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At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Room‐Temperature Formate Ester Transfer Hydrogenation Enables an Electrochemical/Thermal Organometallic Cascade for Methanol Synthesis from CO 2

Abstract The reduction of CO 2 to synthetic fuels is a valuable strategy for energy storage. However, the formation of energy‐dense liquid fuels such as methanol remains rare, particularly under low‐temperature and low‐pressure conditions that can be coupled to renewable electricity sources via electrochemistry. Here, a multicatalyst system pairing an electrocatalyst with a thermal organometallic catalyst is introduced, which enables the reduction of CO 2 to methanol at ambient temperature and pressure. The cascade methanol synthesis proceeds via CO 2 reduction to formate by electrocatalyst [Cp*Ir(bpy)Cl] + (Cp*=pentamethylcyclopentadienyl, bpy=2,2′‐bipyridine), Fischer esterification of formate to isopropyl formate catalyzed by trifluoromethanesulfonic acid (HOTf), and thermal transfer hydrogenation of isopropyl formate to methanol facilitated by the organometallic catalyst (H‐PNP)Ir(H) 3 (H‐PNP=HN(C 2 H 4 P i Pr 2 ) 2 ). The isopropanol solvent plays several crucial roles: activating formate ion as isopropyl formate, donating hydrogen for the reduction of formate ester to methanol via transfer hydrogenation, and lowering the barrier for transfer hydrogenation through hydrogen bonding interactions. In addition to reporting a method for room‐temperature reduction of challenging ester substrates, this work provides a prototype for pairing electrochemical and thermal organometallic reactions that will guide the design and development of multicatalyst cascades.

Fernández, Sergio [Department of Chemistry Univers↗

DOE OSTI2025

Long-lived vectors from electromagnetic cascades at SHiP

We simulate dark-vector, V, production from electromagnetic cascades at the recently approved SHiP experiment. The cascades (initiated by photons from π$^{0}$ → γγ) can lead to 3–4 orders of magnitude increase of the event rate relative to using primary production alone. We provide new SHiP sensitivity projections for dark photons and electrophilic gauge bosons, which are significantly improved compared to previous literature. The main gain in sensitivity occurs for long-lived dark vectors with masses below ~ 50 − 300 MeV. The dominant production mode in this parameter space is low-energy annihilation e$^{+}$e$^{−}$ → V (γ). This motivates a detailed study of backgrounds and efficiencies in the SHiP experiment for sub-GeV signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Cascading from $\mathscr{N}$ = 2 supersymmetric Yang–Mills theory to confinement and chiral symmetry breaking in adjoint QCD

We argue that adjoint QCD in 3 + 1 dimensions, with any SU(N) gauge group and two Weyl fermion flavors (i.e. one adjoint Dirac fermion), confines and spontaneously breaks its chiral symmetries via the condensation of a fermion bilinear. We flow to this theory from pure $\mathscr{N}$ = 2 SUSY Yang–Mills theory with the same gauge group, by giving a SUSY-breaking mass M to the scalars in the $\mathscr{N}$ = 2 vector multiplet. This flow can be analyzed rigorously at small M, where it leads to a deconfined vacuum at the origin of the $\mathscr{N}$ = 2 Coulomb branch. The analysis can be extended to all M using an Abelian dual description that arises from the N multi-monopole points of the $\mathscr{N}$ = 2 theory. At each such point, there are N −1 hypermultiplet Higgs fields h$^{i=1,2}_m$, which are SU(2) R doublets. We provide a detailed study of the phase diagram as a function of M, by analyzing the semi-classical phases of the dual using a combination of analytic and numerical techniques. The result is a cascade of first-order phase transitions, along which the Higgs fields h i m successively turn on, and which interpolates between the Coulomb branch at small M, where all h$^{i}_m$ = 0, and a maximal Higgs branch, where all h$^{i}_m$ ≠ 0, at sufficiently large M. We show that this maximal Higgs branch precisely matches the confining and chiral symmetry breaking phase of two-flavor adjoint QCD, including its broken and unbroken symmetries, its massless spectrum, and the expected large-N scaling of various observables. The spontaneous breaking pattern SU(2) R → U(1) R , consistent with the Vafa–Witten theorem, is ensured by an intricate alignment mechanism for the h$^{i}_m$ in the dual, and leads to a CP 1 sigma model of increasing radius along the cascade.

D’Hoker, Eric [Univ. of California, Los Angeles, C↗

DOE OSTI2024

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the X-ray damage effects observed in X-ray scattering measurements of biological and chemical materials, as well as in medical applications involving Auger electron-emitting radionuclides. Traditionally, these processes are modeled using simulations that describe the electronic structure at an atomic level, thereby omitting molecular bonding effects. This work addresses the gap by introducing a novel approach that couples Auger–Meitner decay to nuclear dynamics across multiple decay steps, by developing a decay spawning dynamics algorithm and applying it to potential energy surfaces characterized with ab initio molecular dynamics simulations. We showcase the approach on a model decay cascade following K-shell ionization of IBr and subsequent Kβ fluorescence decay. We examine two competing channels that undergo two decay steps, resulting in ion pairs with a total 3+ charge state. This approach provides a continuous description of the electron transfer dynamics occurring during the multistep decay cascade and molecular fragmentation, revealing the combined inner-shell decay and charge transfer time scale to be approximately 75 fs. In conclusion, our computed kinetic energies of ion fragments show good agreement with experimental data.

Ab initio molecular dynamics↗

DOE OSTI2024

Cascade CO 2 Insertion in Carbanion Ionic Liquids Driven by Structure Rearrangement

The CO 2 chemisorption in state-of-the-art sorbents based on oxide/hydroxide/amine moieties is driven by strong chemical bonding formation in the carbonate/bicarbonate/carbamate products, which in turn leads to high energy input in sorbent regeneration. In addition, the CO 2 uptake capacity was limited by the active sites’ utilization efficiency, with each active site incorporating one CO 2 molecule or less. In this work, a new concept and generation of sorbent was developed to achieve cascade insertion of multiple CO 2 molecules by leveraging structure rearrangement as the driving force, leading to in situ generation of extra CO 2 -binding sites and significantly reduced energy input for CO 2 release. The designed ionic liquids (ILs) containing carbanions with conjugated and asymmetric structure, deprotonated (methylsulfonyl)acetonitrile ([MSA]) anion, allowed the cascade insertion of two CO 2 molecules via consecutive C–C and O–C bond formations. The proton transfer and structure rearrangement of the carboxylic acid intermediates played critical roles in stabilizing the first integrated CO 2 and generating extra electron-rich oxygen sites for the insertion of the second CO 2 . The structure variation and reaction pathway were confirmed by operando spectroscopy, magnetic resonance spectroscopy (NMR), mass spectroscopy, and computational chemistry. The energy input in sorbent regeneration could be further reduced by harnessing the phase-changing behavior of the carbanion salts in ether solutions upon reacting with CO 2 , avoiding the energy consumption in heating the solvent. In conclusion, the fundamental insights obtained herein provide a promising approach to greatly improve the CO 2 sorption performance via sophisticated molecular-scale structural engineering of the sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Atomic-scale visualization of a cascade of magnetic orders in the layered antiferromagnet GdTe3

Abstract GdTe 3 is a layered antiferromagnet which has attracted attention due to its exceptionally high mobility, distinctive unidirectional incommensurate charge density wave (CDW), superconductivity under pressure, and a cascade of magnetic transitions between 7 and 12 K, with as yet unknown order parameters. Here, we use spin-polarized scanning tunneling microscopy to directly image the charge and magnetic orders in GdTe 3 . Below 7 K, we find a striped antiferromagnetic phase with twice the periodicity of the Gd lattice and perpendicular to the CDW. As we heat the sample, we discover a spin density wave with the same periodicity as the CDW between 7 and 12 K; the viability of this phase is supported by our Landau free energy model. Our work reveals the order parameters of the magnetic phases in GdTe 3 and shows how the interplay between charge and spin can generate a cascade of magnetic orders.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗

DOE OSTI2025

Spatiotemporal Energy Cascade in Three-Dimensional Magnetohydrodynamic Turbulence

We present a new scale decomposition method to investigate turbulence in wavenumber-frequency space. Using 3D magnetohydrodynamic turbulence simulations, we show that magnetic fluctuations with time scales longer than the nonlinear time exhibit an inverse cascade toward even smaller frequencies. Low frequency magnetic fluctuations support turbulence, acting as an energy reservoir that is converted into plasma kinetic energy, the latter cascading toward large wavenumbers and frequencies, where it is dissipated. Our results shed new light on the spatiotemporal properties of turbulence, potentially explaining the origin and role of low frequency turbulent fluctuations in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Efficient Simulation of Cascading Outages Using an Energy Function-Embedded Quasi-Steady-State Model

Here, this paper proposed an energy function-embedded quasi-steady-state model for efficient simulation of cascading outages on a power grid while addressing transient stability concerns. Compared to quasi-steady-state models, the proposed model incorporates short-term dynamic simulation and an energy function method to efficiently evaluate the transient stability of a power grid together with outage propagation without transient stability simulation. Cascading outage simulation using the proposed model conducts three steps for each disturbance such as a line outage. First, it performs time-domain simulation for a short term to obtain a post-disturbance trajectory. Second, along the trajectory, the system state with the local maximum potential energy is found and used as the initial point to search for a relevant unstable equilibrium by Newton's method. Third, the transient energy margin is estimated based on this unstable equilibrium to predict an out-of-step condition with generators. The proposed energy function-embedded quasi-steady-state model is tested in terms of its accuracy and time performance on an NPCC 140-bus power system and compared to a quasi-steady-state model embedding transient stability simulation.

Guo, Zhenping [Univ. of Tennessee, Knoxville, TN (↗

DOE OSTI2024

Simultaneous measurement of temperature and strain by cascaded fiber Bragg grating-silicon Fabry-Perot interferometer sensor

We report a fiber-optic sensor configuration with a cascaded fiber Bragg grating (FBG) and a silicon Fabry-Perot interferometer (FPI) for simultaneous measurement of temperature and strain. The sensor is composed of a 5 mm FBG on a single mode fiber and a 100μm thick silicon FPI attached to the tip of the optical fiber. The FBG is surface mounted on the host structure, and the FPI tip is suspended. Due to the stress-free, cantilever configuration, the silicon FPI is insensitive to strain, but sensitive to temperature with a sensitivity much higher than the FBG due to the large thermo-optic coefficient of silicon. The sensor is tested from room temperature to 100°C with varying strain up to ∼150με. The silicon FPI provides high temperature sensitivity of 89 pm/°C unaffected by strain. Since the FBG is attached to the host structure, it is affected by both thermal and mechanical strain; the sensitivity of these was experimentally obtained 32 pm/°C and 1.09 pm / με, respectively. Interrogated with a broadband light source and a high-speed spectrometer, the sensor shows temperature and strain resolutions of 1.9 × 10 −3 °C and 0.042 με, respectively. Here, due to the small size, enhanced sensitivity, and high resolution, this cascaded FBG-FPI sensor can be used in applications where accurate measurement of temperature and strain is required.

42 ENGINEERING↗

DOE OSTI2025

Multi-mode THz quantum-cascade VECSELs based on disordered metasurfaces

Quantum-cascade vertical-external-cavity surface-emitting-lasers (VECSELs) based on disordered amplifying metasurfaces are demonstrated and explored as potential broadband, multi-mode THz sources. The disorder is introduced along one spatial axis of the metasurface by pseudo-randomly varying the width of its resonant ridge antennas. Compared to a quantum-cascade (QC) VECSEL based on a uniform metasurface, the disordered structure supports much more localized transverse modes with reduced spatial overlap within the QC gain material. This localization is hypothesized to facilitate the spatial hole burning of the gain material and, therefore, enable multi-mode lasing, particularly for short cavities on the order of a few wavelengths. Several devices have been fabricated and shown to differ from uniform QC-VECSELs in a few key ways, possessing highly nonlinear light-current characteristics, angle-dependent emission spectra and broadband multi-mode lasing. At most, 17 modes are simultaneously observed, spanning 680 GHz. The number of VECSEL modes is shown to have an inverse relationship with the cavity length, which is attributed to increased diffractive losses in the open plano-plano cavity. As the cavity length is tuned, the device emits over a quasi-continuous band from 3.15 to 3.97 THz or up to 4.24 THz with a longitudinal mode hop.

Morag, Eilam [Univ. of California, Los Angeles, CA↗

DOE OSTI2025

Bi-stability and period-doubling cascade of frequency combs in exceptional-point lasers

Abstract Recent studies have demonstrated that a laser can self-generate frequency combs when tuned near an exceptional point (EP), where two cavity modes coalesce. These EP combs induce periodic modulation of the population inversion in the gain medium, and their repetition rate is independent of the laser cavity’s free spectral range. In this work, we perform a stability analysis that reveals two notable properties of EP combs, bi-stability and a period-doubling cascade. The period-doubling cascade enables halving of the repetition rate while maintaining the comb’s total bandwidth, presenting opportunities for the design of highly compact frequency comb generators.

exceptional points↗

DOE OSTI2024

All-sky Search for Transient Astrophysical Neutrino Emission with 10 Years of IceCube Cascade Events

Abstract Neutrino flares in the sky are searched for in data collected by IceCube between 2011 and 2021 May. This data set contains cascade-like events originating from charged-current electron neutrino and tau neutrino interactions and all-flavor neutral-current interactions. IceCube’s previous all-sky searches for neutrino flares used data sets consisting of track-like events originating from charged-current muon neutrino interactions. The cascade data set is statistically independent of the track data sets, and while inferior in angular resolution, the low-background nature makes it competitive and complementary to previous searches. No statistically significant flare of neutrino emission was observed in an all-sky scan. Upper limits are calculated on neutrino flares of varying duration from 1 hr to 100 days. Furthermore, constraints on the contribution of these flares to the diffuse astrophysical neutrino flux are presented, showing that multiple unresolved transient sources may contribute to the diffuse astrophysical neutrino flux.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Pair Cascades in Magnetar Magnetospheres

Resonant inverse Compton scattering (RICS) of soft thermal photons by relativistic particles on closed magnetic field loops has been proposed to explain the hard emission observed up to and beyond 200 keV from magnetars. If particles injected at the base of the loops have Lorentz factors ≳10 2 , the RICS spectra will be attenuated by both one-photon pair production and photon splitting in the ultrastrong magnetar fields, producing additional spectral components from pair synchrotron radiation and split photons that produce further generations of pairs and split photons. We investigate such cascades initiated by the primary injected electrons through a Monte Carlo simulation, and study the cascade spectra and pair distributions. For most observer angles, the pair synchrotron and split-photon spectra dominate the RICS primary spectra and produce complex polarization signals. In particular, the synchrotron spectra are highly polarized with degree 40%–80%, are softer than the RICS spectra, and may account for the high polarization of some magnetar spectra observed by the Imaging X-ray Polarimetry Explorer above 3 keV.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Optimal Membrane Cascade Design for Critical Mineral Recovery Through Logic-based Superstructure Optimization

Critical minerals and rare earth elements play an important role in our climate change initiatives, particularly in applications related with energy storage. Here, we use discrete optimization approaches to design a process for the recovery of Lithium and Cobalt from battery recycling, through membrane separation. Our contribution involves proposing a Generalized Disjunctive Programming (GDP) model for the optimal design of a multistage diafiltration cascade for Li-Co separation. By solving the resulting nonconvex mixed-integer nonlinear program model to global optimality, we investigated scalability and solution quality variations with changes in the number of stages and elements per stage. Results demonstrate the computational tractability of the nonlinear GDP formulation for design of membrane separation processes while opening the door for decom-position strategies for multicomponent separation cascades. Future work aims to extend the GDP formulation to account for stage installation and explore various decomposition techniques to enhance solution efficiency.

Ovalle, Daniel↗

NASA NTRS1969

A cascade theory of turbulence

Cascade theory of turbulence, applying cascade decomposition resulting from Navier-Stokes application to hydrodynamic turbulence to Riemann equation for atmospheric and plasma turbulence

Tchen, C. M.↗

NASA NTRS1971

Nuclear electromagnetic cascades from alpha particles incident on an iron absorber

Mean values and fluctuations of the nuclear-electromagnetic cascade development resulting from alpha particles incident on an iron absorber was determined for the primary energy range 10 to 300 GeV/nucleon. This has been accomplished by using a three-dimensional Monte Carlo simulation of the cascade process. The model used was first adjusted until it gave predictions for a small ionization spectrometer which agreed with measurements obtained by exposing the same spectrometer to 10, 20.5, and 28 GeV/c protons at an accelerator. The calcuations were then modified to apply to high energy alpha particles. The results show that measurements of the energies of alpha particles incident on an iron spectrometer with six interaction lengths total depth can be made with accuracies ranging from approximately 5% at 300 GeV/nucleon to approximately 16% at 10 GeV/nucleon.

Jones, W. V.↗

NASA NTRS1972

Monte Carlo calculations of high energy nucleon meson cascades and applications to galactic cosmic ray transport

Results obtained using a recently developed calculational method for determining the nucleon-meson cascade induced in thick materials by high-energy nucleons and charged pions are presented. The calculational method uses the intranuclear-cascade-evaporation model to treat nonelastic collisions by particles with energies approximately or smaller than GeV and an extrapolation model at higher energies. The following configurations are considered: (1) 19.2-GeV/c protons incident on iron; (2) 30.3-GeV/c protons incident on iron; (3) solar and galactic protons incident on the moon, and (4) galactic protons incident on tissue. For the first three configurations, experimental results are available and comparisons between the experimental and calculated results are given.

Armstrong, T. W.↗