Prediction of electron density and collision cross section. Volume 2 - Equilibrium electron density prediction, a mathematical model Final report
Mathematical model for prediction of electron density at equilibrium
Mc Dermit, J. H.↗
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Prediction of electron density in rocket exhaust plumes
Analytical methods of predicting electron density in rocket exhaust plumes based on detailed descriptions of flow regimes and chemical models
Audeh, B. J.↗
Prediction of electron density in the boundary layer on entry vehicles with ablation
A rather general computer code has been developed for the numerical solution of the laminar boundary layer and thin shock layer (stagnation point only) equations for a multi-component gas mixture with finite reaction rates. The purpose of this paper is to indicate the capabilities of this computer program by presenting solutions for pure air flows and flows with carbon ablation. At the body surface the effects of oxidation and sublimation of carbon are taken into account with the following species included in the gas model: 0 2 , N 2 , O, N, NO, NO + , C 1 , C 2 , C 3 , CN, CO, and CO 2 . Results for the boundary layer along a 10° half-angle hyperboloid with ablation of carbon are compared to pure air results. Shock layer results for several wall temperatures and altitudes are presented and compared to pure air results. Other types of problems that can be solved with this computer code are indicated.
F. G. Blottner↗
Thermally conductive flows in coronal holes
A treatment of polytropic solar wind flows in non-radial expansion regions, developed by Kopp and Holzer (1976), is extended to include the effect of thermal conduction. Thermal conductive and polytropic flows in the lower corona under specified high-speed stream conditions at 1 AU are compared; the thermally conductive flows more closely model the observed phenomena, though predicted electron density is still too low and the predicted temperature too high. It is suggested that another mechanism (such as wave pressure), in conjunction with thermal conduction, may provide an accurate explanation for solar wind flows originating in coronal holes.
Steinolfson, R. S.↗
Predicted diurnal variations of electron density for three high-latitude incoherent scatter radars
A high-latitude ionospheric model is used to predict the diurnal variations of electron density which should be observed by the EISCAT, Chatanika, and Millstone Hill incorporated scatter facilities. The calculations take into account a strong convection model without substorms. The provided electron density predictions should be used to obtain an indication of the quantitative differences in measured electron density that are to be expected when the three radars probe the high-latitude ionosphere simultaneously. These differences vary with altitude, latitude, local time, and season, and are associated with the UT dependence of the high-latitude ionosphere which results from the offset between the geomagnetic and geographic poles. It was found that the three facilities should observe the greatest difference in electron density variations in winter.
Sojka, J. J.↗
Report of the mid- and low-latitude E and F Region Working Group
The formation and variation of the ionosphere is addressed with regard to the ability to understand, specify, and predict the low and mid latitude E and F regions. A brief survey of prediction methods and techniques is given for long and short term variability in the E and F regions. It is indicated that the usefulness of theoretical models to predict electron density distribution in the low and mid latitude ionospheric E and F regions is limited by the ability to predict the parameters which enter the relevant equations; i.e., neutral atmospheric constituents, neutral and charged particle temperatures, neutral wind, electric fields, and ionizing sources such as solar (E sub uv) radiation and energetic particles. It is recommended that areas for research include improving knowledge of the input parameters and how they respond to changing solar and geophysical conditions.
Rush, C. M.↗
Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors
Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A comparison of type III solar radio burst theories using satellite radio observations and particle measurements.
The required electron density to excite a type III solar burst can be predicted from different theories, using the low frequency radio observations of the RAE-1 satellite. Electron flux measurements by satellite in the vicinity of 1 AU then give an independent means of comparing these predicted exciter electron densities to the measured density. On this basis, one theory predicts the electron density in closest agreement with the measured values.
Evans, L. G.↗
Electronic structure prediction of medium and high entropy alloys across composition space
We propose machine learning (ML) models to predict the electron density — the fundamental unknown of a material’s ground state — across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of descriptors and sampled compositions required for accurate prediction grows rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to the strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries while keeping descriptor-vector size nearly constant as alloy complexity increases. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.
materials science↗
Equilibrium and nonequilibrium electron density measurements in transient shock-heated hydrogen-helium plasmas
In the NASA planetary program, atmospheric entry probe missions to Jupiter, Saturn, and Uranus are potential programs now being planned for the 1980's. The work reported in this paper is concerned with predicting the electron density, and resulting radiative emission from the shock layer which must be accommodated by the entry probe heatshield. Within the hydrogen-helium plasma surrounding the forward heatshield, there are regions of near thermochemical equilibrium whose properties are predictable - however, there are uncertainties in these electron density calculations necessitating further measurements by H-beta line broadening and holographic interferometer fringe shift as reported here. There is good agreement between the results obtained from the holographic measurements and the spectroscopic measurements which lends confidence to each of the two completely independent diagnostic techniques. The equilibrium electron density determined from the experimental measurements is somewhat higher than that predicted.
Livingston, F. R.↗
Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry
As a blunt body enters a planetary atmosphere, a plasma forms in the hypersonic shock layer and attenuates radio communication causing signal blackout for some duration of the entry sequence. In our previous work,1 computational fluid dynamics (CFD) was applied to model the entry flow around the Mars 2020 spacecraft, including ionization and electron density throughout the flow field, and predict ultra-high frequency (UHF) radio wave attenuation due to electrons. In total, 17 chemical species and their spatial profiles are modelled around the Mars 2020 spacecraft at 11 different points in time during entry. Although the simulation predicted the onset of attenuation well, the timing of the end of the predicted blackout window significantly preceded the end time observed during the 2021 landing. The present work seeks to improve the attenuation model by accounting for the fact that electrons undergo collisions with heavier species in the flow, which is an effect that was neglected in previous analyses. It is determined that including electron collisions increases the overall magnitude of attenuation predicted especially towards the end of the measured attenuation period, improving qualitative agreement between predicted and measured attenuation to both spacecraft receiving the signal from Mars 2020. To explore the remaining uncertainty in signal attenuation predictions further, a sensitivity study is performed to investigate the impact of associative ionization and electron-impact ionization rate coefficients on the electron density predicted by CFD and on the resulting attenuation predictions. These coefficients are believed to contain up to order-of-magnitude uncertainty, and therefore may significantly affect the number density of electrons throughout the flow field. Variations in associative ionization coefficients demonstrate significant impact on the magnitude of attenuation due to variation in the electron density coming from associative ionization. However, the start and end times of the predicted signal attenuation period are only slightly impacted by said variation.
Eve Papajak↗
Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry
As a blunt body enters a planetary atmosphere, a plasma forms in the hypersonic shock layer and attenuates radio communication causing signal blackout for some duration of the entry sequence. In our previous work,1 computational fluid dynamics (CFD) was applied to model the entry flow around the Mars 2020 spacecraft, including ionization and electron density throughout the flow field, and predict ultra-high frequency (UHF) radio wave attenuation due to electrons. In total, 17 chemical species and their spatial profiles are modelled around the Mars 2020 spacecraft at 11 different points in time during entry. Although the simulation predicted the onset of attenuation well, the timing of the end of the predicted blackout window significantly preceded the end time observed during the 2021 landing. The present work seeks to improve the attenuation model by accounting for the fact that electrons undergo collisions with heavier species in the flow, which is an effect that was neglected in previous analyses. It is determined that including electron collisions increases the overall magnitude of attenuation predicted especially towards the end of the measured attenuation period, improving qualitative agreement between predicted and measured attenuation to both spacecraft receiving the signal from Mars 2020. To explore the remaining uncertainty in signal attenuation predictions further, a sensitivity study is performed to investigate the impact of associative ionization and electron-impact ionization rate coefficients on the electron density predicted by CFD and on the resulting attenuation predictions. These coefficients are believed to contain up to order-of-magnitude uncertainty, and therefore may significantly affect the number density of electrons throughout the flow field. Variations in associative ionization coefficients demonstrate significant impact on the magnitude of attenuation due to variation in the electron density coming from associative ionization. However, the start and end times of the predicted signal attenuation period are only slightly impacted by said variation.
Eve Papajak↗
A Coupled Plasma Dynamics and Gas Flow Model for Semiconductor Processing
A continuum modeling approach by self-consistently coupling plasma dynamics and gas flow will be presented for the analysis of high density plasma reactors. Experimental data shows that gas flow distribution affects the etch rate uniformity even at low pressures (6-20 mTorr) and flow rates (20-70 sccm). This study will investigate the effects of gas flow and gas energy on bulk plasma densities and temperatures using a continuum model. The model solves multidimensional equations of mass balance for neutrals and ions, gas momentum, separate energy equations for electrons and neutrals and Maxwell's equations for power coupling. A test case of N2 plasma in a 300mm TCP etch reactor, for which hybrid model and Langmuir probe data are available, is chosen for this analysis. Our preliminary results show that modeling gas flow and energy improves the predictions of electron density and its spatial variation in the reactor when compared with the experimental data. The aim of this study is to identify the operating conditions for the TCP reactor when a self-consistent modeling of gas flow is important.
Bose, Deepak↗
Discovery of a Ferromagnetic Nickel Chalcogenide Nanocluster Ni 3 S 3 H(PEt 3 ) 5
Atomically precise ligated nanoclusters (NC) are promising cluster-based materials with novel molecular architectures and tunable magnetic properties. Herein, the synthesis and characterization of a nickel sulfide NC Ni 3 S 3 H(PEt 3 ) 5 (PEt 3 = triethylphosphine) with distinct magnetic properties are reported. Magnetization measurements reveal its magnetic moment of 1.5 µ B in the solid phase, consistent with the existence of one unpaired electron predicted by density functional theory (DFT) calculations. Additionally, experimental measurements indicate the presence of ferromagnetic ordering within each Ni 3 S 3 H(PEt 3 ) 5 NC and strong coercivity at temperatures below 20 K. Ion mobility-mass spectrometry is employed in conjunction with DFT calculations and collision cross-section simulations to investigate the structure of the isolated Ni 3 S 3 H(PEt 3 ) 5 . Theoretical studies show that [Ni 3 S 3 H(PEt 3 ) 5 ] + has a planar Ni 3 S 3 core where three Ni atoms are arranged in a triangle with three bridging S atoms residing in the same plane. This structure is preserved in both solution and solid phases, which is confirmed by spectroscopic studies of Ni 3 S 3 H(PEt 3 ) 5 . Additionally, DFT calculations indicate that all spins at the Ni sites are aligned parallel, confirming the presence of ferromagnetic coupling. Overall, this study provides key insights into the structure and magnetic properties of Ni 3 S 3 H(PEt 3 ) 5 , which will facilitate the design of new NC-based magnetic materials.
Nickel sulfide nanocluster↗
A theory for the low-pressure electrodeless discharge.
One dimensional theory for cylindrical low pressure electrodeless discharge, predicting electron number density and temperature as function of applied fields
Keefer, D. R.↗
The NANOGrav 12.5 Year Data Set: Monitoring Interstellar Scattering Delays
We extract interstellar scintillation parameters for pulsars observed by the NANOGrav radio pulsar timing program. Dynamic spectra for the observing epochs of each pulsar were used to obtain estimates of scintillation timescales, scintillation bandwidths, and the corresponding scattering delays using a stretching algorithm to account for frequency-dependent scaling. We were able to measure scintillation bandwidths for 28 pulsars at1500 MHz and 15 pulsars at 820 MHz. We examine scaling behavior for 17 pulsars and find power-law indices ranging from−0.7 to−3.6, though these may be biased shallow due to insufficient frequency resolution at lower frequencies. We were also able to measure scintillation timescales for six pulsars at 1500 MHz and seven pulsars at820 MHz. There is fair agreement between our scattering delay measurements and electron-density model predictions for most pulsars. We derive interstellar scattering-based transverse velocities assuming isotropic scattering and a scattering screen halfway between the pulsar and Earth. We also estimate the location of the scattering screens assuming proper motion and interstellar scattering-derived transverse velocities are equal. We find no correlations between variations in scattering delay and either variations in dispersion measure or flux density. For most pulsars for which scattering delays are measurable, we find that time-of-arrival uncertainties for a given epoch are larger than our scattering delay measurements, indicating that variable scattering delays are currently subdominant in our overall noise budget but are important for achieving precisions of tens of nanoseconds or less.
Jacob E Turner↗
Effects of nonequilibrium ablation chemistry on Viking radio blackout.
The length of the entry blackout period during descent of the Viking Lander into the Mars atmosphere is predicted from calculated profiles of electron density in the shock layer over the aeroshell. Nonequilibrium chemistry plays a key role in the calculation, both in the inviscid flow and in the boundary layer. This is especially true in the boundary layer contaminated with ablation material, for which nonequilibrium chemistry predicts electron densities two decades lower than the same case calculated with equilibrium chemistry.
Evans, J. S.↗