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DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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

Framework for custom event sample augmentations for ATLAS analysis data

For HEP event processing, data is typically stored in column-wise synchronized containers, such as most prominently ROOT’s TTree, which have been used for several decades to store by now over 1 exabyte. These containers can combine row-wise association capabilities needed by most HEP event processing frameworks (e.g. Athena for ATLAS) with column-wise storage, which typically results in better compression and more efficient support for many analysis use-cases. One disadvantage is that these containers, TTree in the HEP use-case, require to contain the same attributes for each entry/row (representing events), which can make extending the list of attributes very costly in storage, even if those are only required for a small subsample of events. Since the initial design, the ATLAS software framework features powerful navigational infrastructure to allow storing custom data extensions for subsamples of events in separate, but synchronized containers. This allows adding event augmentations to ATLAS standard data products (such as DAOD-PHYS or PHYSLITE) avoiding duplication of those core data products, while limiting their size increase. For this functionality, the framework does not rely on any associations made by the I/O technology (i.e. ROOT), however it supports TTree friends and builds the associated index to allow for analysis outside of the ATLAS framework. A prototype based on the Long-Lived Particle search is implemented and preliminary results with this prototype will be presented. At this point, augmented data are stored within the same file as the core data. Storing them in separate files will be investigated in future, as this could provide more flexibility, e.g. certain sites may only want a subset of several augmentations or augmentations can be archived to tape once their analysis is complete.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Resistance drift in Ge 2 Sb 2 Te 5 phase change memory line cells at low temperatures and its response to photoexcitation

Resistance drift in amorphous Ge 2 Sb 2 Te 5 is experimentally characterized in melt-quenched line cells in the range of 300 K to 125 K and is observed to follow the previously reported power-law behavior with drift coefficients in the range of 0.07 to 0.11 in the dark, linearly decreasing with 1/kT. While these drift coefficients measured in the dark are similar to commonly observed drift coefficients (~0.1) at and above room temperature, measurements under light show a significantly lower drift coefficient (0.05 under illumination vs 0.09 in the dark at 150 K). Periodic on/off switching of light shows a sudden decrease/increase in resistance, attributed to photo-excited carriers, followed by a very slow response (~30 min at 150 K) attributed to contribution of electron traps and slow trap-to-trap charge exchanges. A device-level electronic model is used to relate these experimental findings to gradual charging of electron traps in amorphous Ge 2 Sb 2 Te 5 , which gives rise to growth of a potential barrier for holes in time and, hence, resistance drift.

42 ENGINEERING↗

DOE OSTI2020

Evaluating the WFIP2 updates to the HRRR model using scanning Doppler lidar measurements in the complex terrain of the Columbia River Basin

The wind-energy (WE) industry relies on numerical weather prediction (NWP) forecast models as foundational or base models for many purposes, including wind-resource assessment and wind-power forecasting. During the Second Wind Forecast Improvement Project (WFIP2) in the Columbia River Basin of Oregon and Washington, a significant effort was made to improve NWP forecasts through focused model development, to include experimental refinements to the High Resolution Rapid Refresh (HRRR) model physics and horizontal grid spacing. In this study, the performance of an experimental version of HRRR that includes these refinements is tested against a control version, which corresponds to that of the operational HRRR run by National Oceanic and Atmospheric Administration/National Centers for Environmental Protection at the outset of WFIP2. Furthermore, the effects of horizontal grid resolution were also tested by comparing wind forecasts from the HRRR (with 3-km grid spacing) with those from a finer-resolution HRRR nest with 750-m grid spacing. Model forecasts are validated against accurate wind-profile measurements by three scanning, pulsed Doppler lidars at sites separated by a total distance of 71 km. Model skill and improvements in model skill, attributable to physics refinements and improved horizontal grid resolution, varied by season, by site, and during periods of atmospheric phenomena relevant to WE. In general, model errors were the largest below 150 m above ground level (AGL). Experimental HRRR refinements tended to reduce the mean absolute error (MAE) and other error metrics for many conditions, but degradation in skill (increased MAE) was noted below 150 m AGL at the two lowest-elevation sites at night. Finer resolution was found to produce the most significant reductions in the error metrics.

17 WIND ENERGY↗

DOE OSTI2021

Pressure and thermal annealing effects on the photoconversion efficiency of polymer solar cells

This paper presents the results of experimental and theoretical studies of the effects of pressure and thermal annealing on the photo-conversion efficiencies (PCEs) of polymer solar cells with active layers that consist of a mixture of poly(3-hexylthiophene-2,5-diyl) and fullerene derivative (6,6)-phenyl-C 61 -butyric acid methyl ester. The PCEs of the solar cells increased from ~2.3% (for the unannealed devices) to ~3.7% for devices annealed at ~150 °C. A further increase in thermal annealing temperatures (beyond 150 °C) resulted in lower PCEs. Further improvements in the PCEs (from ~3.7% to ~5.4%) were observed with pressure application between 0 and 8 MPa. However, a decrease in PCEs was observed for pressure application beyond 8 MPa. The improved performance associated with thermal annealing is attributed to changes in the active layer microstructure and texture, which also enhance the optical absorption, mobility, and lifetime of the optically excited charge carriers. The beneficial effects of applied pressure are attributed to the decreased interfacial surface contacts that are associated with pressure application. The implications of the results are then discussed for the design and fabrication of organic solar cells with improved PCEs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impact of particle loading and phase coupling on gas–solid flow dynamics: A case study of a two-phase, gas–solid flow in an annular pipe

The present study is devoted to a two-phase, gas–solid flow in an annular pipe (hollow cylinder) at an elevated pressure of 15 bars and moderate Reynolds number of circa 6000. The influence of the particle loading, the interaction between the phases, and turbulence dispersion on the flow dynamics is systematically studied by means of computational fluid dynamics simulations, employing the Ansys FLUENT commercial package. The cases with a particle volumetric fraction of 1.2% are referred to as “high particle loading,” and those with 0.13% are denoted as “low particle loading.” The following cases are investigated: (1) pure gas flow; (2) low particle loading two-phase flow with one-way coupling and with turbulence dispersion; (3) low particle loading two-phase flow with two-way coupling but without turbulence dispersion; (4) low particle loading two-phase flow with two-way coupling and with turbulence dispersion; (5) high particle loading two-phase flow with one-way coupling and with turbulence dispersion; (6) high particle loading two-phase flow with two-way coupling but without turbulence dispersion; and (7) high particle loading two-phase flow with two-way coupling and with turbulence dispersion. Additionally, the boundary layer is found to grow without fluctuations of the turbulent kinetic energy (TKE) for cases 1, 2, and 5. For case 4, the TKE fluctuations have been identified, although they appear to be less substantial than those in cases 6 and 7. The authors attribute the semi-chaotic nature of the TKE fluctuations to the particle loading and two-way coupling. In addition, the onset and development of the flow instability have been observed at a random axial distance in cases 4, 6, and 7. Such instability is also attributed to the two-way coupling with turbulence dispersion in the flow. It is concluded that the particle loading, one-way, or two-way coupling between the phases, and the turbulence dispersion models significantly influence the development of the flow dynamics with the same inlet and boundary conditions. Consequently, it is not a trivial question, which result a user should trust. The present computational results inspire to perform verification as well as experimental validation of the simulations, so the simulation results can subsequently be used with confidence for design analysis.

42 ENGINEERING↗

DOE OSTI2021

Zinc–hydrogen and zinc–iridium pairs in β-Ga 2 O 3

Zinc-doped monoclinic gallium oxide (β-Ga 2 O 3 :Zn) has semi-insulating properties that could make it a preferred material as a substrate for power devices. In this work, infrared and UV/Visible spectroscopy were used to investigate the defect properties of bulk β-Ga 2 O 3 :Zn crystals. As-grown crystals contain a single O-H stretching mode at 3486.7 cm -1 due to a neutral ZnH complex. A deuterium-annealed sample displays the corresponding O-D stretching mode at 2582.9 cm -1 , confirming the O-H assignment. A strong Ir 4+ electronic transition at 5147.6 cm -1 is also observed, along with sidebands attributed to ZnIr pairs. These sidebands show distinct differences compared with Mg-doped samples; most importantly, several peaks are attributed to Ir 4+ paired with a Zn on the tetrahedral Ga(I) site. Annealing under an oxygen atmosphere produced insulating material with a resistance above 1 TΩ.

36 MATERIALS SCIENCE↗

DOE OSTI2022

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

First high-resolution spectra of cold (~35 K) singlet bromomethylene HCBr in the CH stretching (v 1 ) region from 2770 to 2850 cm-1 are reported using near quantum shot-noise limited laser absorption methods in a slit jet supersonic discharge expansion source. Three rovibrational bands are identified at high S/N (20:1 - 40:1) and rotationally assigned to i) the CH stretch fundamental (v 1 ) band $\tilde{X}$(1,0,0) ← $\tilde{X}$ (0,0,0) and ii) vibrational hot bands ($\tilde{X}$(1,1,0) ← $\tilde{X}$(0,1,0) and $\tilde{X}$(1,0,1) ← $\tilde{X}$(0,0,1)) arising from vibrationally excited HCBr populated in the discharge with single quanta in either the H–C–Br bend (v 2 ) or C–Br stretch (v 3 ) modes. Precision rotational constants are reported for a total of six states, with an experimentally determined CH stretch vibrational frequency (2799.38 cm -1 ) in good agreement with previous low-resolution fluorescence studies. Detailed analysis of the fundamental v 1 band highlights the presence of perturbations in the $\tilde{X}$(1,0,0) level, which we tentatively attribute to arise from the nearby triplet state $\tilde{a}$(0,0,1) through spin-orbit interaction or the multiple quanta $\tilde{X}$(0,2,1) singlet state via c-type Coriolis coupling. Reduced-Doppler resolution (60 MHz) in the slit-jet IR spectrometer permits clear observation of nuclear spin hyperfine structure, with experimental line shapes well reproduced by nuclear quadrupole/spin-rotation coupling constants from microwave studies. Lastly, the a-type to b-type transition intensity ratio for the fundamental CH stretch band is notably larger than predicted by a bond-dipole model, which from high level ab initio quantum calculations (CCSD(T)/PVQZ) can be attributed to vibrationally induced “charge-sloshing” of electron density along the polar C–Br bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Defect tolerance in halide perovskites: A first-principles perspective

In recent years, the impressive photovoltaic performance of halide perovskites has been commonly attributed to their defect tolerance. This attribution is seemingly intuitive and has been widely promoted in the field, though it has not been rigorously assessed. In this Perspective, we critically discuss the proposition of defect tolerance in halide perovskites based on first-principles calculations. We show that halide perovskites actually do suffer from defect-assisted nonradiative recombination, i.e., they are not defect tolerant. The nonradiative recombination rates in halide perovskites are comparable to or even greater than those in more conventional semiconductors. We note that to obtain accurate defect properties in halide perovskites, the level of theory and computational details are highly important, which was previously not sufficiently recognized. A distinctive feature of halide perovskites is that they can be grown with moderate defect densities using low-cost deposition techniques. But, similar to the case of conventional semiconductors, defect engineering is still key to improving the efficiency of perovskite solar cells.

14 SOLAR ENERGY↗

DOE OSTI2023

Oxygen vacancy contributions to the electrical stress response and endurance of ferroelectric hafnium zirconium oxide thin films

Despite its scalability and CMOS process compatibility, the limited endurance and sub-optimal stress response of ferroelectric Zr-substituted hafnia [(Hf,Zr)O 2 ] have been one of the key impediments toward its integration into practical device and technology applications. Here, using electrical measurements complemented by photoluminescence spectroscopy, we investigate the underlying mechanisms behind this behavior in 10 nm thick W/Hf 0.5 Zr 0.5 O 2 /W capacitors. Analyzing the evolution of leakage current with stress cycles and the spectroscopic response of the stress-induced leakage current, we attribute the behavior to defect levels, which lie at 0.6 eV from the conduction band edge of the ferroelectric. Photoluminescence spectroscopy, in turn, further corroborates the defect level's position within the bandgap while enabling its attribution to the presence of oxygen vacancies. Furthermore, this work helps to identify oxygen vacancies as the key factor responsible for the degraded endurance and stress response in (Hf,Zr)O 2 and subsequently motivates the exploration of methods to reduce the oxygen vacancy concentrations without destabilizing the ferroelectric orthorhombic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Heat transport with a twist

Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However, recent results suggest that the thermal conductance of polymers can be enhanced and that their heat transport behaviors may be highly sensitive to nanoscale control. Here we use non-equilibrium molecular dynamics simulations to study the effect of mechanical twist on the steady-state thermal conductance across multi-stranded polyethylene wires. We find that a highly twisted double-helical polyethylene wire can display a thermal conductance up to three times that of its untwisted form, an effect which can be attributed to a structural transition in the strands of the double helix. We also find that in thicker wires composed of many parallel strands, adding just one twist can increase its thermal conductance by over 30%. However, we find that unlike stretching a polymer wire, which causes a monotonic increase in thermal conductance, the effect of twist is highly non-monotonic, and certain amounts of twist can actually decrease the thermal conductance. Finally, we apply the Continuous Chirality Measure (CCM) in an attempt to explore the correlation between heat conductance and chirality. The CCM is found to correlate with twist as expected, but we attribute the observed heat transport behaviors to structural factors other than chirality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Defects of perovskite semiconductor CsPbBr3 investigated via photoluminescence and thermally stimulated current spectroscopies

Halide perovskites are essential materials for hard radiation detectors at ambient temperature. To improve detector performance, charge transport must be investigated and optimized. Using photoluminescence (PL) and thermally stimulated current (TSC) spectroscopies, we investigate photogenerated charge carriers in Bridgman-grown CsPbBr3 single crystals to understand the nature of charge transport. PL spectroscopy of these halide perovskites revealed the presence of strong emission bands at the band edge, which were attributed to free or bound excitons. It is shown that a wide broadening of the excitonic linewidth in these halide perovskites arises from strong exciton–phonon coupling, which is substantially dominated by longitudinal optical phonons via Fröhlich interaction. An additional contribution due to the presence of ionized impurities was also observed. Crystals with a detectable sensitivity to high-energy gamma radiation are characterized by a higher intensity and a narrower linewidth of the principal PL peak at 2.326 eV. Defect states beyond 2.214 eV have a negative impact on detector sensitivity to high-energy gamma radiation. TSC spectroscopy reveals an array of trap levels spanning 0.15–0.70 eV, attributed to intrinsic point defects and multiple extrinsic defects involving dopants or impurities. Defects identified included Cs and Br vacancies, as well as Pb interstitials with concentrations in the 1011–1016 cm−3 range. Understanding how the synthesis process impacts the types and concentrations of the defects present is currently under investigation. Elimination or suppression of the defect/trap states should result in halide perovskite materials with longer carrier diffusion lengths and improved detector characteristics.

Physics↗

DOE OSTI2024

Reliable operation of Cr 2 O 3 :Mg/ $β$-Ga 2 O 3 p–n heterojunction diodes at 600 °C

Beta gallium oxide (β-Ga 2 O 3 )-based semiconductor heterojunctions have recently demonstrated improved performance at high voltages and elevated temperatures and are, thus, promising for applications in power electronic devices and harsh environment sensors. However, the long-term reliability of these ultra-wideband gap (UWBG) semiconductor devices remains barely addressed and may be strongly influenced by chemical reactions at the p–n heterojunction interface. Here, we experimentally demonstrate operation and evaluate the reliability of Cr 2 O 3 :Mg/β-Ga 2 O 3 p–n heterojunction diodes during extended operation at 600 °C, as well as after 30 repeated cycles between 25 and 550 °C. The calculated pO 2 -temperature phase stability diagram of the Ga-Cr-O material system predicts that Ga 2 O 3 and Cr 2 O 3 should remain thermodynamically stable in contact with each other over a wide range of oxygen pressures and operating temperatures. The fabricated Cr 2 O 3 :Mg/β-Ga 2 O 3 p–n heterojunction diodes show room-temperature on/off ratios >104 at ±5 V and a breakdown voltage (V Br ) of -390 V. The leakage current increases with increasing temperature up to 600 °C, which is attributed to Poole–Frenkel emission with a trap barrier height of 0.19 eV. Over the course of a 140-h thermal soak at 600 °C, both the device turn-on voltage and on-state resistance increase from 1.08 V and 5.34 mΩ cm 2 to 1.59 V and 7.1 mΩ cm 2 , respectively. This increase is attributed to the accumulation of Mg and MgO at the Cr 2 O 3 /Ga 2 O 3 interface as observed from the time-of-flight secondary ion mass spectrometry analysis. These findings inform future design strategies of UWBG semiconductor devices for harsh environment operation and underscore the need for further reliability assessments for β-Ga 2 O 3 -based devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Evidence of non-isentropic release from high residual temperatures in shocked metals measured with ultrafast x-ray diffraction

Shock experiments are widely used to understand the mechanical and electronic properties of matter under extreme conditions. However, after shock loading to a Hugoniot state, a clear description of the post-shock thermal state and its impacts on materials is still lacking. We used diffraction patterns from 100-fs x-ray pulses to investigate the temperature evolution of laser-shocked Al–Zr metal film composites at time delays ranging from 5 to 75 ns driven by a 120-ps short-pulse laser. We found significant heating of both Al and Zr after shock release, which can be attributed to heat generated by inelastic deformation. A conventional hydrodynamic model that employs (i) typical descriptions of Al and Zr mechanical strength and (ii) elevated strength responses (which might be attributed to an unknown strain rate dependence) did not fully account for the measured temperature increase, which suggests that other strength-related mechanisms (such as fine-scale void growth) could play an important role in thermal responses under shock wave loading/unloading cycles. Our results suggest that a significant portion of the total shock energy delivered by lasers becomes heat due to defect-facilitated plastic work, leaving less converted to kinetic energy. This heating effect may be common in laser-shocked experiments but has not been well acknowledged. High post-shock temperatures may induce phase transformation of materials during shock release. Another implication for the study is the preservability of magnetic records from planetary surfaces that have a shock history from frequent impact events.

42 ENGINEERING↗

DOE OSTI2025

Pressure-induced structural and dielectric changes in liquid water at room temperature

Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to investigate the dielectric properties of liquid water at room temperature across a pressure range of 0.1–1000 MPa. We observe a nonlinear increase in the static dielectric constant ɛ 0 with increasing pressure, a trend that is qualitatively consistent with experimental observations. This increase in ɛ 0 is primarily attributed to the increase in water density under compression, which enhances collective dipole fluctuations within the hydrogen-bonding network as well as the dielectric response. Despite the increase in ɛ 0 , our results reveal a decrease in the Kirkwood correlation factor G K with increasing pressure. Furthermore, this decrease in G K is attributed to pressure-induced structural distortions in the hydrogen-bonding network, which weaken dipolar correlations by disrupting the ideal tetrahedral arrangement of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Evidence for Ga clusters in β-Ga 2 O 3 from Raman spectroscopy and density functional theory

Monoclinic gallium oxide (β-Ga 2 O 3 ) single crystals have a Raman mode at ∼250 cm −1 that is strongly correlated with free-electron density. Prior work attributed this peak to an electronic excitation of a shallow donor impurity band. However, heavily n-type thin films grown by metalorganic chemical vapor deposition or molecular beam epitaxy do not have the peak. In the present work, an alternate model is proposed: the 250 cm −1 Raman peak arises from Ga clusters, defined as two or more Ga atoms that form Ga–Ga bonds. Raman mapping reveals variations in the frequency that are consistent with a distribution of cluster sizes. The intensity of the peak decreases as the temperature is raised, attributed to melting of the Ga clusters. First-principles calculations indicate that the 250 cm −1 mode is due to Ga–Ga bond-stretching vibrations. As the Fermi energy is raised, the formation of Ga–Ga dimers becomes energetically favorable, explaining the correlation between n-type conductivity and the appearance of the Raman peak.

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↗