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DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗

NASA NTRS1978

Linear force-free fields in the lower corona

Boundary conditions are imposed on the normal component of B on two parallel planes which delineate the force-free volume of linear magnetic fields in low coronal levels of the solar atmosphere. Green's function is employed to ensure that equations for the magnetic field energy remain bounded and smooth. Field line tracings of a simple bipolar source distribution are developed and compared with empirical data obtained from visual observations in H(alpha), EUV, and X-rays.

Barbosa, D. D.↗

NASA NTRS1980

Fan noise caused by the ingestion of anisotropic turbulence - A model based on axisymmetric turbulence theory

An analytical model of fan noise caused by inflow turbulence, a generalization of earlier work by Mani, is presented. Axisymmetric turbulence theory is used to develop a statistical representation of the inflow turbulence valid for a wide range of turbulence properties. Both the dipole source due to rotor blade unsteady forces and the quadrupole source resulting from the interaction of the turbulence with the rotor potential field are considered. The effects of variations in turbulence properties and fan operating conditions are evaluated. For turbulence axial integral length scales much larger than the blade spacing, the spectrum is shown to consist of sharp peaks at the blade passing frequency and its harmonics, with negligible broadband content. The analysis can then be simplified considerably and the total sound power contained within each spectrum peak becomes independent of axial length scale, while the width of the peak is inversely proportional to this parameter. Large axial length scales are characteristic of static fan test facilities, where the transverse contraction of the inlet flow produces highly anisotropic turbulence. In this situation, the rotor/turbulence interaction noise is mainly caused by the transverse component of turbulent velocity.

Kerschen, E. J.↗

NASA NTRS1985

Aerodynamic detuning analysis of an unstalled supersonic turbofan cascade

An approach to passive flutter control is aerodynamic detuning, defined as designed passage-to-passage differences in the unsteady aerodynamic flow field of a rotor blade row. Thus, aerodynamic detuning directly affects the fundamental driving mechanism for flutter. A model to demonstrate the enhanced supersonic aeroelastic stability associated with aerodynamic detuning is developed. The stability of an aerodynamically detuned cascade operating in a supersonic inlet flow field with a subsonic leading edge locus is analyzed, with the aerodynamic detuning accomplished by means of nonuniform circumferential spacing of adjacent rotor blades. The unsteady aerodynamic forces and moments on the blading are defined in terms of influence coefficients in a manner that permits the stability of both a conventional uniformally spaced rotor configuration as well as the detuned nonuniform circumferentially spaced rotor to be determined. With Verdon's uniformly spaced Cascade B as a baseline, this analysis is then utilized to demonstrate the potential enhanced aeroelastic stability associated with this particular type of aerodynamic detuning.

Hoyniak, D.↗

NASA NTRS1987

Radiatively driven winds from magnetic, fast-rotating stars - Wolf-Rayet stars?

An analytical procedure is developed to solve the MHD equations for a stellar wind in the strong-magnetic-field, optically thick limit for hot stars. The slow-mode, Alfven, and fast-mode critical points are modified by the radiation terms in the force equation but in a manner that can be easily treated. Once the velocities and distances are known at the critical points, the streamline constants are determined in a straight-forward manner. This shows the structure of the wind with a relatively simple numerical scheme. The magnetic field and a radiation parameter specify the terminal wind velocity. High rotation rates and a modified slow-mode critical point close to the stellar surface determine the high mass-loss rates. Wolf-Rayet stars are modeled with 1000-G fields but require stellar rotational velocities approaching breakup values. The physical conditions that correspond to Wolf-Rayet models are so rare that another mechanism must be operating in these winds.

Nerney, Steven↗

NASA NTRS1993

Magnetic suspension characteristics of electromagnetic actuators

Electromagnetic actuators that use a current-carrying coil (which is placed in a magnetic field) to generate mechanical force are conceptually attractive components for active control of rotating shafts. In one concept that is being tested in the laboratory, the control forces from such actuators are applied on the flexibly supported bearing housings of the rotor. Development of this concept into a practical reality requires a clear and thorough understanding of the role of electromechanical parameters of these actuators in delivering the right amount of control force at the right phase into the rotor. The electromechanical parameters of the actuators investigated are the mass of the armature, stiffness of its suspension, electrical resistance, and inductance of the coils. Improper selection of these parameters can result in degradation in their performance, leading to mistuning between the actuator and the rotor. Through a simple analysis, it is shown that use of such mistuned actuators could result in sharp fluctuations in the phase of the control force delivered into the rotor around the critical speeds. These sharp fluctuations in phase, called 'Phase Glitches', are undesirable. Hence, future designs of controllers should take into account the undesirable mistuning effects between the actuator and the rotor caused by the phase glitches.

Rao, Dantam K.↗

NASA NTRS2022

Impact of 3D Structure on Magnetic Reconnection

Results from 2.5D and 3D studies of the onset and development of the tearing instability are presented, using high fidelity resistive MHD simulations. A limited parameter study of the strength of the reconnecting field (or shear angle) was performed. An initially simple 1D equilibrium was used, consisting of a modified force-free current sheet, with periodic boundary conditions in all directions. In all cases, the linear and nonlinear evolution led to a primary current sheet between two large flux ropes. The global reconnection rate during this later stage was analyzed in all simulations. It was found that in 2.5D the primary current sheet fragmented owing to plasmoids, and as expected, the global reconnection rate, calculated using multiple methods, increases with the strength of the reconnecting field owing to a stronger Alfvén speed. In 3D, the presence of interacting oblique modes of the tearing instability complicates the simple 2.5D picture, entangling the magnetic field of the inflow and introducing a negative effect on the reconnection rate. The two competing effects of stronger Alfvén speed and entangling, which both increase with the strength of the reconnecting field, resulted in a decrease in the reconnection rate with increasing reconnecting field. For all simulations, the 3D rates were less than in 2.5D but suggest that as one goes to weak reconnecting field (or strong guide field) the system becomes more 2.5D-like and the 2.5D and 3D rates converge. These results have relevance to situations like nanoflare heating and flare current sheets in the corona.

Lars K S Daldorff↗

DOE OSTI2026

Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

Understanding the anharmonic phonon properties of crystal compounds—such as phonon lifetimes and thermal conductivities—is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6500 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities—both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Ohnishi, Masato [University of Tokyo (Japan); Inst↗

DOE OSTI2023

Toward prediction of turbulent atmospheric flows over propagating oceanic waves via machine-learning augmented large-eddy simulation

Wind-wave interactions have important effects on the energy harvesting of offshore wind farms. High-fidelity large-eddy simulation (LES) is a powerful approach for investigating wind-wave interactions in turbulent oceanic environments. Due to the large scale of the flow domain and the high grid resolution required to resolve multi-scale flow motions, however, brute-force LES of wind-wave interactions is computationally very expensive. We propose augmenting brute-force LES via machine-learning data-driven modeling (ML-LES) to dramatically reduce the computational time required to obtain converged turbulence statistics when the brute-force approach is employed. Namely, we employ a convolutional neural network (CNN) autoencoder trained and validated with LES data sets to develop a highly efficient ML-LES approach for computing turbulence statistics from just a few snapshots of instantaneous LES flow fields. Further, our results demonstrate the accuracy and efficiency of ML-LES in predicting the mean velocity, velocity fluctuations, and turbulence kinetic energy in highly stretched computational grid systems required to carry out simulations in real-life oceanic environments.

42 ENGINEERING↗

DOE OSTI2020

Seeing is believing: visualization of antiferromagnetic domains

Abstract Understanding and utilizing novel antiferromagnetic (AFM) materials has been recently one of the central issues in condensed matter physics, as well as in materials science and engineering. The relevant contemporary topics include multiferroicity, topological magnetism and AFM spintronics. The ability to image magnetic domains in AFM materials is of key importance for the success of these exciting fields. While imaging techniques of magnetic domains on the surfaces of ferro-(ferri)magnetic materials with, for example, magneto-optical Kerr microscopy and magnetic force microscopy have been available for a number of decades, AFM domain imaging is a relatively new development. We review various experimental techniques utilizing scanning, optical, and synchrotron X-ray probes to visualize AFM domains and domain walls, and to unveil their physical properties. We also discuss the existing challenges and opportunities in these techniques, especially with further increase of spatial and temporal resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Kinetic Simulations of Instabilities and Particle Acceleration in Cylindrical Magnetized Relativistic Jets

Relativistic magnetized jets, such as those from AGN, GRBs, and XRBs, are susceptible to current- and pressure-driven MHD instabilities that can lead to particle acceleration and nonthermal radiation. Here, we investigate the development of these instabilities through 3D kinetic simulations of cylindrically symmetric equilibria involving toroidal magnetic fields with electron–positron pair plasma. Generalizing recent treatments by Alves et al. and Davelaar et al., we consider a range of initial structures in which the force due to toroidal magnetic field is balanced by a combination of forces due to axial magnetic field and gas pressure. We argue that the particle energy limit identified by Alves et al. is due to the finite duration of the fast magnetic dissipation phase. We find a rather minor role of electric fields parallel to the local magnetic fields in particle acceleration. In all investigated cases, a kink mode arises in the central core region with a growth timescale consistent with the predictions of linearized MHD models. In the case of a gas-pressure-balanced (Z-pinch) profile, we identify a weak local pinch mode well outside the jet core. We argue that pressure-driven modes are important for relativistic jets, in regions where sufficient gas pressure is produced by other dissipation mechanisms.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1975

A computer program for helicopter rotor noise using Lowson's formula in the time domain

A computer program (D3910) was developed to calculate both the far field and near field acoustic pressure signature of a tilted rotor in hover or uniform forward speed. The analysis, carried out in the time domain, is based on Lowson's formulation of the acoustic field of a moving force. The digital computer program is described, including methods used in the calculations, a flow chart, program D3910 source listing, instructions for the user, and two test cases with input and output listings and output plots.

Parks, C. L.↗

NASA NTRS1982

Method for predicting impulsive noise generated by wind turbine rotors

Large wind turbines can generate both broad band and impulsive noises. These noises can be controlled by proper choice of rotor design parameters such as rotor location with respect to the supporting tower, tower geometry and tip speed. A method was developed to calculate the impulsive noise generated when the wind turbine blade experiences air forces that are periodic functions of the rotational frequency. This phenomenon can occur when the blades operate in the wake of the support tower and the nonuniform velocity field near the ground due to wind shear. Results from this method were compared with measured sound spectra taken at locations of one to two rotor diameters from the DOE/NASA Mod-1 wind turbine. The calculated spectra generally agreed with the measured data in both the amplitude of the predominant harmonics and the roll of rate with frequency. Measured sound pressure levels far from the Mod-1 (15 rotor diameters), however, were higher than predicted. Simultaneous measurements in the near and far field indicated that the propagation effects could enhance the sound levels by more than 10 dB above that expected by spherical dispersion. These propagation effects are believed to be due to terrain and atmospheric characteristics of the Mod-1 site.

Viterna, L. A.↗

NASA NTRS1982

Slow shocks around the sun

It is inferred from this study that magnetohydrodynamic slow shocks can exist in the vicinity of the sun. The study uses a two-hole corona model, the sub-Alfvenic streams originating from the edge of the polar open-field regions are forced to turn towards equator in coronal space following the curved boundary of the closed field region. When the streamlines from the opposite poles merge at a neutral point, their directions become parallel to the neutral sheet. An oblique slow shock can develop near or at the neutral point, the shock extends polewards to form a surface of discontinuity around the sun.

Whang, Y. C.↗

NASA NTRS1986

Radiatively driven winds from magnetic, fast-rotating stars

An analytical procedure is developed to solve the magnetohydrodynamic equations for the stellar wind problem in the strong-magnetic field, optically thick limit for hot stars. The slow-mode, Alfven, and fast-mode critical points are modified by the radiation terms in the force equation but in a manner that can be treated relatively easily. Once the velocities at the critical points and the distances to the points are known, the streamline constants are determined in a straight-forward manner. This allows the structure of the wind to be elucidated without recourse to complicated computational schemes.

Nerney, S.↗

NASA NTRS1989

Processing of DMSP magnetic data and its use in geomagnetic field modeling

The DMSP F-7 satellite is an operational Air Force meteorological satellite which carried a magnetometer for geophysical measurements. The magnetometer was located within the body of the spacecraft in the presence of large spacecraft fields. In addition to stray magnetic fields, the data have inherent position and time inaccuracies. Algorithms were developed to identify and remove time varying magnetic field noise from the data. Techniques developed for Magsat were then modified and used to attempt determination of the spacecraft fields, of any rotation between the magnetometer axes and the spacecraft axes, and of any scale changes within the magnetometer itself. The corrected data were then used to attempt to model the geomagnetic field. This was done in combination with data from Magsat, from the standard magnetic observatories, from aeromagnetic and other survey data, and from DE-2 spacecraft field data. Future DMSP missions can be upgraded in terms of geomagnetic measurements by upgrading the time and position information furnished with the data, placing the magnetometer at the end of the boom, upgrading the attitude determination at the magnetometer, and increasing the accuracy of the magnetometer.

Ridgway, J. R.↗

NASA NTRS1990

Processing of DMSP magnetic data: Handbook of programs, tapes, and datasets

The DMSP F-7 satellite was an operational Air Force meteorological satellite which carried a magnetometer for geophysical measurements. The magnetometer was located within the body of the spacecraft in the presence of large spacecraft fields. In addition to stray magnetic fields, the data have inherent position and time inaccuracies. Algorithms were developed to identify and remove time varying magnetic field noise from the data. These algorithms are embodied in an automated procedure which fits a smooth curve through the data and then identifies outliers and which filters the predominant Fourier component of noise from the data. Techniques developed for Magsat were then modified and used to attempt determination of the spacecraft fields, of any rotation between the magnetometer axes and the spacecraft axes, and of any scale changes within the magnetometer itself. Software setup and usage are documented and program listings are included in the Appendix. The initial and resulting data are archived on magnetic cartridge and the formats are documented.

Langel, R. A.↗

NASA NTRS1992

A compact high repetition rate CO2 coherent Doppler lidar

As part of its program to develop coherent heterodyne detection lidar technology for space, airborne, and ground based applications, the Optical Environment Division of the USAF's Phillips Laboratory developed a compact coherent CO2 TEA lidar system. Although originally conceived as a high altitude balloon borne system, the lidar is presently integrated into a trailer for ground based field measurements of aerosols and wind fields. In this role, it will also serve as a testbed for signal acquisition and processing development for planned future airborne and space based solid state lidar systems. The system has also found significance in new areas of interest to the Air Force such as cloud studies and coherent Differential Absorption Lidar (DIAL) systems.

Alejandro, S.↗