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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bayesian inference of nuclear incompressibility from collective flow in mid-central Au+Au collisions at 400–1500 MeV/nucleon

The incompressibility K of symmetric nuclear matter (SNM) is determined through a Bayesian analysis of collective flow data from Au + Au collisions at beam energies $E = 400 -1500$ MeV/nucleon. This analysis utilizes a Gaussian process (GP) emulator applied to the isospin-dependent quantum molecular dynamics (IQMD) model for heavy-ion collisions, both with and without incorporating the momentum dependence of the single-nucleon potentials. Specifically, at the 68% confidence level, using rapidity and transverse velocity dependence of proton elliptic flow data with and without consideration of the momentum dependence, the inferred incompressibility values are $K=188.9^{+2.9}_{-4.5}$ MeV and $256.1^{+8.2}_{-8.7}$ MeV at $E = 400$ MeV/nucleon, respectively. When the transverse momentum dependence of proton-like directed flow data is included, the inferred incompressibility values become $K=222.3^{+9.0}_{-9.9}$ MeV and $K=285.5^{+6.7}_{-7.3}$ MeV, respectively. Furthermore, we found that the value of K derived from observables of proton elliptic flow increases with beam energy. Finally, this indicates that the equation of state (EoS) of nuclear matter hardens at higher densities and temperatures in reactions with higher beam energies.

Bayesian inference↗
DOE OSTI2025

Rotational excitation and de-excitation of magnesium mono-sulphide (MgS) by He collisions

ABSTRACT Magnesium mono-sulphide (MgS) plays a crucial role in astrochemical processes, particularly in the interstellar medium (ISM), where metal-sulphur chemistry influences molecular formation and evolution. This work presents a detailed study of the rotational excitation and de-excitation of MgS through collisions with helium (He) atoms, the second most abundant species in the ISM after hydrogen, which includes both atomic (H) and molecular forms (H2). The focus on MgS–He collisions arises from He's high abundance, chemical inertness, and simpler electronic structure, which make it well suited for quantum scattering calculations. These characteristics establish He as an ideal candidate for initial studies, providing fundamental data for future investigations involving H2. The study uses quantum scattering methods to calculate the collisional rate coefficients over a broad temperature range. These rates are critical for interpreting observational data on MgS and predicting its abundance in space. The interaction potential between MgS and He is calculated using the rigid rotor approximation and the Jacobi coordinate system, employing the CCSD(T)-F12a/aug-cc-pVTZ method for accurate two-dimensional potential energy surface. The study explores the anisotropic nature of the MgS–He interaction, which favours odd Δj rotational transitions at low collision energies. The inelastic cross-sections for rotational transitions involving up to 16 rotational levels of MgS were computed up to 1000 cm−1, enabling the calculation of rate coefficients up to 150 K for Δj = ±1, ±2, and ± 3 rotational transitions. The results show that Δj = 1 transitions dominate at low temperatures, while Δj = 2 transitions become more significant at higher temperatures. This study provides valuable data for interpreting future astrophysical observations of MgS. The findings also propose new rotational transitions for MgS detection in space, enhancing our ability to track and study this molecule in various cosmic environments.

Hendaoui, Hamza (ORCID:0000000218641872)↗
DOE OSTI2025

Parton distribution functions from scalar light-front parton gas model

Here, we propose an application of a microcanonical ensemble with light-front kinematics to model the phase-space distribution of relativistic constituents of a bound state. These constituents denoted by partons are treated as classical spin-zero particles confined inside the bound state with inter-parton collisions as their only interaction. The microcanonical molecular dynamics ensemble is applied to obtain the phase-space distribution of such a thermodynamic system. We sample this phase-space distribution using Monte Carlo algorithms to obtain the parton distribution functions (PDFs) in scenarios with 3, 4, and 5 identical partons. In addition PDFs when a selected number of massless partons are mixed with 3 massive partons are also presented.

Microcanonical ensemble↗
DOE OSTI2024

Direct observation of ultrafast cluster dynamics in supercritical carbon dioxide using X-ray Photon Correlation Spectroscopy

Supercritical fluids exhibit distinct thermodynamic and transport properties, making them of particular interest for a wide range of scientific and engineering applications. These anomalous properties emerge from structural heterogeneities due to the formation of molecular clusters at conditions above the critical point. While the static behavior of these clusters and their effects on the thermodynamic response functions have been recognized, the relation between the ultrafast cluster dynamics and transport properties remains elusive. By measuring the intermediate scattering function in carbon dioxide at conditions near the critical point with X-ray photon correlation spectroscopy, we directly capture the cross-over dynamics between 4 and 13 picoseconds, revealing the transition between ballistic and diffusive motion. Complementary analysis using large-scale molecular dynamics simulations reveals that this behavior arises from collisions between unbound molecules and clusters. This study provides direct evidence of the ultrafast momentum exchange between clusters, which has significant impact on transport properties, solvation processes, and reaction kinetics in supercritical fluids.

carbon capture and storage↗
DOE OSTI2025

Molecular beam scattering of neon from flat jets of cold salty water

Molecular beam scattering experiments are carried out to study collisions between Ne atoms (E i = 24.3 kJ mol-1) and the surface of a cold salty water (8 m LiBr(aq), 230 K) flat jet. Translational energy distributions are collected as a function of scattering angle using a rotatable mass spectrometer. Impulsive scattering and thermal desorption contribute to the overall scattering distributions, but impulsive scattering dominates at all three incidence angles explored. Highly super-specular scattering is observed in the impulsive scattering channel that is attributed to anisotropic momentum transfer to the liquid surface. The thermal desorption channel exhibits a cos θ angular distribution. Compared to Ne scattering from dodecane, fractional energy loss in the impulsive scattering channel is much larger across a wide range of deflection angles. A soft-sphere model is applied to investigate the kinematics of energy transfer between the scatterer and liquid surface. Fitting to this model yields an effective surface mass of 250-60 +100 amu and internal excitation of 11.8 ± 1.6 kJ mol-1, both of which are considerably larger than for Ne/dodecane. It thus appears that energy transfer to cold salty water is more efficient than to a dodecane liquid surface, a result attributed to the extensive hydrogen-bonded network of liquid water and roughness of the liquid surface.

Yang, Walt↗
DOE OSTI2024

Ultrafast studies of elusive chemical reactions in the gas phase

The chemical composition of the interstellar medium and planetary atmospheres is constantly in flux as atoms and molecules collide and interact with high-energy particles such as electrons, protons, and photons. These transformative processes ultimately lead to the coalescence of molecules and eventually the birth of stars. Our understanding of these chemical ecosystems relies on models that synthesize data from gas-phase experiments, providing insights into reaction cross sections. This Review examines efforts to delve into the fundamental bond-forming and bond-breaking dynamics that occur during bimolecular and electron-initiated reactions. Furthermore, these experiments involve clever approaches to establish a time reference and the collision geometry necessary for tracking atomic motion with femtosecond time resolution. Findings from these efforts enhance present models and improve predictions for molecule-molecule and electron-molecule collisions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

From the laboratory to space: unveiling isomeric diversity of C 5 H 2 in the reaction of tricarbon (C 3 , X 1 Σ g + ) with the vinyl radical (C 2 H 3 , X 2 A′)

By connecting laboratory dynamics with cosmic observables, this work highlights the critical role of reactions between highly reactive species in shaping the molecular inventory of the interstellar medium and opens new windows into the spectroscopically elusive corners of astrochemical complexity. The gas phase formation of distinct C 5 H 2 isomers is explored through the bimolecular reaction of tricarbon (C 3 , X 1 Σ + g ) with the vinyl radical (C 2 H 3 , X 2 A′) at a collision energy of 44 ± 1 kJ mol −1 employing the crossed molecular beam technique augmented by electronic structure and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. This barrierless and exoergic reaction follows indirect dynamics and is initiated by the addition of tricarbon to the radical center of the vinyl radical forming a Cs symmetric doublet collisional complex (CCCCHCH 2 ). Subsequent low-barrier isomerization steps culminate in the resonantly stabilized 2,4-pentadiynyl-1 radical (CHCCCCH 2 ), which decomposes via atomic hydrogen loss. Statistical calculations identify linear, triplet pentadiynylidene (p2, X 3 Σ − g ) as the dominant product, while singlet carbenes ethynylcyclopropenylidene (p1, X 1 A′), pentatetraenylidene (p3, X 1 A 1 ), and ethynylpropadienylidene (p4, X 1 A′) are formed with lower branching ratios. The least stable isomer, 2-cyclopropen-1-ylidenethenylidene (‘eiffelene’; p5, X 1 A 1 ), remains thermodynamically feasible, but exhibits negligible branching ratios. Two isomers detected in TMC-1 to date (p1 and p3) possess significant dipole moments making them amenable to radio telescopic observations, whereas linear pentadiynylidene (p2; D ∞h ) is only traceable via infrared spectroscopy or through its cyanopentadiynylidene derivative (HCCCCCCN). This study highlights the isomer diversity accessed in the low temperature hydrocarbon chemistry of barrierless and exoergic bimolecular reactions involving two unstable, reactants in cold molecular clouds.

Medvedkov, Iakov A. [University of Hawai'i at Mano↗
DOE OSTI2025

Increased Ly α Opacity in White Dwarf Photospheres from Transient H − Resonances

The structure and emergent flux of hydrogen atmosphere white dwarfs depend on the opacity of the Lyα and Lyβ spectral lines. The opacity here is set by the strength and broadening of these lines; the latter is dictated by the far line wing, which is in the “quasi-static” limit of electron broadening, placing it in the incomplete collision regime, and describes the transient parts of electron and ion collisions. These transient stages of the collision form resonances: In the case of ions, they manifest as molecular resonances, while for electrons they are H − resonances, both of which can only be captured quantum-mechanically. Quantum-mechanical calculations have historically preserved only a handful of broadening terms that are most important near the center of the line. However, in the wings of the line, the previously neglected terms that describe the transient stages of the collision need to be included. This requirement arises because, in the line wings, the broadening from the 1s ground state, which is generally assumed to be extremely small compared to the broadening of the upper state, is no longer negligible within a quantum-mechanical model that takes into account exchange interactions. The inclusion of all the transient terms results in asymmetries and extra broadening. The increased broadening of Lyα increases the opacity at the energy where most of the flux leaves the star. The broader Lyα lines also impact the visible flux, raising it by an amount that exceeds previously estimated errors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Selectivity in gas–liquid interactions: Molecular beam scattering of CD 4 and ND 3 from an aqueous flat liquid jet

The dynamics of polar and nonpolar molecules colliding with an aqueous surface are characterized by scattering molecular beams of deuterated methane and ammonia, CD 4 and ND 3 (E i = 28.9 and 30.3 kJ mol −1 , respectively), from a flat liquid jet of cold salty water (8 m LiBr, 230 K). Translational energy distributions of scattered species collected as a function of collision geometry probe both impulsive scattering (IS) and thermal desorption (TD) mechanisms. Here, we find that CD 4 scattering is dominated by IS and exhibits a super-specular angular distribution. The fraction of TD scattering events is notably smaller for cold salty water than for dodecane, consistent with a higher free energy of solvation for CD 4 in the water jet. In contrast, no scattering signal is seen for ND 3 from the water jet, a result attributed to the high solubility and efficient protonation of ND 3 in liquid water. The IS channel for CD 4 was analyzed using a soft-sphere model, yielding a higher internal energy (E int ) and lower effective surface mass (m eff ) than was seen for Ne/water; the higher value of E int is attributed to rotational excitation of the scattered CD 4 . These findings demonstrate that the outcomes of a gas–liquid collision—scattering trajectory, surface adherence, and energy transfer—are directed at the molecular level by both the gaseous scatterer and liquid surface.

Foreman, Madison M. [University of California, Ber↗
DOE OSTI2024

Reconciling calculations and measurements of inverse bremsstrahlung absorption

It was recently shown that the use of Coulomb logarithms appropriate for bremsstrahlung radiation (rather than transport processes) along with corrections for the Langdon effect and ion screening reproduced measurements of collisional absorption in well-characterized underdense plasmas [D. Turnbull et al., Phys. Rev. Lett. 130, 145103 (2023)]. However, it was recognized at the time that the use of the standard absorption-reduction factor from Langdon's seminal paper was inconsistent with the use of Coulomb logarithms that are thermally averaged over a Maxwellian electron-velocity distribution function. A more accurate approach would be to average over the expected super-Gaussian distribution function while accounting for the Gaunt factor's velocity dependence, which somewhat mitigates the Langdon effect; however, at that time, this theory matched the data less well. This conflict is now eliminated with the additional insight that the ionization state of our mid-Z ion species (when present) was lower than had been assumed, as evidenced by the Thomson-scattering data and time-dependent Cretin simulations. We are now able to show that an improved treatment of the Langdon effect provides the best match to data. Otherwise, the prior conclusions remain unchanged. We also show an example of the substantial expected impact to the absorption rate in calculations of indirect-drive hohlraums.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Mean force emission theory for classical bremsstrahlung in strongly coupled plasmas

This work presents mean force emission theory, which extends the classical theory of bremsstrahlung emission to strongly coupled plasmas. In the high-frequency limit, the theory reduces to solving for the electron trajectory during a binary collision, but where the electron–ion interactions occur through the potential of mean force. In the low-frequency limit, it uses an autocorrelation formalism that captures effects of multiple collisions and strongly correlated motion. The predictions are benchmarked by comparison with first-principles classical molecular dynamics simulations of a fully ionized hydrogen plasma in which all interactions are repulsive. The comparison shows good agreement up to Coulomb coupling strengths of Γ∼30. The theory improves upon traditional models by including strong coupling effects and systematically including the effect of multiple collisions. Furthermore, mean force emission theory provides evidence that the Drude correction factor commonly used in quantum calculations of optical quantities may not be adequate at strong coupling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Collisional Excitation of HCN by CO to Refine the Modeling of Cometary Comae

Here, we present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5–50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called “thermalized” rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability of the SACM approach was validated by comparison with full quantum calculations restricted at the lowest total angular momentum of the system. These results provide essential input to accurately model the distribution among the rotational energy levels and the abundance of HCN in cometary atmospheres, accounting for deviations from local thermodynamic equilibrium that typically occurs in such environments.

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

Nonadiabatically Driven Quantum Interference Effects in the Ultracold K + KRb → Rb + K 2 Chemical Reaction

The K + KRb → Rb + K 2 chemical reaction is the first ultracold atom–diatom chemical reaction for which experimental results have been reported for temperatures below 1 μK more than a decade ago. The reaction occurs through coupling with an excited electronic state that is accessible even in the ultracold limit. A previous quantum dynamics study, excluding nonadiabatic effects, has reported a rate coefficient that is about 35% below the experimental value. Here, we report the first nonadiabatic quantum dynamics study of this reaction and obtain rate coefficients in better agreement with experiments. Our results show that short-range dynamics mediated by coupling with the excited electronic state introduces quantum interference effects that influence both the state-to-state rate coefficients and the overall reaction rates.

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

Plasma hydrodynamics from mean force kinetic theory

Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component plasma. The results are compared with molecular dynamics simulations. These simulations are made possible by assuming a repulsive Coulomb force for all interactions. Good agreement is found for all coefficients up to a Coulomb coupling strength of Γ ≈ 20. This is over 100-times larger than the coupling strength at which traditional theories break down. It is concluded that mean force kinetic theory is a promising framework for extending hydrodynamics to dense plasmas.

Electrical conductivity↗
DOE OSTI2025

Hyperfine-to-rotational energy transfer in ultracold atom–molecule collisions of Rb and KRb

Energy transfer between different mechanical degrees of freedom in atom–molecule collisions has been studied and largely understood. However, systems involving spins remain less explored. Here, in this study, we directly observed energy transfer from atomic hyperfine to molecular rotation in the 87 Rb ($| {F}_{a},{M}_{{F}_{a}}\rangle =| 2,2\rangle$) + 40 K 87 Rb (X 1 Σ + , rotational state N = 0) ⟶ Rb ($| 1,1\rangle$) + KRb ( N = 0, 1, 2) collision with state-to-state precision. We also performed quantum scattering calculations that rigorously included the coupling between spin and rotational degrees of freedom at short range under the assumption of rigid-rotor KRb monomers moving along a single potential energy surface. The calculated product rotational state distribution deviates from the observations even after extensive tuning of the atom–molecule potential energy surface. In addition, our ab initio calculations indicate that spin–rotation coupling is enhanced close to a conical intersection that is energetically accessible at short range. This, together with the deviation, suggests that vibrational degrees of freedom and conical intersections play an important part in the coupling. Our observations confirm that spin is coupled to mechanical rotation at short range and establish a benchmark for future theoretical studies.

chemical physics↗
DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

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

Reaction-induced departures from continuum Navier–Stokes turbulence

Reactive hydrodynamic turbulence is an inherently multiscale phenomenon, characterized by the separation between energy-containing, viscous, and molecular length and time scales. The separation between the viscous scale (the Kolmogorov scale) and the molecular mean free path ostensibly justifies a macroscopic description of reactive turbulence via the Navier–Stokes (NS) equations. However, here we use molecular-level simulations to demonstrate that exothermic bimolecular reactions can cause the NS description of turbulence to break down in the near-continuum regime. Sufficiently energetic heat-releasing reactive collisions strongly distort the Maxwell–Boltzmann velocity distribution function, modifying not only the macroscopic chemical rate law but the kinetic-energy-transfer processes as well. This translational nonequilibrium ultimately introduces significant departures from the NS description in the kinetic energy spectra at scales orders of magnitude larger than both the molecular mean free path and the Kolmogorov length scale. These departures prove substantial enough to meaningfully alter integrated quantities, including the overall turbulence kinetic energy itself.

molecular gas dynamics↗