Search NASA⌕ Search

SEARCH · Search NASA

Results for “PREDICTION THEORY”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10

Investigating One- and Two-Body Interference Terms in Neutrino Argon Interactions with ACHILLES at LArTPCs

Due to the complex nature of heavy nuclei, uncertainties in the prediction of neutrino-nucleus cross-sections contribute significantly to the systematic limitations of neutrino oscillation experiments. Current neutrino detectors are dedicating significant effort to measuring these cross-sections in order to improve the sensitivities of next-generation experiments. To extract translatable scattering parameters that can be applied between detector media and beam energies, these measurements must be supported by robust theoretical modelling. ACHILLES is a recent theory-driven lepton-nucleus scattering generator that aims to be easily extensible, while also providing modern accurate theory predictions. This talk will discuss the application of ACHILLES to derive experimental observables for the investigation of interference between one- and two-body scattering processes in neutrino-nucleus interactions. We will show studies primarily using the Booster Neutrino Beam (BNB) flux in the context of the SBND experiment, which is collecting world-leading statistics for neutrino argon scattering, utilising its PRISM capabilities.

Paton, Josephine L. [Fermilab]↗

Fluid dynamics of unsteady separated flow. I - Bodies of revolution

An analytic method is described that uses static experimental data to predict the separated flow effect on rigid and elastic aerospace-vehicle dynamics. Spike-induced flow separation, nose-induced flow separation, shock-induced flow separation, and base flow effects are studied. It is observed that the time lag occurring before a change of flow conditions causes a statically stabilizing load to produce negative aerodynanamic damping and an unstabilizing load causes a positive aerodynamic damping. The time-lagged quasi-steady theory predictions are compared with dynamic experimental results and good correlation exists for a large variety of vehicle geometries and types of flow separation.

Ericsson, L. E.↗

Analysis of flight effects on noise radiation from dual-flow coaxial jets

A theoretical study has been made of the effects of flight on noise from dual-flow coaxial jets. The theory is based on an instability free, vortex sheet flow model. It is shown that the flight effects are more favorable (and hence produce less forward-arc amplification) for coaxial jets than for single-stream jets. Further, the theory predicts that, like the single-stream jet case, flight effects induce noise amplification in the forward quadrant and attenuation in the aft quadrant and have virtually no effect at theta = 90 deg to the jet axis, where theta is the angle between the directions of convection and emission at the retarded time. Amplification in the forward quadrant diminishes as the inner flow velocity increases and becomes optimum when the outer-to-inner velocity ratio is about 0.5. The theory also shows that the higher the outer-to-inner area ratio, the lower the forward-arc amplification due to flight.

Dash, R.↗

Broken Ergodicity in MHD Turbulence in a Spherical Domain

Broken ergodicity (BE) occurs in Fourier method numerical simulations of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence. Although naive statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that low-wave-number coefficients have non-zero mean values that can be very large compared to the associated standard deviation. In other words, large-scale coherent structure (i.e., broken ergodicity) in homogeneous MHD turbulence can spontaneously grow out of random initial conditions. Eigenanalysis of the modal covariance matrices in the probability density functions of ideal statistical theory leads to a theoretical explanation of observed BE in homogeneous MHD turbulence. Since dissipation is minimal at the largest scales, BE is also relevant for resistive magnetofluids, as evidenced in numerical simulations. Here, we move beyond model magnetofluids confined by periodic boxes to examine BE in rotating magnetofluids in spherical domains using spherical harmonic expansions along with suitable boundary conditions. We present theoretical results for 3-D and 2-D spherical models and also present computational results from dynamical simulations of 2-D MHD turbulence on a rotating spherical surface. MHD turbulence on a 2-D sphere is affected by Coriolus forces, while MHD turbulence on a 2-D plane is not, so that 2-D spherical models are a useful (and simpler) intermediate stage on the path to understanding the much more complex 3-D spherical case.

Shebalin, John V.↗

Analysis of Ninety Degree Flexure Tests for Characterization of Composite Transverse Tensile Strength

Finite element (FE) analysis was performed on 3-point and 4-point bending test configurations of ninety degree oriented glass-epoxy and graphite-epoxy composite beams to identify deviations from beam theory predictions. Both linear and geometric non-linear analyses were performed using the ABAQUS finite element code. The 3-point and 4-point bending specimens were first modeled with two-dimensional elements. Three-dimensional finite element models were then performed for selected 4-point bending configurations to study the stress distribution across the width of the specimens and compare the results to the stresses computed from two-dimensional plane strain and plane stress analyses and the stresses from beam theory. Stresses for all configurations were analyzed at load levels corresponding to the measured transverse tensile strength of the material.

OBrien, T. Kevin↗

Shear Thinning Near the Critical Point of Xenon

We measured shear thinning, a viscosity decrease ordinarily associated with complex liquids, near the critical point of xenon. The data span a wide range of reduced shear rate: 10(exp -3) < gamma-dot tau < 700, where gamma-dot tau is the shear rate scaled by the relaxation time tau of critical fluctuations. The measurements had a temperature resolution of 0.01 mK and were conducted in microgravity aboard the Space Shuttle Columbia to avoid the density stratification caused by Earth's gravity. The viscometer measured the drag on a delicate nickel screen as it oscillated in the xenon at amplitudes 3 mu,m < chi (sub 0) >430 mu, and frequencies 1 Hz < omega/2 pi < 5 Hz. To separate shear thinning from other nonlinearities, we computed the ratio of the viscous force on the screen at gamma-dot tau to the force at gamma-dot tau approximates 0: C(sub gamma) is identical with F(chi(sub 0), omega tau, gamma-dot tau )/F)(chi(sub 0, omega tau, 0). At low frequencies, (omega tau)(exp 2) < gamma-dot tau, C(sub gamma) depends only on gamma-dot tau, as predicted by dynamic critical scaling. At high frequencies, (omega tau)(exp 2) > gamma-dot tau, C(sub gamma) depends also on both x(sub 0) and omega. The data were compared with numerical calculations based on the Carreau-Yasuda relation for complex fluids: eta(gamma-dot)/eta(0)=[1+A(sub gamma)|gamma-dot tau|](exp - chi(sub eta)/3+chi(sub eta)), where chi(sub eta) =0.069 is the critical exponent for viscosity and mode-coupling theory predicts A(sub gamma) =0.121. For xenon we find A(sub gamma) =0.137 +/- 0.029, in agreement with the mode coupling value. Remarkably, the xenon data close to the critical temperature T(sub c) were independent of the cooling rate (both above and below T(sub c) and these data were symmetric about T(sub c) to within a temperature scale factor. The scale factors for the magnitude of the oscillator s response differed from those for the oscillator's phase; this suggests that the surface tension of the two-phase domains affected the drag on the screen below T(sub c).

Zimmerli, Gregory A.↗

USAF Flight Test Investigation of Focused Sonic Booms: Project Have Bears

Supersonic operations from military aircraft generate sonic booms that can affect people, animals and structures. A substantial experimental data base exists on sonic booms for aircraft in steady flight and confidence in the predictive techniques has been established. All the focus sonic boom data that are in existence today were collected during the 60's and 70's as part of the information base to the US Supersonic Transport program and the French Jericho studies for the Concorde. These experiments formed the data base to develop sonic boom propagation and prediction theories for focusing. There is a renewed interest in high-speed transports for civilian application. Moreover, today's fighter aircraft have better performance capabilities, and supersonic flights ars more common during air combat maneuvers. Most of the existing data on focus booms are related to high-speed civil operations such as transitional linear accelerations and mild turns. However, military aircraft operating in training areas perform more drastic maneuvers such as dives and high-g turns. An update and confirmation of USAF prediction capabilities is required to demonstrate the ability to predict and control sonic boom impacts, especially those produced by air combat maneuvers.

Downing, Micah↗

The Evolution of a Pitch-Angle "Bite-Out" Scattering Signature Caused by EMIC Wave Activity: A Case Study

Electromagnetic ion cyclotron (EMIC) waves are understood to be one of the dominant drivers of relativistic electron loss from Earth's radiation belts. Theory predicts that the associated gyroresonant wave‐particle interaction results in a distinct energy‐dependent “bite‐out” signature in the normalized flux distribution of electrons as they are scattered into the loss cone. We identify such signatures along with the responsible EMIC waves captured in situ by the Van Allen Probes on 15–16 February 2017. Using the cold plasma approximation, we predict the pitch‐angle cutoffs for the scattering signature for the captured EMIC wave and find it in good agreement with the observed electron bite‐out scattering signature. Employing the close conjunction between the Van Allen Probes and THEMIS during this time, we explore the temporal and spatial evolution of the scattering signature, as well as the surrounding wave activity, and find that the scattering signature formed during continued wave activity over a period less than a day. These results are consistent with wave‐particle interaction theory and support the hypothesis that EMIC waves are an important mechanism for rapid relativistic electron loss from the radiation belts.

Bingley, L.↗

Gravitational radiation from binary systems in alternative metric theories of gravity - Dipole radiation and the binary pulsar

The generation of gravitational radiation in several currently viable metric theories of gravitation (Brans-Dicke, Rosen, Ni, and Lightman-Lee) is analyzed, and it is shown that these theories predict the emission of dipole gravitational radiation from systems containing gravitationally bound objects. In the binary system PSR 1913 + 16, this radiation results in a secular change in the orbital period of the system with a nominal magnitude of 3 parts in 100,000 per year. The size of the effect is proportional to the reduced mass of the system, to the square of the difference in (self-gravitational energy)/(mass) between the two components of the system, and to a parameter, xi, whose value varies from theory to theory. In general relativity xi equals 0, in Rosen's (1973) theory xi equals -20/3, and in Ni's (1973) theory xi equals -400/3. The current upper limit on such a secular period change is one part in 1 million per year. It is shown that further observations of the binary system that tighten this limit and that establish the masses of the components and the identity of the companion may provide a crucial test of otherwise viable alternatives to general relativity.

Will, C. M.↗

Ultraviolet spectroscopy of pre-main-sequence accretion disks

Low-resolution, ultraviolet spectra of the pre-main-sequence objects Z Canis Majoris, V1057 Cygni, and FU Orionis are presented. Ultraviolet absorption features indicate spectral types of A5 I for FU Ori and F5 I for Z CMa. These results are in reasonable agreement with predictions of simple accretion disk models. The lack of significant veiling of ultraviolet absorption features implies that a hot boundary layer at the inner edge of the disk contributes less than 20 percent of the radiation at 2600-3200 A, which is significantly smaller than expected. It is suggested that accretion has significantly modified the structure of the underlying pre-main-sequence stars in these systems (perhaps by expanding the photosphere or by spinning up a radiative photosphere close to breakup velocity, or both), or that the boundary layer region is much more extended above the disk midplane than standard thin disk theories predict.

Kenyon, S. J.↗

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗

The production of lightning-associated infrasonic acoustic sources in thunderclouds

Electrostatic production of low frequency (about 1 Hz) acoustic pulses associated with electrical discharges in thunderclouds has been theoretically described (e.g., Wilson, 1920; Dessler, 1973) and experimentally observed (e.g., Bohannon et al., 1977; Balachandran, 1983). The measured waveforms differ consistently with the theories in that the observed wave has an initial positive (or condensation) pulse followed by a negative (or rarefaction) pulse; whereas theories predicted only a negative pulse. The electrical heating of the air by positive streamer systems during the discharge is computed in this theoretical paper. This rapid (supersonic) electrical heating, although small (about 10 to the -6th T sub zero), produces a positive pressure perturbation (of about 10 to the -1st Pa), which when added to the negative electrostatic pressure perturbation generates an acoustic wave consistent with measured signals. A positive pulse always precedes the negative pulse in this model, and the positive pulse is always smaller in amplitude than the negative. The durations of the positive and negative pulses are similar. When more realistic models are employed, the observed signal can be related through theory to physical parameters in the thundercloud.

Few, A. A.↗

Numerical Simulation of a High Mach Number Jet Flow

The recent efforts to develop accurate numerical schemes for transition and turbulent flows are motivated, among other factors, by the need for accurate prediction of flow noise. The success of developing high speed civil transport plane (HSCT) is contingent upon our understanding and suppression of the jet exhaust noise. The radiated sound can be directly obtained by solving the full (time-dependent) compressible Navier-Stokes equations. However, this requires computational storage that is beyond currently available machines. This difficulty can be overcome by limiting the solution domain to the near field where the jet is nonlinear and then use acoustic analogy (e.g., Lighthill) to relate the far-field noise to the near-field sources. The later requires obtaining the time-dependent flow field. The other difficulty in aeroacoustics computations is that at high Reynolds numbers the turbulent flow has a large range of scales. Direct numerical simulations (DNS) cannot obtain all the scales of motion at high Reynolds number of technological interest. However, it is believed that the large scale structure is more efficient than the small-scale structure in radiating noise. Thus, one can model the small scales and calculate the acoustically active scales. The large scale structure in the noise-producing initial region of the jet can be viewed as a wavelike nature, the net radiated sound is the net cancellation after integration over space. As such, aeroacoustics computations are highly sensitive to errors in computing the sound sources. It is therefore essential to use a high-order numerical scheme to predict the flow field. The present paper presents the first step in a ongoing effort to predict jet noise. The emphasis here is in accurate prediction of the unsteady flow field. We solve the full time-dependent Navier-Stokes equations by a high order finite difference method. Time accurate spatial simulations of both plane and axisymmetric jet are presented. Jet Mach numbers of 1.5 and 2.1 are considered. Reynolds number in the simulations was about a million. Our numerical model is based on the 2-4 scheme by Gottlieb & Turkel. Bayliss et al. applied the 2-4 scheme in boundary layer computations. This scheme was also used by Ragab and Sheen to study the nonlinear development of supersonic instability waves in a mixing layer. In this study, we present two dimensional direct simulation results for both plane and axisymmetric jets. These results are compared with linear theory predictions. These computations were made for near nozzle exit region and velocity in spanwise/azimuthal direction was assumed to be zero.

Hayder, M. Ehtesham↗

Particle Segregation in a Flowing Suspension Subject to High-Gradient Strong Electric Fields

The widespread use of electro-hydrodynamic devices and processes emphasizes a critical need for developing a comprehensive predictive theory capable of improving our fundamental understanding of the behavior of a suspension subject to an AC electric field and shear, and of facilitating the design and optimization of such devices. The currently favored approach to the qualitative interpretation of the AC field driven manipulation of suspensions is based on a model which considers only the force exerted on a single particle by an external field and neglects the field-induced and hydrodynamic interparticle interactions both being inversely proportional to the interparticle distance raised to the power three. On the other hand, the purpose of the field-induced separation is to concentrate particles in certain regions of a device. This clearly raises the fundamental question regarding the extent to which we can neglect these slow decaying electrical and hydrodynamic collective interactions and rely on the predictions of a single-particle model. Another important issue that still remains open is how to characterize the polarization of a particle exposed to a strong electric field. The presentation will address both these questions. Experiments were conducted in a parallel-plate channel in which a 10(exp -3) (v/v) suspension of heavy, positively polarized Al2O3 spheres was exposed to an AC field under conditions such that the field lines were arranged in the channel cross-section perpendicular to the streamlines of the main flow. To reduce the effects of the gravitational settling of the particles, the channel was slowly rotated (4 rpm) around a horizontal axis. Following the application of a high-gradient strong AC field (approx. kV/mm), the particles were found to move towards both the high-voltage (HV) and grounded (GR) electrodes and to form 'bristles' along their edges.

Acrivos, Andreas↗

Not an Oxymoron: Some X-Ray Binary Pulsars with Enormous Spin-Up Rates Reveal Weak Magnetic Fields

Three high-mass X-ray binaries have been discovered recently exhibiting enormous spin-up rates. Conventional accretion theory predicts extremely high-surface dipolar magnetic fields that we believe are unphysical. Instead, we propose quite the opposite scenario; some of these pulsars exhibit weak magnetic fields, so much so that their magnetospheres are crushed by the weight of inflowing matter. The enormous spin-up rate is achieved before inflowing matter reaches the pulsar's surface as the penetrating inner disc transfers its excess angular momentum to the receding magnetosphere, which, in turn, applies a powerful spin-up torque to the pulsar. This mechanism also works in reverse; it spins a pulsar down when the magnetosphere expands beyond corotation and finds itself rotating faster than the accretion disc, which then exerts a powerful retarding torque to the magnetic field and to the pulsar itself. The above scenaria cannot be accommodated within the context of neutron-star accretion processes occurring near spin equilibrium, thus they constitute a step towards a new theory of extreme (far from equilibrium) accretion phenomena.

Christodoulou, D. M.↗

Gravitational Effects on Flow Instability and Transition in Low Density Jets

Recent experiments have shown that low-density gas jets injected into a high-density ambient gas undergo an instability mode, leading to highly-periodic oscillations in the flow-field for certain conditions. The transition from laminar to turbulent flow in these jets is abrupt, without the gradual change in scales. Even the fine scale turbulent structure repeats itself with extreme regularity from cycle to cycle. Similar observations were obtained in buoyancy-dominated and momentum-dominated jets characterized by the Richardson numbers, Ri = [gD(rho(sub a)-rho(sub j))/rho(sub j)U(sub j)(exp 2) ] where g is the gravitational acceleration, D is the jet diameter, rho(sub a) and rho(sub a) are, respectively, the free-stream and jet densities, and U(sub j) is the mean jet exit velocity. At high Richardson numbers, the instability is presumably caused by buoyancy since the flow-oscillation frequency (f) or the Strouhal number, St = [fD/U(sub j)] scales with Ri. In momentum-dominated jets, however, the Strouhal number of the oscillating flow is relatively independent of the Ri. In this case, a local absolute instability is predicted in the potential core of low-density jets with S [= rho(sub j)/rho(sub a)] < 0.7, which agrees qualitatively with experiments. Although the instability in gas jets of high Richardson numbers is attributed to buoyancy, direct physical evidence has not been acquired in experiments. If the instability is indeed caused by buoyancy, the near-field flow structure of the jet will change significantly when the buoyancy is removed, for example, in the microgravity environment. Thus, quantitative data on the spatial and temporal evolutions of the instability, length and time scale of the oscillating mode and its effects on the mean flow and breakdown of the potential core are needed in normal and microgravity to delineate gravitational effects in buoyant jets. In momentum dominated low-density jets, the instability is speculated to originate in the potential core. However, experiments have not succeeded in identifying the direct physical cause of the instability. For example, the theory predicts an oscillating mode for S<0.62 in the limit of zero momentum thickness, which contradicts with the experimental findings of Kyle and Sreenivasan. The analyses of momentum-dominated jets neglect buoyancy effects because of the small Richardson number. Although this assumption is appropriate in the potential core, the gravitational effects are important in the annular region surrounding the jet, where the density and velocity gradients are large. This reasoning provides basis for the hypothesis that the instability in low Richardosn number jets studied by Kyle and Sreenivasan and Monkewitz et al. is caused by buoyancy. The striking similarity in characteristics of the instability and virtually the identical conclusions reached by Subbarao and Cantwell in buoyant (Ri>0.5) helium jets on one hand and by Kyle and Sreenivasan in momentum-dominated (Ri<1x10(exp -3)) helium jets on the other support this hypothesis. However, quantitative experiments in normal and microgravity are necessary to obtain direct physical evidence of buoyancy effects on the flow instability and structure of momentum-dominated low-density jets. The primary objective of this new research project is to quantify how buoyancy affects the flow instability and structure in the near field of low-density jets. The flow will be described by the spatial and temporal evolutions of the instability, length and time scales of the oscillating mode, and the mean and fluctuating concentration fields. To meet this objective, concentration measurements will be obtained across the whole field using quantitative Rainbow Schlieren Deflectometry, providing spatial resolution of 0.1mm and temporal resolution of 0.017s to 1ms. The experimental effort will be supplemented with linear stability analysis of low-density jets by considering buoyancy. The first objective of this research is to investigate the effects of gravity on the flow instability and structure of low-density jets. The flow instability in these jets has been attributed to buoyancy. By removing buoyancy in our experiments, we seek to obtain the direct physical evidence of the instability mechanism. In the absence of the instability, the flow structure will undergo a significant change. We seek to quantify these changes by mapping the flow field (in terms of the concentration profiles) of these jets at non-buoyant conditions. Such information is presently lacking in the existing literature. The second objective of this research is to determine if the instability in momentum-driven, low-density jets is caused by buoyancy. At these conditions, the buoyancy effects are commonly ignored because of the small Richardson based on global parameters. By eliminating buoyancy in our experiments, globally as well as locally, we seek to examine the possibility that the instability mechanism in self-excited, buoyant or momentum-driven jets is the same. To meet this objective, we would quantify the jet flow in normal and microgravity, while systematically decreasing the Richardson number from buoyancy-driven to momentum driven flow regime. The third objective of this research is to perform a linear stability analysis of low-density gas jets by including the gravitational effects. The flow oscillations in these jets are attributed to an absolute instability, whereby the disturbance grows exponentially at the site to ultimately contaminate the entire flow field. We seek to study the characteristics of both convective and absolute instabilities and demarcate the boundary between them.

Agrawal A. K.↗

Predicted Ferromagnetism in Discovered Co–Bi Binary Phases

Binary solid-state materials offer unique insight into how the interplay of factors such as stoichiometry and bonding interactions affects magnetism and electronic properties. In this work, we considered systems where a transition metal provides the spin moment and a heavy main group element bolsters strong spin–orbit coupling. Within this context, cobalt, a known component of permanent magnets, and bismuth, functionally the heaviest element stable to radioactive decay, form a compelling combination. The Co–Bi system has been previously shown to exhibit superconductivity in a phase recovered from high pressure. We expected the Co−Bi system could also be ferromagnetic, resulting in two sets of compounds within one chemical system, one superconducting and one ferromagnetic. Subsequently, we investigated the Co–Bi system through both experimental and theoretical approaches to discover new candidates for permanent magnets. Ab initio random structure searching calculations identified five new compounds with diverse structural motifs that may form at higher pressures than previously reported. Experimental high-pressure synthesis yielded four compounds: α-CoBi, α-CoBi 2 , β-CoBi, and β-CoBi 2 . Three of these phases, α-CoBi 2 , β-CoBi, and β-CoBi 2 , were consistent with the calculated structures, corresponding to a 60% success rate for our structure search and underscoring the strength of combining computation with experiment. Theory predicts β-CoBi and β-CoBi2 are ferromagnetic, with β-CoBi possessing larger magnetocrystalline anisotropy energy than familiar permanent magnets such as CoPt and Nd–Fe–B. These results suggest the Co–Bi system could be a platform for understanding the factors that underpin magnetism and, to an extent, superconductivity in a chemically simple binary system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

We present a machine learning interatomic potential for ammonia designed to capture its complex multiphase behavior, including both molecular and superionic phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to facilitate high-fidelity molecular dynamics simulations of ammonia under extreme conditions, for pressures up to 100 GPa and for temperatures above 500 K and up to 6000 K. A diverse range of configurations was generated through high-quality ab initio molecular dynamics simulations, covering insulating and superionic ice phases, liquid ammonia, molecular nitrogen (N 2 ) and hydrogen (H 2 ), and metastable compounds that form upon dissociation, including $NH^{+}_{4}$, $H^{+}_{3}$, N 2 H 4 , and N 3 H. We demonstrate that the ammonia ACE potential accurately reproduces experimental and density functional theory predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of ammonia, including the transition from insulating molecular fluid to the superionic phase. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of ammonia under extreme thermodynamic conditions, offering a powerful tool for investigating its behavior in various phases and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗