect of Forcing Function on Nonlinear Acoustic Standing Waves

Nonlinear acoustic standing waves of high amplitude have been demonstrated by utilizing the effects of resonator shape to prevent the pressure waves from entering saturation. Experimentally, nonlinear acoustic standing waves have been generated by shaking an entire resonating cavity. While this promotes more efficient energy transfer than a piston-driven resonator, it also introduces complicated structural dynamics into the system. Experiments have shown that these dynamics result in resonator forcing functions comprised of a sum of several Fourier modes. However, previous numerical studies of the acoustics generated within the resonator assumed simple sinusoidal waves as the driving force. Using a previously developed numerical code, this paper demonstrates the effects of using a forcing function constructed with a series of harmonic sinusoidal waves on resonating cavities. From these results, a method will be demonstrated which allows the direct numerical analysis of experimentally generated nonlinear acoustic waves in resonators driven by harmonic forcing functions.

Finkheiner, Joshua R.↗

DOE OSTI2024

Impact of tensor forces on quasifission product yield distributions

Quantum shell effects are crucial for the stability and structure of atomic nuclei and play a key role in the discovery of superheavy elements. Furthermore, during nuclear collisions, the dynamical evolution of these shell effects disrupts the equilibration process necessary for forming a compound nucleus, leading to the breakup of the initial composite as a result of quasifission. As such, quasifission reactions hinder the formation of a superheavy element.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Searching for new spin-dependent interactions with SmCo 5 spin sources and a spin-exchange-relaxation-free comagnetometer

We propose a novel method to search for possible new macroscale spin- and/or velocity-dependent forces (SVDFs) based on specially designed SmCo 5 spin sources and a spin exchange relaxation-free (SERF) comagnetometer. A simulation shows that, by covering a SmCo 5 permanent magnet with a layer of pure iron, a high net spin density source of about $1×10^{22}/cm^3$ could be obtained. Taking advantages of the high spin density of this iron-shielded SmCo 5 and the high sensitivity of the SERF, the proposed method could set up new limits of greater than 10 orders of magnitude more sensitive than those from previous experiments or proposals in exploring SVDFs in force ranges larger than 1 cm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2018

A Plasma Aerocapture and Entry System for Manned Missions and Planetary Deep Space Orbiters

A rapid mission to Mars requires a large change in vehicle velocity upon arrival to establish a stable orbit. This demand is even greater for a Neptune science, requiring many kilometers per second of V. It is clear from past mission studies that a manned Mars mission and deep space planetary orbiters require aerobraking and aerocapture which use aerodynamic drag forces to slow the spacecraft. Aerocapture would enable long term studies of the outer planets and moons that would not be possible with existing braking methodologies. While the ability to utilize these atmospheres to slow down and capture spacecraft would dramatically reduce the cost, launch mass, and travel time, currently planned approaches require significant additional spacecraft mass and risk as the spacecraft must descend deep into the planetary atmosphere in order to produce significant drag on a relatively small aeroshell. The plasma based Magnetoshell being developed in this program holds the potential to perform the desired braking with significantly increased drag and control while dramatically reducing mass. Most importantly, this technology significantly lowers the risk involved with aerocapture thereby making manned planetary missions possible. The fundamental physics of the Magnetoshell is based on demonstrated experimental results. Successful implementation will dramatically decrease radiation exposures, mission risk, launch cost, and launch mass. Implementation of aerobraking by employing a solid deflector or aeroshell as a method for orbit insertion and circularization has been successfully demonstrated in the past, resulting in launch mass savings greater than 50%. In order to reduce the effect of frictional heating and dynamic pressure on the typically fragile aeroshell, or worse solar panels, the braking must be distributed over many orbital passes at a high altitude in the less dense regions of the atmosphere. It can thus take several months for a meter-scale, 1000 kg, aeroshell to execute the many elliptic orbital passes through the atmosphere to achieve the required V. This rather slow method of braking not only reduces frictional heating and dynamic forces, but also avoids unpredictable dynamic behavior due to turbulence, as well as unknown and seasonally variable atmospheric composition and temperature which has led to dangerous, mission-critical events. For exploration class missions such as DRA 5.0 aerocapture and Thermal Protection Systems (TPS) are proposed for breaking at Mars for cargo missions. Traditional aerocapture is considered too risky for manned missions. Even with the enormous mass savings that aerocapture allows, it still requires 80 tons of aeroshell and significantly increased launch mass and propellant. As will be shown, by using Magnetoshells for aerobraking, the DRA 5.0 mission will save 224 metric tons (MT) and greater than $2 B in launch costs. Beyond the dramatic savings for existing mission architectures, a low-mass, risk-free aerocapture system would allow much more rapid missions to Mars and deep space orbiters by allowing direct, faster trajectories. As will be shown, the plasma Magnetoshell Aerobraking, Aerocapture, and Entry System (AAES) not only reduces mass and cost while enabling significant new mission architectures, but also significantly reduces radiation exposures by decreasing trip times.

Manned Missions↗

DOE OSTI2019

Energetics and the Role of Defects in Fe(II)-Catalyzed Goethite Recrystallization from Molecular Simulations

Goethite is one of the most stable and common iron (III) minerals at the Earth’s near surface. However, recent isotope- tracer studies suggest that goethite continuously recrystallizes in the presence of aqueous Fe(II) ions. Such studies often indicate the presence of two regimes of atom exchange kinetics, a rapid stage assigned to reactive defect sites initially available at particle surfaces, followed by slower continuous exchange. An autocatalytic solid-state electron conduction model coupling Fe(II) oxidative adsorption to its reductive release at spatially distinct sites has been proposed, but the thermodynamic driving force has yet to be pinpointed. Here, using a novel hybrid/reactive molecular simulation method, for goethite (110) surfaces at circumneutral pH, we rigorously tested whether surface free energy minimization, including examining the role of structural defects, is sufficient to overcome the activation energy for interfacial electron transfer and conduction. The simulations quantitatively show that: (i). on smooth stable surfaces the available thermal energy at dynamic equilibrium is sufficient to sustain the slow continuous regime of atom exchange kinetics via short intra-surface electron conduction pathways of 1-2 nm (3-5 Fe site hops); (ii). in this slower regime, the model converges to atom exchange kinetics of 10 -5 Fe s -1 cm -2 , a rate recently deduced from stochastic modeling of experimental data and linked to the reductive dissolution rate of goethite; (iii). the driving force for initially rough defective goethite surfaces to smoothen can accelerate atom exchange to an extent quantitatively consistent with that observed in the initial rapid stage, in this case accessing conduction pathways of up to 8 nm. The findings suggest that the interaction of Fe(II) with initially defective goethite surfaces can drive, by the conduction model, atom exchange that is capable of recrystallizing the interiors of nanoscale particles, and that, closer to equilibrium on smooth surfaces, slower atom exchange continues in perpetuity but likely involving only the outermost atomic layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Method and system for near-field spectroscopy using targeted deposition of nanoparticles

There is provided in one embodiment of the invention a method for analyzing a sample material using surface enhanced spectroscopy. The method comprises the steps of imaging the sample material with an atomic force microscope (AFM) to select an area of interest for analysis, depositing nanoparticles onto the area of interest with an AFM tip, illuminating the deposited nanoparticles with a spectrometer excitation beam, and disengaging the AFM tip and acquiring a localized surface enhanced spectrum. The method may further comprise the step of using the AFM tip to modulate the spectrometer excitation beam above the deposited nanoparticles to obtain improved sensitivity data and higher spatial resolution data from the sample material. The invention further comprises in one embodiment a system for analyzing a sample material using surface enhanced spectroscopy.

Anderson, Mark S.↗

NASA NTRS2001

Restraint of Liquid Jets by Surface Tension in Microgravity Modeled

Tension in Microgravity Modeled Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, jets must be contained by surface tension forces. Recent NASA experiments in microgravity (Tank Pressure Control Experiment, TPCE, and Vented Tank Pressure Experiment, VTRE) resulted in a wealth of data about jet behavior in microgravity. VTRE was surprising in that, although it contained a complex geometry of baffles and vanes, the limit on liquid inflow was the emergence of a liquid jet from the top of the vane structure. Clearly understanding the restraint of liquid jets by surface tension is key to managing fluids in low gravity. To model this phenomenon, we need a numerical method that can track the fluid motion and the surface tension forces. The fluid motion is modeled with the Navier-Stokes equation formulated for low-speed incompressible flows. The quantities of velocity and pressure are placed on a staggered grid, with velocity being tracked at cell faces and pressure at cell centers. The free surface is tracked via the introduction of a color function that tracks liquid as 1/2 and gas as -1/2. A phase model developed by Jacqmin is used. This model converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly. Previous attempts at this formulation have been criticized for smearing the interface. However, by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function, interface smearing is avoided. These equations can be rewritten as two coupled Poisson equations that also include the velocity. The method of solution is as follows: first, the phase equations are solved from this solution, a velocity field is generated, then a successive overrelaxation scheme is used to solve for a pressure field consistent with the velocity solution. After the code was implemented in axisymmetric form and verified by several test cases, the drop tower runs of Aydelott were modeled. The model handed the free-surface deformation quite nicely, even to the point of modeling geyser growth in the regime where the free surface was no longer restrained. A representative run is shown.

Chato, David J.↗

NASA NTRS1979

A scheme for computing surface fluxes from mean flow observations

A computational method for estimating turbulent surface stress, sensible heat flux, and humidity flux from mean velocity, temperature, and humidity at a single height in the atmospheric surface layer is presented. The method is based on coupling a Monin-Obukhov similarity profile to a 'force-restore' formulation for the evolution of surface soil temperature to yield the local values of shear stress, heat flux, and surface temperature. In addition to reference-level mean flow properties, the parameters required to implement this method are the thermal heat capacity of the soil, the surface aerodynamic roughness, latitude, solar declination, surface albedo, surface emissivity, and atmospheric transmissivity. Sample calculations are presented for (1) constant atmospheric forcing at the reference level, and (2) variable atmospheric forcing corresponding to Kahle's (1977) measurements of windspeed, air temperature, and radiometer soil surface temperature under dry vegetatively sparse conditions in the Mohave Desert, Calif.

Hoffert, M. I.↗

DOE OSTI2025

Improved structure of calcium isotopes from ab initio calculations

The in-medium similarity renormalization group (IMSRG) is a powerful and flexible many-body method to compute the structure of nuclei starting from nuclear forces. Recent developments have extended the IMSRG from its standard truncation at the normal-ordered two-body level, the IMSRG(2), to a precision approximation including normal-ordered three-body operators, the IMSRG(3)-N 7 . This improvement provides a more precise solution to the many-body problem and makes it possible to quantify many-body uncertainties in IMSRG calculations. We explore the structure of 44,48,52 Ca using the IMSRG(3)-N 7 , focusing on understanding existing discrepancies of the IMSRG(2) to experimental results. We find a significantly better description of the first 2 + excitation energy of 48 Ca, improving the description of the shell closure at N=28. At the same time, we find that the IMSRG(3)-N 7 corrections to charge radii do not resolve the systematic underprediction of the puzzling large charge radius difference between 52 Ca and 48 Ca. We present estimates of many-body uncertainties of IMSRG(2) calculations applicable also to other systems based on the size extensivity of the method.

39 ≤ A ≤ 58↗

NASA NTRS2018

An Examination of Launch Vehicle Loads Reanalysis Techniques

The typical approach to calculating dynamic launch loads in aerospace applications is coupled loads analysis (CLA). A component mode model of the launch vehicle is coupled with a component mode model of a payload, system modes are calculated, forcing functions are applied, and the dynamic responses are computed. This approach requires the explicit knowledge of the component models for the launch vehicle and payload, as well as the forcing functions. In many situations, the launch vehicle and forcing functions do not change from one analysis to the next only the payload is different. For this type of application, a method called reanalysis was developed to compute the response of a modified payload on the same launch vehicle. If the launch forcing functions are also the same, the approach eliminates the need for the launch vehicle model and the forcing functions and dramatically reduces the computation time. This work investigates the application and accuracy of three previously developed reanalysis methods using a typical launch vehicle and two different payloads. All three methods are based on knowledge of system modes from the original CLA, and Hurty/Craig-Bampton (HCB) models of the original and new payloads. The first method was developed at JPL (Jet Propulsion Lab) and is often referred to as substitution. It is a frequency-domain method, which requires transformation of time signals to and from the frequency domain. The other two methods are time-domain methods that more closely mimic the CLA process. The three methods were applied to two simple examples and a more complex one. The results indicate that the time-domain methods are considerably more robust with respect to modal truncation and other numerical errors than the frequency-domain JPL method.

Reanalysis↗