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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Generative Physics-Informed Neural Network Solving Multi-Scale and Multi-Phase Plasma Chemical Flow Field

Low-temperature plasmas (LTPs) are non-equilibrium systems with near-room-temperature gas and highly energetic electrons. This makes them ideal for delicate applications in biomedicine and semiconductor manufacturing, enabling processes like wound healing, sterilization, etching, and plasma-enhanced chemical vapor deposition without thermal damage. However, LTPs involve complex chemistries, with hundreds of species and thousands of reactions, complicating their diagnosis, prediction, and control. Conventional diagnostics, such as Fourier-transform infrared spectroscopy (FTIR), laser-induced fluorescence (LIF), and optical emission spectroscopy (OES), offer limited species detection, while mass spectrometry (MS) struggles with low-sensitivity species. Additionally, LTP simulations face multi-scale challenges, as macroscopic fluid dynamics and microscopic particle collisions operate on vastly different timescales. To address these issues, we developed an artificial intelligence (AI) based diagnostic system: a generative physics-informed neural network (PINN-Gen) that can predict spatially resolved species concentrations and temperatures in LTPs by integrating experimental data from planar LIF with microscopic plasma chemical kinetics and macroscopic fluid mechanics, including plasma-liquid interactions at the interface between two phases. PINN-Gen solves no equations but checks the errors of physical laws by substituting the output from neural network, and the comparison with the experimental results. Thus, it naturally avoids the multi-scale difficulty of numerical simulations and predicts the results of conventionally unsolvable multi-scale and multi-phase problems. The real-time prediction will be robust due to the physical information used in the training of such a neural network, and only very limited input of condition required due to its generative feature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Search for Lepton Flavor Violation in Two Body Muon and Pion Decay at Rest

The ability of the Mu2e experiment to probe, or discover beyond the Standard Model physics in direct Charged Lepton Flavor Violation $\mu^+$ and $\pi^+$ decay modes is estimated. These direct modes are searched for simultaneously with proposed Mu2e detector validation runs, and are complementary to the Mu2e main search goal, an indirect search for $\mu^- \to e^-$ conversion at the sensitivity level of $\sim 10^{-17}$. The $\mu^+$ validation run will operate at 50% nominal magnetic field and reduced proton beam intensity to less than 1/100th nominal, in order to observe the e+ spectrum from $\mu^+$ decay, at and below the Michel edge Ee . 53 MeV. The $\pi^+$ validation run, based on measuring the mono-energetic e+ emission in the decay $\pi^+ \to e+\nu$, at 76% of nominal magnetic field and reduced beam intensity less than 1/5th nominal. Both of these runs can be used to fix the momentum scale for the Mu2e conversion search. In addition the muon validation dataset can be used to correct for systematic errors in the detector response by mapping the well known to O(\u03B13) corrected theoretical Michel spectrum, to the observed spectrum. One direct search is for two-body Charged Lepton Flavor Violation $\mu^+ \to e^+X$ decay, where $X$ is a light new physics particle. This allows Mu2e to explore well motivated models including axion like particles with flavor violating couplings and massive $Z^0$ bosons with more sensitivity then present astrophysical and laboratory constraints. In two weeks of data-taking, Mu2e can achieve direct mode 90% confidence level branching ratio limits of $10^{-7}$ over the mass range $20 \le m_X \le 50$ MeV, improving the current experimental limit at $10^{-5}$ by two orders of magnitude. In the mass range $m_X \le 20$ MeV, assuming systematic error corrections can be made by correcting the Monte Carlo mapping, the achievable search sensitivity is found to be $2.3\times 10^{-7}$ for $m_X =0$, an order of magnitude improvement over the current best limit at $2.6\times 10^{-6}$, when assuming $V+A$ or isotropic coupling. The $\pi^+$ validation run, allows searching for $\pi^+ \to e^+N$ decay, where $N$ is a heavy neutral lepton such as a heavy sterile neutrino, in the mass region $20 \le m_N \le 65$ MeV. A branching ratio limit at 90% confidence level of $3\times 10^{-8}$ can be achieved in two weeks, an improvement of the current search sensitivity limit by an order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Simulation Studies on the Interactions of Electron Beam with Wastewater

The manufactured chemical pollutants, like 1,4 dioxane and PFAS (per- and polyfluroralkyl substances), found in the underground water and/or drinking water are challenging to be removed or biodegraded. Energetic electrons are capable of mediating and removing them. This paper utilizes FLUKA code to evaluate the beam-wastewater interaction effects with different energy, space and divergence distributions of the electron beam. With 8 MeV average energy, the electron beam exits from a 0.0127 cm thick titanium window, travels through a 4.3 cm distance air and a second 0.0127 cm thick stainless water container window with 2.43 cm radius, and finally is injected into the water area, where the volume of water is around 75 cubic cm. The distribution parameters of the electron beam are from the GPT (General Particle Tracer) simulations for UITF (Upgraded Injector Test Facility) in Jefferson lab. By varying the distributions, several measurements including the dose (or energy deposition) distribution, electron fluence, photon fluence are scored and compared. Taking the comparisons into consideration, this paper is aiming to find better electron beams for the wastewater irradiation.

Li, X.↗

DOE OSTI2021

Simulation Studies on the Interactions of Electron Beam with Wastewater

Li, X.↗

DOE OSTI2020

Hydration Mechanisms in Nanoparticle Interaction and Surface Energetics

Work on the project advanced molecular level understanding, prediction and control of nanoscale hydration in salt solutions under electric stimuli or ionic patterning. Permeation of nanoporous electrodes at preset voltage underlies the function of ultracapacitors. Transitory regulation of wetting in nanoporous media by electric field spans an array of applications in materials, energy storage, and separation sciences. The physically related modulation of nanoparticle solubility by surface charges can significantly extend the range of the nanomaterial applications, improve processing techniques, and potentially alleviate environmental concerns. Pore/solution equilibria, and activated kinetics of liquid gating by nanoconfined electrolytes are challenging problems at the forefront of experimental and theoretical research. Addressing these problems from a molecular perspective required the development of state-of-the-art simulation algorithms in statistical mechanics to capture complex processes in open systems under electric control. Parallel studies of wetting and dispersibility of polar and ionizing particles aim to uncover predictive relations between electrowetting, chemical functionalization, and geometry of nanomaterial particles. By nonequilibrium dynamic modeling, we elucidated electrolyte flow in nanochanels and associated electrokinetic energy conversion. Research on the program provided training opportunities for the next generation of scientists in computational chemistry. Insights, and methods from the project implicate broad segment of researchers in energy and nanosciences, materials and surface chemistry.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Second-generation dust in planetary systems: the case of HD 163296

Observations indicate that large, dust-laden protoplanetary discs are common. Some features, like gaps, rings, and spirals, suggest they may host young planets, which can excite the orbits of nearby leftover planetesimals. Energetic collisions among these bodies can lead to the production of second-generation dust. Grains produced by collisions may have a dynamical behaviour different from that of first-generation, primordial dust out of which planetesimals and planets formed. Here, we aim to study these differences for the HD 163296 system and determine whether dynamical signatures in the mixture of the two dust populations can help separate their contributions. We use three-dimensional (3D) hydrodynamic models to describe the gaseous disc with three, Saturn- to Jupiter-mass, embedded planets. Dust grains, of sizes $1\, \mu \mathrm{m}$–$1\, \mathrm{mm}$, are treated as Lagrangian particles with resolved thermodynamics and mass-loss. Initial disc and planet configurations are derived from observation-based work, which indicates low gas viscosity. The 3D approach also allows us to detect the formation of vortices induced by Rossby waves, where dust becomes concentrated and may contribute to planetesimal formation. We find that the main differences in the dynamical behaviour of first- and second-generation dust occur in the vertical distribution. The two populations have similar distributions around the disc mid-plane, although second-generation dust shows longer residence times close to the radial locations of the planets’ gas gaps. Sedimentation rates of $\mu$m-sized grains are comparable to or lower than the production rates by planetesimals’ collisions, making this population potentially observable. These outcomes can be extended to similar systems harbouring giant planets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Photon Detection System for DUNE Low-Energy Physics Study and the Demonstration of a Timing Resolution of a Few Nanoseconds Using ProtoDUNE-SP PDS

Photon detection systems (PDS) are an integral part of liquid-argon neutrino detectors. Besides providing the timing information for an event, which is necessary for reconstructing the drift coordinates of ionizing particle tracks, photon detectors can be effectively used for other purposes, including triggering events, background rejection, and calorimetric energy estimation. PDS in particular for the DUNE Far Detector Module 2 is designed to achieve a more extended optical coverage (→4 ) with new-generation large-size PD modules based on the ARAPUCA technology. This will provide enhanced opportunities for the study of low-energy neutrino physics using PDS. The ARAPUCA technology was extensively tested within the ProtoDUNE-SP detector operated at the CERN neutrino platform. Here, we present a study of the timing resolution of ARAPUCA detectors using light emitted from a sample of energetic cosmic ray muons traveling parallel to the PDS. An intrinsic timing resolution in the order of 3 ns is observed for the ARAPUCA detectors. The excellent timing resolution ability of PDS can be exploited for further enhancing physics studies using the DUNE far detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Ni Nanoparticles on CeO 2 (111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

The morphology, interfacial bonding energetics and charge transfer of Ni clusters and nanoparticles on slightly-reduced CeO 2-x (111) surfaces at 100 to 300 K have been studied using single crystal adsorption calorimetry (SCAC), low-energy ion scattering spectroscopy (LEIS), Xray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and density functional theory (DFT). The initial heat of adsorption of Ni vapor decreased with the extent of pre-reduction (x) of the CeO 2-x (111), showing that stoichiometric ceria adsorbs Ni more strongly than oxygen vacancies. On CeO 1.95 (111) at 300 K, the heat dropped quickly with coverage in the first 0.1 ML, attributed to nucleation of Ni clusters on stoichiometric steps, followed by the Ni particles spreading onto less favorable terrace sites. At 100 K, the clusters nucleate on terraces due to slower diffusion. Adsorbed Ni monomers are in the +2 oxidation state, and they bind by ~45 kJ/mol more strongly to step sites than terraces. The measured heat of adsorption versus average particle size on terraces is favorably compared to DFT calculations. The Ce 3d XPS lineshape showed an increase in Ce 3+ /Ce 4+ ratio with Ni coverage, providing the number of electrons donated to the ceria per Ni atom. The charge transferred per Ni is initially large but strongly decreases with increasing cluster size for both experiments and DFT, and shows large differences between clusters at steps versus terraces. This charge is localized on the interfacial Ni and Ce atoms in their atomic layers closest to the interface. This knowledge is crucial to understanding the nature of the active sites on the surface of Ni-CeO 2 catalysts for which metal-oxide interactions play a very important role in the activation of O-H and C-H bonds. In conclusion, the changes in these interactions with Ni particle size (metal loading) and the extent of reduction of the ceria help to explain how previously reported catalytic activity and selectivity change with these same structural details.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Time-of-flight methodologies with large-area diamond detectors for the effectively characterization of tens MeV protons

A novel detector based on a polycrystalline diamond sensor is here employed in an advanced time-of-flight scheme for the characterization of energetic ions accelerated during laser-matter interactions. The optimization of the detector and of the advanced TOF methodology allow to obtain signals characterized by high signal-to-noise ratio and high dynamic range even in the most challenging experimental environments, where the interaction of high-intensity laser pulses with matter leads to effective ion acceleration, but also to the generation of strong Electromagnetic Pulses (EMPs) with intensities up to the MV/m order. These are known to be a serious threat for the fielded diagnostic systems. Here we report on the measurement performed with the PW-class laser system Vega 3 at CLPU (~30 J energy, ~10 21 W/cm 2 intensity, ~30 fs pulses) irradiating solid targets, where both tens of MeV ions and intense EMP fields were generated. The data were analyzed to retrieve a calibrated proton spectrum and in particular we focus on the analysis of the most energetic portion (E > 5.8 MeV) of the spectrum showing a procedure to deal with the intrinsic lower sensitivity of the detector in the mentioned spectral-range.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Frank–Kasper Phases of Diblock Copolymer Melts: Self-Consistent Field Results of Two Commonly Used Models

We constructed phase diagrams of conformationally asymmetric diblock copolymer A-B melts using the polymer self-consistent field (SCF) calculations of both the dissipative particle dynamics chain (DPDC) model (i.e., compressible melts of discrete Gaussian chains with the DPD non-bonded potential) and the “standard” model (i.e., incompressible melts of continuous Gaussian chains with the Dirac δ-function non-bonded potential) in the χN-ε plane, where χN and ε characterize, respectively, the repulsion and conformational asymmetry between the A and B blocks, at the A-block volume fraction f = 0.2 and 0.3. Consistent with previous SCF calculations of the “standard” model, σ and A15 are the only stable Frank–Kasper (FK) phases among the five FK (i.e., σ, A15, C14, C15 and Z) phases considered. The stability of σ and A15 is due to their delicate balance between the energetic and entropic contributions to the Helmholtz free energy per chain of the system, which, within our parameter range, increases in the order of σ/A15, Z, and C14/C15. While in general the SCF phase diagrams of these two models are qualitatively consistent, A15 is not stable for the DPDC model at the copolymer chain length N = 10 and f = 0.3; any differences in the SCF phase diagrams are solely due to the differences between these two models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

First measurement of the nuclear-recoil ionization yield in silicon at 100 eV

We measured the nuclear--recoil ionization yield in silicon with a cryogenic phonon-sensitive gram-scale detector. Neutrons from a mono-energetic beam scatter off of the silicon nuclei at angles corresponding to energy depositions from 4 keV down to 100 eV, the lowest energy probed so far. The results show no sign of an ionization production threshold above 100 eV. These results call for further investigation of the ionization yield theory and a comprehensive determination of the detector response function at energies below the keV scale.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Advanced nanoscale characterization of aluminum nanoparticles with modified surface morphology via atmospheric helium and carbon monoxide plasmas

Aluminum nanoparticles (nAl) have the potential as energetic additives in explosive/propellant formulations. Scalable methodologies must be pursued to mitigate the inactive amorphous alumina shell surrounding the active aluminum (Al) core with modified surface morphology and chemistry for increased combustion effects. This work explores the feasibility of making reactive core/shell nAl with thinned oxide shells and modified surface coatings via a two-step atmospheric plasma surface treatment process in a custom dielectric barrier discharge plasma reactor. The commercial nAl of nominal average size similar to 40-60nm was first treated with helium (He) followed by He/carbon monoxide (CO) plasmas for different durations. The resultant samples were characterized via high-resolution transmission electron microscopy (HRTEM) and Fourier transform IR (FTIR) spectra. HRTEM images revealed sporadic patchy gamma -alumina deposits on particle surfaces and in gaps among particles for all samples, suggesting the non-uniform plasma effects of the He/CO glow. Nanoscale chemical analyses via scanning transmission electron microscopy elemental mapping and x-ray energy dispersive spectroscopy were further performed. Although no carbon-associated structure appeared in electron energy loss spectroscopy (EELS) spectra, the presence of carbonaceous materials was confirmed as a thin dispersive layer evenly distributed on the nAl surface suggesting either its amorphous nature or is present at a level insufficient to generate satisfactory EELS spectra. The trend of intensity profiles for key elements acquired by drawing lines across a single particle on the elemental maps confirmed that carbonaceous materials only existed on the surface and they were most likely carboxylates that increased with increased He/CO treatment duration, as evident by FTIR results. Finally, this work demonstrated the success of atmospheric plasma-treated reactive nAl with comprehensively characterized surface features via advanced microscopy and spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Studies of localized mix and asymmetry caused by the stalk in inertial fusion experiments at OMEGA

In an inertially confined fusion experiment, a capsule of fusion fuel is compressed to high temperatures and densities using lasers, creating a hot plasma in which thermonuclear fusion reactions take place. To achieve efficient conversion of laser energy to fuel heating, the implosion must be as spherically symmetric as possible. One common source of asymmetry that degrades performance is the stalk and glue spot that hold the capsule in place before the experiment. The exact nature and magnitude of this perturbation had not been previously quantified. In this work, inertially confined fusion experiments were executed with an additional stalk on the capsule to measure and quantify the effect of the stalk and glue spot on the symmetry and performance. It is found that the stalk drives low-mode asymmetry by shadowing the laser drive on the part of the shell near the glue spot, enhancing the hot-spot velocity toward the stalk by 40–80 km/s and elongating the hot-spot along the stalk axis. It is also found that localized mix due to the additional stalk has a negligible effect on implosion performance. Two-dimensional radiation-hydrodynamic simulations using the xRAGE code reproduce the direction of the experimentally observed change to hot-spot velocity and implosion performance metrics, but not the observed elongation, suggesting that this feature results from an interaction between stalk perturbations and other preexisting asymmetry seeds, such as laser drive asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Neutrino condensation from a new Higgs-like interaction

In this work, we revisit the scenario of having a new interaction between neutrinos and a Higgs-like scalar suggested by short-baseline neutrino anomalies. We find that there are two possible attractive channels in the resulting effective 4-Fermi theory which lead to a neutrino condensation in cosmic neutrinos and the creation of a neutrino superfluid at low temperatures and finite chemical potential. We find that at the minimum of the effective potential V the condensates are mostly made up of pairs of left-left + right-right composites, with a tiny admixture of left-right + right-left composites which differs from the scenario of Kapusta which focused on the energetically unfavored left-right + right-left scenario. We obtain an approximate equation for the gap Δ 2 = 4 m H ( μ - m ) Exp [ - π 2 G eff μ μ 2 - m 2 ] , where m H is the mass of the Higgs scalar, and G eff is the effective (renormalized) 4- Fermi interaction. Recent constraints on cosmological neutrinos suggest the possibility that log 10 ( G eff MeV 2 ) = - 1.72 which would lead to an exponentially small gap.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water

The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here, in this work, we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Synchrotron Firehose Instability

We demonstrate using linear theory and particle-in-cell (PIC) simulations that a synchrotron-cooling collisionless plasma acquires pressure anisotropy and, if the plasma beta is sufficiently high, becomes unstable to the firehose instability, in a process that we dub the synchrotron firehose instability (SFHI). The SFHI channels free energy from the pressure anisotropy of the radiating, relativistic electrons (and/or positrons) into small-amplitude, kinetic-scale, magnetic-field fluctuations, which pitch-angle scatter the particles and bring the plasma to a near-thermal state of marginal instability. The PIC simulations reveal a nonlinear cyclic evolution of firehose bursts interspersed by periods of stable cooling. We compare the SFHI for electron–positron and electron–ion plasmas. As a byproduct of the growing electron-firehose magnetic-field fluctuations, magnetized ions gain a pressure anisotropy opposite to that of the electrons. If these ions are relativistically hot, we find that they also experience cooling due to collisionless thermal coupling with the electrons, which we argue is mediated by a secondary ion-cyclotron instability. We suggest that the SFHI may be activated in a number of astrophysical scenarios, such as within ejecta from black hole accretion flows and relativistic jets, where the redistribution of energetic electrons from low to high pitch angles may cause transient bursts of radiation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials

Density-functional tight-binding (DFTB) parameters are presented for the simulation of the bulk phases of zirconium. Electronic parameters were obtained using a band structure fitting strategy, while two-center repulsive potentials were created by particle swarm optimization. As objective functions for the repulsive potential fitting, we employed the Birch–Murnaghan equations of state for hexagonal close-packed (HCP), body-centered cubic (BCC) and ω phases of Zr from density-functional theory (DFT). When fractional atomic coordinates are not allowed to change in the generation of the equation-of-state curves, long-range repulsive DFTB potentials are able to almost perfectly reproduce equilibrium structures, relative DFT energies of the bulk phases, and bulk moduli. However, the same potentials lead to artifacts in the DFTB potential energy surfaces when atom positions in the unit cell are allowed to fully relax during the change of unit cell parameters. Finally, conventional short-range repulsive DFTB potentials, while inferior in their ability to reproduce DFT bulk energetics, are able to correctly reproduce the qualitative shape of the DFT potential energy surfaces, including the location of global minima, and can therefore be considered more transferable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗