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DOE OSTI2024

Observation of the semileptonic decays $$ {\textrm{D}}^0\to {\textrm{K}}_{\textrm{S}}^0{\pi}^{-}{\pi}^0{\textrm{e}}^{+}{\nu}_{\textrm{e}} $$ and $$ {\textrm{D}}^{+}\to {\textrm{K}}_{\textrm{S}}^0{\pi}^{+}{\pi}^{-}{\textrm{e}}^{+}{\nu}_{\textrm{e}} $$

Abstract By analyzinge + e − annihilation data corresponding to an integrated luminosity of 2.93 fb −1 collected at a center-of-mass energy of 3.773 GeV with the BESIII detector, the first observation of the semileptonic decays$$ {D}^0\to {K}_S^0{\pi}^{-}{\pi}^0{e}^{+}{\nu}_e $$ D 0 → K S 0 π − π 0 e + ν e and$$ {D}^{+}\to {K}_S^0{\pi}^{+}{\pi}^{-}{e}^{+}{\nu}_e $$ D + → K S 0 π + π − e + ν e is reported. In the hypothesis that all events correspond toK 1 (1270) decays, the branching fractions are measured to be$$ \mathcal{B}\left({D}^0\to {K}_1{(1270)}^{-}\left(\to {K}_S^0{\pi}^{-}{\pi}^0\right){e}^{+}{\nu}_e\right)=\left({1.69}_{-0.46}^{+0.53}\pm 0.15\right)\times {10}^{-4} $$ B D 0 → K 1 1270 − → K S 0 π − π 0 e + ν e = 1.69 − 0.46 + 0.53 ± 0.15 × 10 − 4 and$$ \mathcal{B}\left({D}^{+}\to {\overline{K}}_1{(1270)}^0\left(\to {K}_S^0{\pi}^{+}{\pi}^{-}\right){e}^{+}{\nu}^e\right)=\left({1.47}_{-0.40}^{+0.45}\pm 0.14\right)\times {10}^{-4} $$ B D + → K ¯ 1 1270 0 → K S 0 π + π − e + ν e = 1.47 − 0.40 + 0.45 ± 0.14 × 10 − 4 with statistical significance of 5.4σand 5.6σ, respectively. When combined with measurements of theK 1 (1270)→ K + π − πdecays, the absolute branching fractions are determined to be$$ \mathcal{B}\left({D}^0\to {K}_1{(1270)}^{-}{e}^{+}{\nu}_e\right)=\left({1.08}_{-0.13-0.10}^{+0.14+0.08}\pm 0.21\right)\times {10}^{-3} $$ B D 0 → K 1 1270 − e + ν e = 1.08 − 0.13 − 0.10 + 0.14 + 0.08 ± 0.21 × 10 − 3 and$$ \mathcal{B}\left({D}^{+}\to {\overline{K}}_1{(1270)}^0{e}^{+}{\nu}_e\right)=\left({1.70}_{-0.23}^{+0.26}\pm 0.13\pm 0.35\right)\times {10}^{-3} $$ B D + → K ¯ 1 1270 0 e + ν e = 1.70 − 0.23 + 0.26 ± 0.13 ± 0.35 × 10 − 3 . The first and second uncertainties are statistical and systematic, respectively, and the third uncertainties originate from the assumed branching fractions of theK 1 (1270)→ Kππdecays.

Physics↗

DOE OSTI2025

Electroweak observables in neutrino-electron scattering from a muon storage ring

We investigate the sensitivity of a companion neutrino detector situated in the plane of a high-energy, high-intensity muon storage ring to elastic ν μ and ν e scattering on electrons (EνES). Assuming a muon collider with center-of-mass energies of up to 10 TeV, we report sensitivity to the weak couplings g V and g A up to around 0.05% relative error, and sensitivity to the weak mixing angle in the momentum transfer Q ∈ [10 −2 , 2] GeV range up to around 0.03% relative error. EνES measurements with high-energy muon storage rings allow one to directly interrogate the momentum-transfer regime associated with the NuTeV anomaly. This level of precision allows unique sensitivity to the momentum-dependence of sin 2 θ W . We estimate that with the neutrinos from a E μ = 1.5 TeV (or higher) muon collider, the hypothesis that sin 2 θ W does not “run” can be safely ruled out.

electroweak precision physics↗

DOE OSTI2025

Search for a new scalar resonance decaying to a Higgs boson and another new scalar particle in the final state with two bottom quarks and two photons in proton-proton collisions at $\sqrt{s} = 13$ TeV

A search is presented for a new scalar resonance, X, decaying to a standard model Higgs boson and another new scalar particle, Y, in the final state where the Higgs boson decays to a $\text{b}\overline{\text{b} }$ pair, while the Y particle decays to a pair of photons. The search is performed in the mass range 240–1000 GeV for the resonance X, and in the mass range 70–800 GeV for the particle Y, using proton-proton collision data collected by the CMS experiment at $\sqrt{s}=13$ TeV, corresponding to an integrated luminosity of 132 fb −1 . In general, the data are found to be compatible with the standard model expectation. Observed (expected) upper limits at 95% confidence level on the product of the production cross section and the relevant branching fraction are extracted for the X → YH process, and are found to be within the range of 0.05–2.69 (0.08–1.94) fb, depending on m X and m Y . The most significant deviation from the background-only hypothesis is observed for X and Y masses of 300 and 77 GeV, respectively, with a local (global) significance of 3.33 (0.65) standard deviations.

Beyond Standard Model↗

DOE OSTI2024

Rainfall events stimulate episodic associative nitrogen fixation in switchgrass

Abstract Associative N 2 fixation (ANF) is widespread but poorly characterized, limiting our ability to estimate global inputs from N 2 fixation. In some places, ANF rates are at or below detection most of the time but occasionally and unpredictably spiking to very high rates. Here we test the hypothesis that plant phenology and rainfall events stimulate ANF episodes. We measured ANF in intact soil cores in switchgrass ( Panicum virgatum L.) in Michigan, USA. We used rain exclusion shelters to impose three rainfall treatments with each receiving 60 mm of water over a 20-day period but at different frequencies. We concurrently established a treatment that received ambient rainfall, and all four treatments were replicated four times. To assess the effects of plant phenology, we measured ANF at key phenological stages in the ambient treatment. To assess the effects of rainfall, we measured ANF immediately before and immediately after each wetting event in each treatment involving rainfall manipulation. We found that the previous day’s rainfall could explain 29% of the variation in ANF rates within the ambient treatment alone, and that bulk soil C:N ratio was also positively correlated with ANF, explaining 18% of the variation alone. Wetting events increased ANF and the magnitude of response to wetting increased with the amount of water added and decreased with the amount of inorganic N added in water. ANF episodes thus appear to be driven primarily by wetting events. Wetting events likely increase C availability, promote microbial growth, and make rhizosphere conditions conducive to ANF.

Vizza, Carmella (ORCID:0000000292690357)↗

DOE OSTI2025

Food web dynamics drive variation in Smallmouth Bass Micropterus dolomieu mercury contamination in protected Southern Appalachian streams

Mercury is a global pollutant that threatens otherwise protected aquatic ecosystems. Mercury food web dynamics are not well understood in streams with no point sources of contamination but have the potential to concentrate this dangerous pollutant in upper trophic level consumers. A 2016 study revealed that mercury concentrations of Smallmouth Bass Micropterus dolomieu varied between three streams in Great Smoky Mountains National Park (GSMNP), Tennessee, USA. We tested the hypothesis that food web interactions drive spatial variation in mercury concentrations of the apex predator of protected stream ecosystems. We measured carbon and nitrogen stable isotope ratios, and mercury concentrations of eight food web components of GSMNP streams including basal resources, intermediate consumers, and Smallmouth Bass, the apex predator. Mean THg concentrations of basal resources did not differ between streams, but the spatial pattern of concentrations of intermediate consumers mirrored Smallmouth Bass. Relationships between organismal contaminant concentrations and trophic level were positive in all three streams, indicating biomagnification is occurring in the protected streams of GSMNP. Furthermore, our findings indicate that mercury dynamics in intermediate trophic levels, rather than differences in basal resource concentrations, may drive differences in mercury contamination of apex predators of the protected stream ecosystems of GSMNP.

Bioaccumulation↗

DOE OSTI2025

Empirical evidence that glucan-interacting amino acid side chains within the transmembrane channel collectively facilitate cellulose synthase function

The fundamental mechanism of cellulose synthesis is widely conserved across Kingdoms and depends on cellulose synthases, which are processive, dual-function, family 2 glycosyltransferases (GT-2). These enzymes polymerize glucose on the cytoplasmic side of the plasma membrane and export the glucan chain to the cell surface through an integral transmembrane (TM) channel. Structural studies of active plant cellulose synthases (CESAs) have revealed interactions between the nascent glucan chain and the side chains of polar, charged, and aromatic amino acid residues that line the TM channel. However, the functional consequences of modifying these side chains have not been tested in vivo in CESAs or other processive GT-2s. To test this, we used an established in vivo assay based on genetic complementation of CESA5 in the moss, Physcomitrium patens. For accurate prediction of glucan-interacting amino acid residues, we generated a complete homotrimeric molecular model of PpCESA5 using a combination of homology and de novo modeling. All-atom molecular dynamics-based analyses of contact metrics and interaction energy identified 23 amino acid residues with high propensity to interact with the nascent glucan chain within the TM channel or on the apoplastic surface of PpCESA5. Mutating any one of 18 of these amino acid residues to alanine, thereby removing their side chains, abolished or impaired CESA function, with the strongest effects observed upon the loss of charged amino acid side chains. This provides direct evidence to support the hypothesis that multiple amino acid residues collectively maintain a smooth energy landscape within the TM channel to facilitate glucan translocation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Dissimilar Material Joining via Interlocking Metasurfaces

Background The integration of dissimilar materials poses a significant challenge in engineering, necessitating innovative solutions for robust and reliable joining. Interlocking metasurfaces (ILMs) are a new joining technology comprising arrays of autogenous features patterned across two surfaces that interlock to form robust structural joints. Objective Here, this study elucidates the factors influencing the tensile performance of ILM joints formed between dissimilar materials. Methods We employed parametric optimization to identify optimal unit cell geometries for maximal yield strength based on the hypothesis that the elastic tensile properties of the materials are the primary determinants of tensile performance. Experimental validation was performed by mechanically testing the theorized optimal ILM geometry and a range of ILM geometries to capture the overall behavior trends of joints between two additively manufactured polymers, VeroPureWhite (VW) and RGDA8430-DM (8430). Results Experimental validation of optimized designs revealed that additional factors, e.g. flexural strength and localized plasticity, also strongly influenced the tensile performance of T-slot ILMs joining dissimilar materials. The proposed optimal design remained the best performer. Conclusions This study demonstrates the viability of ILMs as a joining method for dissimilar materials. ILMs can join dissimilar materials with no loss in joint yield strength compared to joints composed solely of the weaker of the two constitutive materials. ILMs demonstrated their potential as a versatile and effective joining technology in diverse engineering applications.

Elbrecht, Benjamin James [Sandia National Laborato↗

DOE OSTI2025

Support of Adhesion Mechanisms in Al 2 O 3 Aerosol Deposition Through Laser-Induced Particle Impact Testing

Aerosol deposition (AD) is a kinetic spray process capable of depositing ceramic coatings at room temperature, but AD process development is generally a laborious exploration of a large process parameter space. Here, this paper presents a case study investigating whether laser-induced particle impact testing (LIPIT) could be applied to expedite development of an alumina (Al 2 O 3 ) coating on nickel (Ni): Specifically, whether LIPIT measurements could predict critical velocities of adhesion on Ni and Al 2 O 3 , and the effect of ball milling the Al 2 O 3 powder. Because LIPIT has a diffraction-limited lower bound on imageable particle size, the usefulness of Al 2 O 3 powder agglomerates as a proxy for single particles was additionally studied. Overall, LIPIT measurements and AD sprays agreed that ball milling dramatically improves adhesion. Additionally, LIPIT measurements of critical velocity of adhesion of Al 2 O 3 powder agglomerates on Ni and Al 2 O 3 substrates (150 meters per second [m/s] and 250 m/s, respectively) quantitatively agreed with predictions from a previously published model based on picoindentation and molecular dynamics simulations. Together, these findings support the established hypothesis that Al 2 O 3 adheres via a dislocation-mediated mechanism in AD, that Al 2 O 3 powder agglomerates adhere as individual constituent particles rather than collectively, and that, for this case study, LIPIT measurements were predictive of AD process parameters.

Al2O3↗

DOE OSTI2025

2032 and 2036 risk enhancement from NEOs in the Taurid stream: Is there a significant coherent component to impact risk?

Impact risk is normally quantified by summing the product of the probability of an event and some measure of its consequences over the set of all possible events. The probability factor is considered to be more objective and is based on the size frequency distribution of Near Earth objects (NEOs) and an implicit assumption of randomness, which can be described as “stochastic risk”. Impact frequency does change with time, however, and there have been episodes in the deep geological past when the flux has been much higher. The hypothesis of “coherent catastrophism” suggests large variations on shorter timescales. It postulates the existence of a “Taurid resonant swarm” (TRS) of debris associated with Comet Encke that is stabilized by Jupiter and in a 7:2 resonance with it. The hypothetical cluster orbits in the broad Taurid stream, which crosses Earth's orbit twice a year at its nodes. Whereas the most extreme and fanciful versions of coherent catastrophism in recent geologic history have been comprehensively refuted, the possibility of a significant component of coherent (time-dependent) risk, associated with non-random correlated events, remains. This paper incorporates recently published data from observational campaigns associated with the Taurid stream. There is no evidence for objects in the Taurid stream that are above the global catastrophe threshold, but the possibility of a few large objects and a significant population of objects the size of the Chelyabinsk or Tunguska bodies has not been eliminated. Eyewitness accounts and comparison of airburst models to ground truth suggest that the Tunguska object was a Beta Taurid. The Tunguska event is probably an outlier when compared to the size frequency distributions under stochastic assumptions, but if there is a significant coherent component it may be representative of events that take place far more frequently, and risk assessments may have underestimated the contribution from airbursts. If so, the Earth will experience increased risk from objects this size, peaking in November 2032 and June 2036. We recommend targeted survey campaigns during these hypothetical TRS node crossings to quantify the population, search for potentially hazardous objects, and identify imminent impactors.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Paleotribological models using preserved fossil tissue properties reveal functional significance of Eurasian mammoth dental evolution

Eurasian mammoths (Mammuthus) underwent substantial modifications in molar morphology as later-diverging species evolved progressively thinner enamel and increased enamel crest complexity. These features have been hypothesized to reduce whole-tooth wear and extend dental longevity as increasingly graze-dominated diets evolved within the lineage. This hypothesis has yet to be directly tested. Here, in this study, we developed an in-silico wear model using experimentally derived wear rates from fossil and extant proboscidean dental tissues. The models revealed that shifts in tissue topology do not affect whole-tooth wear rate, as inverse trends in lamellar frequency and enamel thickness preserve a consistent surface enamel area fraction; the determining factor of wear. Rather, topological shifts produce a wear-emergent secondary occlusal surface with greater numbers of triturating crests that create a regular, low-relief, file-like shearing pavement. These changes in occlusal architecture likely directly impacted the mastication capacity of Mammuthus dentitions, facilitating their dietary expansion to incorporate fibrous, lower-nutrient graze.

Dental wear↗

DOE OSTI2025

Spectral distortions to momentum and scalar exchanges by non-turbulent motion and patchy landscape variability

Modifications to the spectra of turbulent velocity and scalars and co-spectra of vertical fluxes of momentum and scalars due to patchy landscape heterogeneity and non-stationarity are explored for a Mediterranean ecosystem. About 9 months of high frequency measurements of the three velocity components, water vapor concentration, carbon dioxide concentration, and air temperature were analyzed for different seasons (spring/summer) and prevalent wind directions (southeast/northwest). The two wind directions sampled a contrast of clumped and patchy landscape comprised of olive trees (southeast) and wall bounded flow disturbed by the presence of few upwind trees (northwest). The measured spectra and co-spectra were also compared to theoretical scaling forms from stationary, planar homogeneous flow, in the absence of subsidence as derived from the Kansas experiment. To assess the role of low frequency non-turbulent motion on the spectral and co-spectral content, a 5-min Fourier cutoff was introduced and the analysis was limited to near-neutral conditions where the boundary layer depth is shallow compared to its unstable counterpart. It was shown that the velocity statistics were not appreciably impacted by the low-frequency motion causing non-stationarity. Moreover, the turbulent scalar fluxes were also shown not to be significantly impacted by such low frequency motion. The scalar variances were impacted, especially the water vapor variance and its concomitant spectral shape. When the non-turbulent motion was filtered, the scalar spectra at low wavenumbers followed expectations from the so-called attached eddy hypothesis (i.e. exhibited a $k^{-1}_x$ scaling with $k_x$ defining the longitudinal wavenumber) applicable for near-neutral conditions. For momentum co-spectra, the canonical shapes from the Kansas experiment appear to describe well the measurements here and in both dominant directions and seasons with some adjustment to the integral time scales based on wind direction. For the scalar co-spectra, deviations from the Kansas experiment were prevalent. The most noticeable and surprising deviations were their slow decay with increased sampling frequency at inertial subrange scales. This slow decay was shown not to contribute appreciably to the overall scalar fluxes. At those fine scales, predictions from local isotropy were expected to hold. The scalar co-spectral deviations from local isotropy were then discussed using a simplified co-spectral budget model where scalar–scalar co-spectra naturally emerged and the interplay between landscape heterogeneity and a scale-dependent pressure-scalar de-correlation time was postulated. It is also envisaged that the findings here offer a preliminary template for analyzing eddy-covariance data in situations that deviate from ideal conditions, especially regarding low-frequency modulations of scalar spectra and vertical scalar flux co-spectra.

Canopy turbulence↗

DOE OSTI2025

Investigation of fuel film formation and soot emissions in a GDI engine during cold-start with Split-injection strategies

This study investigates the impact of fuel-film formation on engine-out soot emissions in a gasoline direct injection (GDI) engine under cold-start conditions. Split-injection strategies were applied by varying the number of injections, injection duration, and total fuel quantity to affect wall wetting and control the average in-cylinder equivalence ratio. A combined experimental and numerical approach was employed to analyze fuel-film deposition, combustion efficiency, and engine-out soot and unburnt hydrocarbons (UHC) emissions. In particular, fuel film distribution estimated by means of non-reacting, 3-D, computational fluid dynamics (CFD) simulations, together with experimentally measured soot data, were used to investigate fuel film formation and its role in soot generation. In the experiments, a skip-fired engine control strategy was applied to mimic the transient nature of engine cold-start operation. The results indicate that, under the same total number of injections, increasing the average in-cylinder equivalence ratio through longer injection durations improves combustion stability, as indicated by the decrease of the coefficient of variation of IMEP n (Net Indicated Mean Effective Pressure) from 6.0 % to 0.6 %. However, this strategy leads to higher soot emissions, which increased by nearly an order of magnitude, primarily due to enhanced wall-film formation. In contrast, increasing the number of injections while maintaining a constant equivalence ratio significantly impacts fuel-film deposition and, consequently, soot emissions, with a fivefold reduction of the measured engine-out soot, decreasing from 3.5 mg to 0.7 mg. A soot-film correlation was developed and achieved a high coefficient of determination (r 2 = 0.95) and was further extended to account for spark timing effects. These findings confirm the effectiveness of split-injection for avoiding wall film formation and soot emissions, and the critical role of fuel film in soot generation, supporting the hypothesis that pool fires play a crucial role in contributing to soot formation under these cold-start conditions. In conclusion, the study also indicates the value of a predictive soot-film correlation for developing cold-start emission control strategies.

Engine Cold-start↗

DOE OSTI2024

Can we mitigate tropical cyclone formation using aerosols? A review of cyclogenesis and aerosol effects as a theoretical basis

Tropical cyclogenesis is a complex phenomenon, involving processes across multiple scales, with various theories proposed to explain its mechanisms. This paper provides an up-to-date summary of the established physical mechanisms and controlling factors of cyclogenesis. Understanding the nature of tropical cyclone formation is necessary to improve tropical cyclone forecasts and inform tropical cyclone mitigation strategies targeting early-stage intervention. Despite the disparities among theories, the critical role of persistent, intensified convection in tropical cyclone initiation is universally acknowledged. Therefore, our hypothesis is that interrupting convective development using aerosol injection is a potential strategy for mitigating tropical cyclone formation. Targetted injection of coarse and fine aerosols at the formation stage are two proposed potential approaches for mitigating tropical cyclones. These methods have completely different microphysical effects but each may ultimately interfere with the formation of the nascent cyclone. In conclusion, these potential interventions open new areas of further research, which are important and necessary to establish a solid scientific foundation for cyclogenesis mitigation.

Tropical cyclone formation↗

DOE OSTI2026

Spatiotemporal 4D Whole-cell Modeling of a Minimal Autotroph Reveals Central Carbon Metabolism Regulated Locally by Protein Megacomplexes via Post-translational Modifications under Light Disturbance

Photosynthetic microorganisms rely on multiple pathways in central carbon metabolism to adapt to fluctuating light and energy availability across diel cycles. Mechanistic insight into the regulatory dynamics of this adaptation requires integrating processes spanning disparate timescales, from rapid redox-dependent post-translational modifications (PTMs) to slower changes in protein expression and metabolic pathway usage. To address this complexity beyond genome-based inference and traditional modeling, we develop a whole-cell four-dimensional (3D + time) model of the marine cyanobacterium Prochlorococcus marinus MED4 that explicitly represents the spatial organization of enzymatic and molecular processes in central carbon metabolism under light perturbation. We employ a perturbation-based research design to experimentally generate time-series, multi-omics measurements that provide molecular descriptors and cryo-ET derived 3D segmented volumes as constraints for this dynamic 4D framework. The integration of experiments and modeling across defined light regimes enables quantitative validation of system-level responses and forecasting under distinct light disturbances. We test the hypothesis that light-dependent redox PTMs regulating the structural assembly of a protein megacomplex, the “dark complex,” modulate metabolic flux at a conserved regulatory node of the Calvin–Benson cycle (CBC) in cyanobacteria. Our model shows that subcellular spatial organization buffers rapid light-induced changes in thylakoid reaction rates, which are followed by redox-PTM-mediated sequestration or release of CBC enzymes in the dark complex, ultimately impacting carbon fixation dynamics within carboxysomes. Comparison with an equivalently parameterized well-mixed stochastic model demonstrates that post-translational regulation not only buffers transcriptional noise and diffusion-driven fluctuations but also stabilizes phenotypic outcomes, underscoring the importance of spatial heterogeneity in phenotypic robustness. This ability to probe adaptive, spatiotemporally resolved mechanisms in photosynthetic machinery and central carbon metabolism addresses a critical gap in genotype-to-phenotype inference and expands modeling and design capabilities for understudied or genetically intractable autotrophs such as P. marinus MED4.

Johnson, Connah G.↗

DOE OSTI2025

Insights into convergent evolution of cosexuality in liverworts from the Marchantia quadrata genome

Sex chromosomes are expected to coevolve with their respective sex, potentially disfavoring their co-occurrence as cosexuality evolves. This effect is expected to be stronger where sex chromosomes are restricted to one sex, such as in plants expressing sex in their haploid stage. We assess this hypothesis in liverworts with U/V sex chromosomes, ancestral dioicy, and several independent transitions to monoicy (cosexuality). We report the chromosome-level genome assembly of Marchantia quadrata, which recently evolved monoicy, and perform comparative genomic analyses with its dioicous relative M. polymorpha. We find that monoicy evolved via retention of the V chromosome as a small ninth chromosome, complete loss of the U chromosome, and translocation of key U-linked genes to autosomes, among which the major sex-determining gene (Feminizer) acquired environmental/developmental regulation. Our findings parallel recent observations on Ricciocarpos natans, which evolved monoicy independently, suggesting genetic constraints that may make transitions to monoicy predictable in liverworts.

Potente, Giacomo↗

DOE OSTI2025

Understanding, inhibiting, and engineering membrane transporters with high-throughput mutational screens

Promiscuous membrane transporters play vital roles across domains of life, mediating the uptake and efflux of structurally and chemically diverse substrates. Although many transporter structures have been solved, the fundamental rules of polyspecific transport remain inscrutable. In recent years, high-throughput genetic screens have solidified as powerful tools for comprehensive, unbiased measurements of variant function and hypothesis generation, but have had infrequent application and limited impact in the transporter field. In this primer, we describe the principles of high-throughput screening methods available for studying polyspecific transporters and comment on the necessity and potential of high-throughput methods for deciphering these transporters in particular. We present several screening approaches which could provide a fundamental understanding of the molecular basis of function and promiscuity in transporters. Here, we further posit how this knowledge can be leveraged to design inhibitors that combat multidrug resistance and engineer transporters as needed tools for synthetic biology and biotechnology applications.

EPIs↗

DOE OSTI2025

Real-fluid behavior in rapid compression machines: Does it matter?

Rapid compression machines (RCMs) have been extensively used to quantify fuel autoignition chemistry and validate chemical kinetic models at high-pressure conditions. Historically, the analyses of experimental and modeling RCM autoignition data have been conducted based on the adiabatic core hypothesis with ideal gas assumption, where real-fluid behavior has been completely overlooked, though this might be significant at common RCM test conditions. Here, this work presents a first-of-its-kind study that addresses two significant but overlooked questions for autoignition studies within RCMs in the fundamental combustion community: (i) experiment-wise, can unaccounted-for real-fluid behavior in RCMs affect the interpretation and analysis of RCM experimental data? and (ii) simulation-wise, can unaccounted-for real-fluid behavior in RCMs affect RCM autoignition modeling and the validation of chemical kinetic models? To this end, theories for real-fluid isentropic change are newly proposed and derived based on high-order Virial EoS, and are further incorporated into an effective-volume real-fluid autoignition modeling framework newly developed for RCMs. With detailed analyses, the strong real-fluid behavior in representative RCM tests is confirmed, which can greatly influence the interpretation of RCM autoignition experiments, particularly the determination of end-of-compression temperature and evolution of the adiabatic core in the reaction chamber. Furthermore, real-fluid RCM modeling results reveal that considerable error can be introduced into simulating RCM autoignition experiments when following the community-wide accepted effective-volume approach by assuming ideal-gas behavior, which can be as high as 64% in the simulated ignition delay time at compressed pressure of 125 bar and lead to contradictory validation results of chemical kinetic models. Therefore, we recommend the community to adopt frameworks with real-fluid behavior fully accounted for (e.g., the one developed in this study) to analyze and simulate past and future RCM experiments, so as to avoid misinterpretation of RCM autoignition experiments and eliminate the potential errors that can be introduced into the simulation results with the existing RCM modeling frameworks.

High-order Virial equation of state↗

DOE OSTI2025

Impact of amorphous pockets on displacement damage evolution in silicon

Silicon has long been known to exhibit amorphization in response to heavy particle bombardment. For doses below the total amorphization threshold, partial amorphization is observed in the form of scattered amorphous pockets. While extensive research has gone into modeling the formation and evolution of amorphous pockets in response to irradiation, no studies yet investigate their impact on the evolution of other damage such as interstitial supersaturation and clustering. In this study, we survey the impact of amorphous pockets on defect evolution in silicon when treated as static sinks. MD is first used to show that amorphous pockets provide energetically favorable sites for point defects relative to the crystalline bulk, supporting the hypothesis that they act as sinks. A 0-D cluster dynamics model is then constructed, taking an interstitial clustering model from the literature and including amorphous pockets as a sink species. We conduct our survey for temperatures between 30 and 400 °C and sink strengths between 1 to 6 x 10 10 cm −2 . Both implantation- and radiation-induced damage states are investigated using interstitial and vacancy concentrations as initial condition variables. We find that, due to the differing migration rates of the interstitial and the vacancy, amorphous pockets have a non-monotonic impact on the final damage state depending on the effective sink strength of the amorphous pockets, resulting in increased damage formation in regimes of intermediate amorphization. In conclusion, this result emphasizes the important role of amorphous pockets in governing the evolution of damage in partially amorphized crystalline materials.

36 MATERIALS SCIENCE↗