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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Annealing-Driven Phase Control Enables Plasmonic Tunability in Alloy Nanoparticles

A critical aspect of designing and realizing useful solid state materials is controlling phase and structure to tailor physical properties. While common for semiconductor and quantum materials, plasmonic materials have inhabited a narrow phase space typically comprising one or two elements, e.g., face-centered cubic metals. While this simplicity has enabled robust use and understanding of Au and Ag nanoparticles, it has also limited the design and manipulation of solid state properties. Here, we show that by tuning the phase and elemental composition of binary Au−Sn nanoparticles, the steady-state absorbance and ultrafast thermalization properties of plasmonic nanoparticles can be controlled. Solid state characterization suggests this is due to the dealloying of Sn and destabilization of the AuSn phase, leading to higher quality Au 5 Sn intermetallic phases alongside Au. Consequently, this work shows that phase control can profoundly influence the properties of plasmonic nanoparticles, providing important tunability for applications in catalysis, photothermal heating, and sensing.

Gold↗
DOE OSTI2025

Efficient sampling of free energy landscapes with functions in Sobolev spaces

Molecular simulations of biological and physical phenomena generally involve sampling complicated, rough energy landscapes characterized by multiple local minima. In this work, we introduce a new family of methods for advanced sampling that draw inspiration from functional representations used in machine learning and approximation theory. As shown here, such representations are particularly well suited for learning free energies using artificial neural networks. As a system evolves through phase space, the proposed methods gradually build a model for the free energy as a function of one or more collective variables, from both the frequency of visits to distinct states and generalized force estimates corresponding to such states. Implementation of the methods is relatively simple and, more importantly, for the representative examples considered in this work, they provide computational efficiency gains of up to several orders of magnitude over other widely used simulation techniques.

Approximation theory↗
DOE OSTI2025

Velocity-space signatures of shock-drift acceleration at quasi-perpendicular collisionless shocks

The shock-drift acceleration of ions at quasi-perpendicular shocks is a well-known kinetic mechanism for the acceleration of a small fraction of incoming ions to high energy. Here, we use a suite of sixteen hybrid simulations of quasi-perpendicular collisionless shocks over the range of Alfvén Mach number 4.3 ≤ M A ≤ 15.8 (corresponding to a range of fast magnetosonic Mach numbers 2.6 ≤ M f ≤ 9.4) and shock-normal angle 45°≤ θ Bn ≤ 90° to identify the velocity-space signature of shock-drift acceleration using the field-particle correlation technique. We show that the features of the ion velocity distribution in the shock foot and ramp regions can be clearly interpreted by analysis of the single-particle trajectory of a reflected ion through the full 3D-3V phase space. The characteristic features of the velocity-space signature of shock-drift acceleration remain qualitatively robust over the full parameter range of our simulations, providing a potential means for its identification using single-point spacecraft measurements. At higher Alfvén Mach numbers M A ≳8 (M f ≳5), kinetic instabilities generate fluctuations of the electromagnetic fields within the shock transition region, leading to fluctuations in and smearing out of the resulting velocity-space signatures, but the signature remains generally robust and identifiable. The results on the shock-drift acceleration of ions presented here represent a novel means to determine more completely the partitioning of upstream bulk flow kinetic energy into plasma heating, particle acceleration, and electromagnetic fields in collisionless shocks.

Howes, Gregory G. [Univ. of Iowa, Iowa City, IA (U↗
DOE OSTI2024

Model-independent determination of the strong-phase difference between D 0 and D ¯ 0 → π + π − π + π − decays

Measurements of the strong-phase difference between D 0 and D ¯ 0 → π + π − π + π − are performed in bins of phase space. The study exploits a sample of quantum-correlated D D ¯ mesons collected by the BESIII experiment in e + e − collisions at a center-of-mass energy of 3.773 GeV, corresponding to an integrated luminosity of 2.93 fb − 1 . Here, D denotes a neutral charm meson in a superposition of flavor eigenstates. The reported results are valuable for measurements of the C P -violating phase γ (also denoted ϕ 3 ) in B ± → D K ± , D → π + π − π + π − decays, and the binning schemes are designed to provide good statistical sensitivity to this parameter. The expected uncertainty on γ arising from the precision of the strong-phase measurements, when applied to very large samples of B -meson decays, is around 1.5° or 2°, depending on the binning scheme. The binned strong-phase parameters are combined to give a value of F + 4 π = 0.746 ± 0.010 ± 0.004 for the C P -even fraction of D 0 → π + π − π + π − decays, which is around 30% more precise than the previous best measurement of this quantity. Published by the American Physical Society 2024

Ablikim, M.↗
DOE OSTI2025

Spontaneous magnon decays from nonrelativistic time-reversal symmetry breaking in altermagnets

Quasiparticles are central to condensed matter physics, but their stability can be undermined by quantum many-body interactions. Magnons, i.e., quasiparticles in quantum magnets, are particularly intriguing because their properties are governed by both real and spin space. While crystal symmetries may be low, spin interactions often remain approximately isotropic, limiting spontaneous magnon decay. Textbook wisdom holds that collinear Heisenberg magnets follow a dichotomy: ferromagnets host stable magnons, while antiferromagnetic magnons may decay depending on dispersion curvature. Up to now, relativistic spin-orbit coupling and noncollinear order that connect spin space to real space were shown to introduce more complex magnon instability mechanisms. Here, we show that even in nonrelativistic isotropic collinear systems, this conventional dichotomy is disrupted in altermagnets. Altermagnets, a newly identified class of collinear magnets, exhibit compensated spin order with nonrelativistic time-reversal symmetry breaking and even-parity band splitting. Using kinematic analysis, nonlinear spin-wave theory, and quantum simulations, we reveal that even weak band splitting opens a decay phase space, driving quasiparticle breakdown. Additionally, 𝑑-wave altermagnets form a rare “island of stability” at the Brillouin-zone center. Furthermore, our findings establish a quasiparticle stability trichotomy in collinear Heisenberg magnets and position altermagnets as a promising platform for unconventional spin dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

MCCCS-MN

The MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software is developed by the Siepmann research group at the University of Minnesota. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal (including constant stress for solids), grand-canonical, semi-grand, and Gibbs (NVT, NPT, and more than two simulation boxes) ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. MCCCS-MN employs a molecular representation of the system where force fields contain bonded and non-bonded terms. Funding for the development of MCCCS-MN through grants from the National Science Foundation (simulation of fluid phase equilibria and chromatography) and the Department of Energy (simulation of adsorption equilibria) is gratefully acknowledged.

Siepmann, J.Ilja [University of Minnesota - Twin C↗
DOE OSTI2025

Renormalized classical theory of quantum magnets

Here, we derive a renormalized classical spin (RCS) theory for 𝑆 >1/2 quantum magnets by constraining a generalized classical theory that includes all multipolar fluctuations to a reduced CP 1 phase space of dipolar SU(2) coherent states. When the spin Hamiltonian $\hat{ℋ}$(𝑆) is linear in the spin operators $\hat{𝑺}$ 𝑗 for each lattice site 𝑗, the RCS Hamiltonian $\tilde{ℋ}$ cl coincides with the usual classical model ℋ cl = lim 𝑆→∞⁡ $\hat{ℋ}$(𝑆). In the presence of nonlinear terms, however, the RCS theory is more accurate than ℋ cl . For the many materials modeled by spin Hamiltonians with (nonlinear) single-ion anisotropy terms, the use of the RCS theory is essential to accurately model phase diagrams and to extract the correct Hamiltonian parameters from neutron-scattering data.

magnetic anisotropy↗
DOE OSTI2026

Chromaticity compensation of a ghost collider

The GHOST collider final focus system is a pure quadrupole-drift beamline targeting ¿* = 2 mm at four serial interaction points, with peak ¿-functions reaching ~65 km in the final triplet. Beam tracking simulations reveal that a nominal bunch develops a pronounced C-shape in longitu- dinal phase space at IP1, with ¿¿ growing from 0.15 mm to ~2.3 mm — a factor of ~15× increase that directly re- duces luminosity. The mechanism is identified as chromat- ically amplified betatron path length: off-momentum par- ticles acquire enlarged betatron amplitudes in the high-¿ final triplet, generating excess path length via the geometric ¿¿ = - 1/2 ¿ (¿'2 + ¿'2) ¿¿ integral. Within the monoenergetic Balandin framework, ¿2¿2 with ¿ = - 1/2 ¿ ¿ ¿¿ dominates ¿2¿2 by over four million times; the full beam ¿¿ is a fur- ther factor of ~27 larger, driven by ¿¿ -induced chromatic amplitude growth. Phase-advance scans confirm that ¿¿ is insensitive to the apochromatic (¿ ˜ 0) condition. When combined with the geometric hourglass effect, this distor- tion poses a challenge to maximizing luminosity within the current lattice design.

Gamage, B. [Thomas Jefferson National Accelerator ↗
DOE OSTI2025

Generalized entropy of gravitational fluctuations

The corrections to holographic entanglement entropy from bulk quantum fields in a classical gravitational background are now well understood. They lead, in particular, to unitary Page curves for evaporating black holes. However, the correct treatment of quantum fluctuations of the metric, including graviton excitations, is a longstanding problem. We provide a gauge-invariant prescription for the generalized entropy of gravitons in anti-de Sitter space in terms of areas and bulk entanglement entropy, generalizing the quantum extremal surface prescription to accommodate fluctuations in the semiclassical spacetime geometry. This task requires a careful treatment of the area operator on the graviton Hilbert space and the definition of a “quantum extremal gauge” in which the extremal surface is unperturbed. It also requires us to determine the correct vacuum modular Hamiltonian for the graviton field, which we fix by requiring that it doesn’t contain a boundary term in extremal gauge. We check our prescription with an explicit computation of the vacuum-subtracted generalized entropy of states containing a graviton in an AdS-Rindler background. Our results exactly match vacuum-subtracted von Neumann entropies for stress-tensor excited states in holographic conformal field theory with d > 2 dimensions. We also use covariant phase space techniques to give a partial proof of our prescription when the entanglement wedge for the background spacetime has a bifurcate Killing horizon. Along the way, we identify a class of perturbative graviton states that have parametrically larger generalized entropy, in the small G N expansion, than any low-energy excitations of an ordinary quantum field.

1/N expansion↗
DOE OSTI2025

Dynamic compression effects of H 2 ⁡O in a dynamic diamond anvil cell: Origin of metastable ice VII and its crystal growth kinetics

We report on the structural verification of metastable ice VII solidifying in the phase space of ice VI at 1.80 GPa at room temperature. Using time-resolved (TR) x-ray diffraction and TR ruby luminescence paired with high-speed microphotography utilizing a dynamic diamond anvil cell, an initial compression rate range from 0.12 to 95.84 GPa/s was explored. The solidification pressure of metastable ice VII has a potential sigmoidal dependence upon compression rate with a turnover compression rate of ∼80 GPa/s. The preferred crystallization of ice VII in the stability field of ice VI is due to the increased nucleation rate of ice VII over ice VI at 1.77 GPa that is driven by the surface energy difference between the liquid and solid phases along with the change in Gibbs free energy of solidification. The dynamic pressure-volume–compression behaviors of ice phases (VI and VII) show a lattice stiffening in both phases, especially during the compression loading. It is also found that the compression rate greatly affects the solid-solid phase transition between ice VI and VII but does not affect the liquid-solid transition between water and ice VI as much. Lastly, a third phase transition was found to occur after metastable ice VII transforms into high-density amorphous (HDA) ice, which could be a disordered hydrogen-bonded network configuration of ice VII forming out of HDA ice facilitated by the decoupling of the oxygen movement and reorientation of the H 2⁡ O molecule. These results demonstrate the complexity of a seemingly simple molecule H 2⁡ O, how it can readily change its static properties with the modification of (de)compression rate, and highlight the need to use multiple TR structural and spectroscopic probes at higher time resolutions to realize the most comprehensive understanding.

Chemical bonding↗
DOE OSTI2025

Leveraging intermediate resonances to probe CP violation at colliders

We explore the phenomenological impact of interference in tree-level contributions to three-body final states in $2\rightarrow 3$ scattering processes. This work introduces a novel search strategy leveraging asymmetries to enable sensitivity to CP-violating effects in less well-explored regions of phase space. Analytically, we demonstrate the effectiveness of this observable in probing interference between Standard Model charged-current decays and effective left-handed vector interactions, illustrated in a toy model featuring a scalar leptoquark, $S_1 \sim (3, 1, -\,1/3)$. Numerically, we apply this framework to studying the process $pp\rightarrow b \tau \nu $; unlike traditional high-$p_T$ searches or “bump hunts”, this approach utilizes an intermediate energy regime – where new physics is neither light enough to be produced on shell or heavy enough to justify an effective field theory treatment. A proof-of-principle analysis at parton level demonstrates a percent-level asymmetry, with sensitivity also to BSM weak-CP phase. While the specific phase sensitivity is diminished at particle level due to showering and detector effects, a machine learning classifier can recover sensitively to the presence of SM-BSM interference, significantly outperforming standard analysis methods. Notably discrimination between BSM signal and SM background could be achieved at the 2$\sigma $ level for the current LHC dataset and 8$\sigma $ at the High-Luminosity LHC. Moreover, this asymmetry observable as defined can also be more broadly applied to other searches for CP-violation in $2\rightarrow 3$ processes in present and future collider environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A systematic exploration of the hydrolysis products of the uranium trioxide polymorphs and their optical vibrational spectra

Study of the uranium trioxide (UO 3 )-water system is complex with inconclusive results and limited details in the literature. The UO 3 system is home to at least seven structural polymorphs and an amorphous phase. The proposed hydrolysis products of UO 3 are just as numerous, yet investigations of these alteration products are sporadic and generally antiquated, thus requiring systematic investigations. Recent developments in the understanding of UO 3 phase space, aided by improvements in analytical and computational techniques, necessitate more modern investigations into the uranyl hydroxide family and their naturally occurring mineral counterparts. We present findings from a systematic investigation of the products formed via hydrothermal reactions of common UO 3 polymorphs and discuss how the equatorial coordination of the uranyl/uranyl-like ions within the UO 3 precursors leads to differences in the optical vibrational spectra of the resulting hydrolysis products. The hypo-stochiometric nature of α-UO 2 (OH) 2 allows for the formation of multiple unique uranyl sites and a distortion of the unit cell to a lower symmetry. This study provides, for the first time, an analysis of β-UO 2 (OH) 2 using modern techniques and instrumentation (Raman/infrared spectroscopy and powder x-ray diffraction) and lays a foundation for future time-dependent investigations into the structural dependence of the hydrolysis kinetics of the UO 3 phases. In conclusion, given the prevalence of UO 3 at both ends of the nuclear fuel cycle, an understanding of its behavior with water has applications ranging from nuclear forensics to waste management and environmental transport.

Uranium trioxide↗
DOE OSTI2026

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca 2+ and Mg 2+ . We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of phase space spanning solvent-shared to contact ion pairs. Second-order Møller–Plesset perturbation theory (MP2) corrections are subsequently applied in an embedding framework (EMB) to refine the electronic structure of stationary states and associated reaction barriers along the free-energy profiles while retaining the extended solvent effects at the density functional theory (DFT) level. Ca 2+ –HCO 3 − was previously hypothesized to exist in a solvent-shared ion pair (SSHIP) by DFT studies with an endergonic contact ion pair (CIP) formation; however, our EMB-MP2 refinement of the DFT ion-pairing pathways reveals that Ca 2+ and HCO 3 − form a virtually barrier-free CIP in alkaline solutions, with even more energetic ease than the widely studied Ca–CO 3 ion pair. We find qualitative agreement between DFT and EMB-MP2 for Mg 2+ —unlike Ca 2+ , Mg 2+ refuses to shed its strong hydration shell, thereby preferring a SSHIP state with a significant activation barrier to crossover to the CIP forms—a trait reminiscent of ion pairing in Mg–CO 3 and closely related to the kinetic limitations underlying the famous subject of the dolomite problem. Our study highlights the importance of improved electronic structure descriptions of liquids, modeled as a condensed phase of matter lacking in long-range crystalline order. It also strongly suggests that Ca 2+ –HCO 3 − CIPs are likely precursors involved in prenucleation of CaCO 3 mineral formation in seawater.

Sharma, Vidushi [Princeton Plasma Physics Laborato↗
DOE OSTI2024

Shock compression of crystalline TeO 2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

The shock response of fully-dense and porous crystalline tellurium dioxide (TeO 2 ⁠) to the high-pressure and high-temperature fluid regime was investigated within the framework of density functional theory with Mermin’s generalization to finite temperatures. The principal and porous shock Hugoniot curves were predicted from canonical ab initio molecular dynamics (AIMD) simulations, with the phase space sampled along isotherms up to 80 000 K, for densities ranging from ρ = 3 to 17 g/cm 3 . The polymorphs investigated are α-TeO 2 paratellurite (⁠P4 1 2 1 2), TeO 2 cotunnite (⁠Pnma⁠), and TeO 2 post-cotunnite (⁠P2 1 /m⁠). Based on the discontinuity found in the calculated U s – u p slope of TeO 2 post-cotunnite at a shock velocity of U s ≃ 8.35km/s and a particle velocity of u p ≃ 3.64 km/s, the shock melting temperature and pressure are predicted to be ≃ 6500 K and ≃ 170 GPa. Results from the AIMD simulations are in line with the static compression data of TeO 2 paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α- TeO 2 for pressures up to 85 GPa, obtained using the inclined-mirror method and the velocity interferometer system for any reflector combined with powder gun and two-stage light-gas gun.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems

This study investigates the facile hydride synthesis method guided by theoretical predictions to explore the K–T–Bi (T = Zn, Cd) phase spaces. Using an adaptive genetic algorithm (AGA) and density functional theory (DFT), candidate compositions are identified for experimental validation via a facile hydrides route, permitting experimental screening of K–Zn–Bi and “empty” K–Cd–Bi systems. The previously reported KZnBi and KZn 2 Bi 2 are synthesized alongside newly discovered KCdBi and KCd 2 Bi 2 . While the AGA and DFT predict the stability of these compounds, structural predictions align with the experiment only for KZnBi and KZn 2 Bi 2 . Single-crystal X-ray structure refinements confirm that KZnBi and KZn 2 Bi 2 adopt the hexagonal ZrBeSi- and tetragonal ThCr 2 Si 2 -structure types, respectively. KCdBi has tetragonal PbClF-structure type and KCd 2 Bi 2 belongs to the ThCr 2 Si 2 -structure type. A trend based on the ratio of the metal ionic radii allows to rationalize variation in the structure types within the ATBi family (A = Li–Cs), correctly identifying KCdBi as isostructural to NaZnBi. Thermal stability studied by high-temperature powder X-ray diffraction reveals that Zn-containing compounds melt at higher temperatures (821 K for KZn 2 Bi 2 ) than Cd-containing KCd 2 Bi 2 (635 K). This study highlights the efficacy of combining rapid synthesis techniques with predictive modeling, though structural predictions show some limitations in accuracy.

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

A two-loop four-point form factor at function level

Recently, the maximally-helicity-violating four-point form factor for the chiral stress-energy tensor in planar $\mathcal{N}$ = 4 super Yang-Mills was computed to three loops at the level of the symbol associated with multiple polylogarithms. It exhibits antipodal self-duality, or invariance under the combined action of a kinematic map and reversing the ordering of letters in the symbol. Here we lift the two-loop form factor from symbol level to function level. We provide an iterated representation of the function’s derivatives (coproducts). In order to do so, we find a three-parameter limit of the five-parameter phase space where the symbol’s letters are all rational. We also use function-level information about dihedral symmetries and the soft, collinear, and factorization limits, as well as limits governed by the form-factor operator product expansion (FFOPE). We provide plots of the remainder function on several kinematic slices, and show that the result is compatible with the FFOPE data. We further verify that antipodal self-duality is valid at two loops beyond the level of the symbol.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Measurements of the inclusive W and Z boson production cross sections and their ratios in proton-proton collisions at $\sqrt{s}=13.6$ TeV

Measurements are presented of the W and Z boson production cross sections in proton-proton collisions at a center-of-mass energy of 13.6 TeV. Data collected in 2022 and corresponding to an integrated luminosity of 5.01 fb −1 with one or two identified muons in the final state are analyzed. The results for the products of total inclusive cross sections and branching fractions for muonic decays of W and Z bosons are 11.93 ± 0.08 (syst) ± 0.17 (lumi) $^{+0.07}_{−0.07}$ (acceptance) nb for W + boson production, 8.86 ± 0.06 (syst) ± 0.12 (lumi) $^{+0.05}_{−0.06}$ (acceptance) nb for W − boson production, and 2.021 ± 0.009 (syst) ± 0.028 (lumi) $^{+0.011}_{−0.013}$ (acceptance) nb for the Z boson production in the dimuon mass range of 60–120 GeV, all with negligible statistical uncertainties. Furthermore, the corresponding fiducial cross sections, as well as cross section ratios for both fiducial and total phase space, are provided. The ratios include charge-separated results for W boson production (W + and W − ) and the sum of the two contributions (W ± ), each relative to the measured Z boson production cross section. Additionally, the ratio of the measured cross sections for W + and W − boson production is reported. All measurements are in agreement with theoretical predictions, calculated at next-to-next-to-leading order accuracy in quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for resonant pair production of Higgs bosons in the $\textrm{b}\overline{\textrm{b}}\textrm{b}\overline{\textrm{b}}$ final state using large-area jets in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search is presented for the resonant production of a pair of standard model-like Higgs bosons using data from proton-proton collisions at a centre-of-mass energy of 13 TeV, collected by the CMS experiment at the CERN LHC in 2016–2018, corresponding to an integrated luminosity of 138 fb −1 . The final state consists of two b quark-antiquark pairs. The search is conducted in the region of phase space where at least one of the pairs is highly Lorentz-boosted and is reconstructed as a single large-area jet. The other pair may be either similarly merged or resolved, the latter reconstructed using two b-tagged jets. The data are found to be consistent with standard model processes and are interpreted as 95% confidence level upper limits on the product of the cross sections and the branching fractions of the spin-0 radion and the spin-2 bulk graviton that arise in warped extradimensional models. The limits set are in the range 9.74–0.29 fb and 4.94–0.19 fb for a narrow radion and a graviton, respectively, with masses between 1 and 3 TeV. For a radion and for a bulk graviton with widths 10% of their masses, the limits are in the range 12.5–0.35 fb and 8.23–0.23 fb, respectively, for the same masses. These limits result in the exclusion of a narrow-width graviton with a mass below 1.2 TeV, and of narrow and 10%-width radions with masses below 2.6, and 2.9 TeV, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗