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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.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ab initio leading order effective potentials for elastic nucleon-nucleus scattering

Calculating microscopic effective interactions (optical potentials) for elastic nucleon-nucleus scattering has already in the past led to a large body of work. For first-order calculations a nucleon-nucleon ( NN ) interaction and a one-body density of the nucleus were taken as input to rigorous calculations of microscopic full-folding calculations. Based on the spectator expansion of the multiple scattering series we employ a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction on the same footing in the structure as well as in the reaction calculation to obtai n an in leading-order consistent effective potential for nucleon-nucleus elastic scattering, which includes the spin of the struck target nucleon. The first order effective folding potential is computed by first deriving a nonlocal scalar density as well as a spin-projected momentum distribution. Those are then integrated with the off-shell Wolfenstein amplitudes $A$, $C$, and $M $. The resulting nonlocal potential serves as input to a momentum-space Lippmann-Schwinger equation, whose solutions are summed to obtain the nucleon-nucleus scattering observables. As a result, we calculate elastic scattering observables for $^4$He, $^6$He, $^8$He, $^{12}$C, and $^{16}$O in the energy r egime between 100 and 200~MeV projectile kinetic energy, and compare to available data. We also explore the extension down to about 70 MeV, and study the effect of ignoring the spin of the struck nucleon in the In our calculations we contrast elastic scattering off closed-shell and open-shell nuclei. We find that fo r closed-shell nuclei the approximation of ignoring the spin of the struck target nucleon is excellent. We only see effects of the spin of the struck target nucleon when considering $^6$He and $^8$He, which are nuclei with a $N/Z$ ratio larger than 1.

6 ≤ A ≤ 19↗
DOE OSTI2022

A deep potential model with long-range electrostatic interactions

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces

The recalcitrance of plant cell wall lignocellulosic biomass to deconstruction is a major hurdle to sustainable biofuel/bioproduct economy. A multitude of interactions stabilize lignocellulosic biomass structure. Among these, tight packing of hemicellulose-cellulose is partly responsible for biomass recalcitrance. Here, unrestrained molecular dynamics simulations are employed to understand the influence of the nature and pattern of naturally-occuring acetyl decorations of the xylan backbone on interactions with the (100) hydrophobic cellulose surface. Periodically O2-acetylated xylan (2AcX) assume twofold helical screw conformations that are stabilized by a combination of multiple hydrophobic contacts and hydrogen bonds with the hydrophobic cellulose surface. In contrast, acetylation at the O3 position in xylan obstructs interactions, thereby adopting threefold helical screw conformations that potentially preferably interact with lignin rather than cellulose. Fully acetylated xylan desorbs from the surface implying a minimum number of unsubstituted residues on the xylan backbone is required for interaction with the surface. Here, the substituted residues must form ~ 20% fewer contacts than the unsubstituted residues to sustain stable twofold helical screw xylan conformations on the cellulose surface. Thus, specific roles of macromolecular conformations of cellulose and hemicellulose in influencing the supramolecular interactions and function of plant cell walls have been determined.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A potential probe of Fundamental Interactions using Multi-Modal Cosmic Ray events

The Horizon-T experiment in Tien Shan is based on the idea of measuring the time at which EAS disc passes the observation level with nanosecond accuracy. The detector system consists of ten charged particles registration points located at distances of up to several hundred meters from each other. The points are equipped with detectors based on registration of Cherenkov radiation in glass and registration of scintillation light in polystyrene. The detectors register the arrival times of charged particles at the observation level with a resolution of ~2 ns, as required to study the spatial and temporal characteristics of the EAS and the structure of the multi-modal events specifically. Over the period of the Horizon-T data taking since 2017 to present, a large number of multi-modal events were detected. The data has presented numerous challenges that show the direction towards the further development of the detector system and of the analysis methods and techniques that could be applied to these multi-modal events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Novel Measurement of the Anomalous Muon Spin Precession Frequency in the Muon $g-2$ Experiment at Fermilab

The Muon $g-2$ Experiment operated at Fermi National Accelerator Laboratory (FNAL, or Fermilab) between 2018 and 2023 to produce the world's most precise measurement of the muon's \textit{anomalous magnetic moment}, $a_\mu = \frac{g_\mu - 2}{2}$, which expresses the relative deviation in the muon's $g$-factor from a baseline theoretical expectation that $g_\mu = 2$. In the Standard Model of particle physics, $g_\mu > 2$ and hence $a_\mu > 0$ by a calculable amount that depends on all possible interactions between the muon and all other fundamental particles, including any potentially undiscovered interactions beyond the Standard Model. For this reason, measurements of the electron anomaly $a_e$ and later the muon anomaly $a_\mu$ have helped guide the development of the Standard Model since the inception of quantum field theory, and the measured value of $a_\mu$ provides a valuable constraint for new hypotheses that extend the Standard Model. As of 2006, the leading measurement and Standard Model prediction for $a_\mu$ exhibited tension at the level of about three standard deviations, motivating an improved measurement at Fermilab that could test the tension more precisely. The experiment functions by storing a polarized beam of $\mu^+$ in a uniform magnetic field, which simultaneously induces circular motion and spin precession. As the stored muons undergo the Michel decay $\mu^+ \to e^+ + \nu_e + \bar{\nu}_\mu$, mediated by the parity-violating weak interaction, the rest-frame $e^+$ emission direction is correlated with the parent $\mu^+$ spin orientation. Boosting into the laboratory frame encodes this correlation in the decay $e^+$ energy, which is higher when the emission (i.e. $\mu^+$ spin direction) is aligned with the $\mu^+$ momentum, and lower when opposite. Detectors then count the rate of high-energy decay $e^+$, which modulates at the difference between the $\mu^+$ revolution and spin precession frequencies. This observed frequency, called the \textit{anomalous spin precession frequency} $\omega_a$, is directly proportional to $a_\mu$. The extraction of $\omega_a$ proceeds by fitting the time spectrum of detected $e^+$, which requires precise modeling of the $\omega_a$ oscillation as well as any perturbations from beam dynamics and detector acceptance. Using the $\omega_a$ analysis presented in this work, based on Runs 4 -- 6 of the Muon $g-2$ Experiment at Fermilab, we find that $a_\mu = 0.001\,165\,920\,738(162)$ with a relative uncertainty of 139 parts per billion.

Barrett, Tyler [Cornell U.]↗
DOE OSTI2021

Computational approaches for three-nucleon systems

Highlights: • Pedagogical review on the computational aspects of the three-nucleon system. • Detailed numerical steps for solving the three-body problem. • Three-nucleon binding and scattering for two different separable potentials. • Triton binding with partial-wave projected chiral potentials. We revisit the three-nucleon system with two kinds of nucleon–nucleon interactions: separable potentials and chiral forces, showing the computational aspects in detail. We start with S-wave separable potentials for which there are simplified forms for the Faddeev equations describing the scattering and binding of three nucleons. We then discuss the partial-wave projected case with a chiral potential considering only one channel so that the computational details can be clearly shown.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗
DOE OSTI2021

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not electron removal energies except for the highest occupied orbital. The eigenvalues of the highest occupied molecular orbitals often underestimate the electron removal or ionization energies due to the self-interaction (SI) errors in approximate density functionals. Here, we adapt and implement the density-consistent effective potential method of Kohut, Ryabinkin, and Staroverov (2014) to obtain SI-corrected local effective potentials from the SI-corrected Fermi–Löwdin orbitals and density in the Fermi–Löwdin orbital self-interaction correction scheme. The implementation is used to obtain the density of states (photoelectron spectra) and HOMO–LUMO gaps for a set of molecules and polyacenes. Good agreement with experimental values is obtained compared to a range of SI uncorrected density functional approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Probing scalar non-standard interaction of supernova neutrinos in next-generation neutrino experiments

A new neutrino-matter interaction can potentially affect neutrino propagation through matter. In this work, we explore the impact of a flavor-conserving scalar-mediated non-standard neutrino interaction in the supernova neutrino flux. We observe that the presence of a scalar interaction involving muon and tau neutrinos (parameterized as η μμ and η ττ , respectively) can invert the neutrino mass eigenstate in which three neutrino flavor states are produced inside the supernova core, resulting in a significant modification of the electron neutrino flux from the supernova reaching the Earth. In the context of the DUNE experiment, we estimate the number of supernova neutrino events in the presence of scalar non-standard neutrino interaction η μμ or η ττ and contrast with the case without scalar-mediated non-standard interactions. Our results indicate that such scalar interactions introduce a new degeneracy in the measurement of neutrino mass ordering from supernova neutrinos. We show how the ν̅e event distribution in Hyper-Kamiokande experiment may help resolve the degeneracy between a model with new scalar interactions for normal ordered neutrino masses and the standard model with inverted mass ordering for a galactic supernova.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Neutrino transport in general relativistic neutron star merger simulations

Abstract Numerical simulations of neutron star–neutron star and neutron star–black hole binaries play an important role in our ability to model gravitational-wave and electromagnetic signals powered by these systems. These simulations have to take into account a wide range of physical processes including general relativity, magnetohydrodynamics, and neutrino radiation transport. The latter is particularly important in order to understand the properties of the matter ejected by many mergers, the optical/infrared signals powered by nuclear reactions in the ejecta, and the contribution of that ejecta to astrophysical nucleosynthesis. However, accurate evolutions of the neutrino transport equations that include all relevant physical processes remain beyond our current reach. In this review, I will discuss the current state of neutrino modeling in general relativistic simulations of neutron star mergers and of their post-merger remnants. I will focus on the three main types of algorithms used in simulations so far: leakage, moments, and Monte-Carlo scheme. I will review the advantages and limitations of each scheme, as well as the various neutrino–matter interactions that should be included in simulations. We will see that the quality of the treatment of neutrinos in merger simulations has greatly increased over the last decade, but also that many potentially important interactions remain difficult to take into account in simulations (pair annihilation, oscillations, inelastic scattering).

Foucart, Francois (ORCID:0000000346174738)↗
DOE OSTI2023

Conclusions from 3 years of continuous capture plant operation without exchange of the AMP/PZ-based solvent at Niederaussem – insights into solvent degradation management

A many times heard mantra of solvent degradation management in amine-based post combustion capture is “keep the solvent clean” to minimize solvent consumption. It is assumed that the amine losses would decrease by the removal of metals, degradation products, and reactive trace components which are captured from the flue gas, like NO 2 (as potentially driving components of the amine degradation besides dissolved O 2 ). However, this theoretical hypothesis – based on results from laboratory experiments typically generated with fresh amines – disregards the complexity of the solvent matrix, interaction of potential metal catalysts with degradation products and oxidizing agents, and specific chemical requirements which must be fulfilled before a degradation mechanism can proceed. Degradation of the solvent CESAR1 (aqueous solution of 3.0 molar 2-amino-2-methylpropan-1-ol (AMP) and 1.5 molar piperazine (PZ)) is investigated in a unique long-time test campaign (testing time up to now 40 months; 24/7 operation) without replacement of the solvent inventory at the capture pilot plant at the lignite-fired power plant in Niederaussem. Three solvent management strategies with different effect mechanisms are investigated and evaluated: (a) removal of only anionic compounds and trace elements (within 75 days solvent inventory treated two times) and anionic as well as cationic compounds and trace elements (114 days, inventory treated four times) from the solvent by ion exchange, (b) adsorptive removal of trace elements from the solvent by active carbon in 35% of the operating time, and (c) removal of >80% NO 2 by flue gas pretreatment with thiosulfate/sulfite solution (dosing for 2,000 h). The results of the testing program clearly show that “solvent cleanliness” is not a well-defined parameter and that results from laboratory tests, tests without fully representative industrial flue gasses, and short-term testing of monoethanolamine cannot be generalized for other solvents and industrial application. Furthermore, these results showcase that specific degradation management considering solvent, capture plant and flue gas quality is reasonable. Overshooting efforts for solvent management are contra-productive and produce unnecessary waste streams, efficiency losses and costs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ratchet effects in cyclic pattern formation systems with competing interactions

Ratchet effects can appear for particles interacting with an asymmetric potential under ac driving or for a thermal system in which a substrate is periodically flashed. Here, we show that a different type of collective ratchet effect can arise for a pattern-forming system coupled to an asymmetric substrate when the interaction potential between the particles is periodically oscillated in order to cycle the system through different patterns. We consider particles with competing short-range attraction and long-range repulsion subjected to time-dependent oscillations of the ratio between the attractive and repulsive interaction terms, which causes the system to cycle periodically between crystal and bubble states. In the presence of the substrate, this system exhibits both a positive and a reversed ratchet effect, and we show that there is a maximum in the ratchet efficiency as a function of interaction strength, ac drive frequency, and particle density. In conclusion, our results could be realized for a variety of pattern-forming systems on asymmetric substrates where the pattern type or particle interactions can be oscillated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Specific iron binding to natural sphingomyelin membrane induced by non-specific co-solutes

Sphingomyelin (SPM), a crucial phospholipid in the myelin sheath, plays a vital role in insulating nerve fibers. We hypothesize that iron ions selectively bind to the phosphatidylcholine (PC) template within the SPM membrane under near-physiological conditions, resulting in disruptions to membrane organization. These interactions could potentially contribute to the degradation of the myelin sheath, thereby playing a role in the development of neurodegenerative diseases. We utilized synchrotron-based X-ray spectroscopy and diffraction techniques to study the interaction of iron ions with a bovine spinal-cord SPM monolayer (ML) at the liquid-vapor interface under physiological conditions. The SPM ML serves as a model system, representing localized patches of lipids within a more complex membrane structure. The experiments assessed iron binding to the SPM membrane both in the presence of salts and with additional evaluation of the effects of various ion species on membrane behavior. Grazing incidence X-ray diffraction was employed to analyze the impact of iron binding on the structural integrity of the SPM membrane. Furthermore, our results demonstrate that iron ions in dilute solution selectively bind to the PC template of the SPM membrane exclusively at near-physiological salt concentrations (e.g., NaCl, KCl, KI, or CaCl 2 ) and are pH-dependent. In-significant binding was detected in the absence of these salts or at near-neutral pH with salts. The surface adsorption of iron ions is correlated with salt concentration, reaching saturation at physiological levels. In contrast, multivalent ions such as La 3+ and Ca 2+ do not bind to SPM under similar conditions. Notably, iron binding to the SPM membrane disrupts its in-plane organization, suggesting that these interactions may compromise membrane integrity and contribute to myelin sheath damage associated with neurological disorders.

59 BASIC BIOLOGICAL SCIENCES↗