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DOE OSTI2026

Interplay of Quantum Size Effect and Tensile Strain on Surface Morphology of β-Sn(100) Islands

The quantum size effect (QSE) and strain effect are two key factors influencing the surface morphology of thin films, which can increase film surface roughness through QSE-induced thickness oscillation and strain-induced island formation, respectively. Surface roughness usually manifests in the early stages of film growth and diminishes beyond a critical thickness. In this work, we employ molecular beam epitaxy (MBE) to grow β-Sn(100) islands with varying thickness N on bilayer graphene-terminated 6H-SiC(0001) substrates. Scanning tunneling microscopy and spectroscopy measurements reveal an inverse surface roughness effect that highlights the interplay of QSE and misfit strain in shaping the surface morphology of β-Sn(100) islands. For N ≤ 10, the islands exhibit flat surfaces, while for N ≥ 26, the island surfaces become corrugated and patterned. For the intermediate range, i.e., 12 ≤ N ≤ 24, both flat and patterned surfaces coexist, with the percentage coverage of the patterned surface oscillating as a function of N. By performing density functional theory calculations, we demonstrate that the unusual surface pattern evolution in our MBE-grown β-Sn(100) islands is a result of the interplay between QSE-induced surface roughing and tensile strain-induced smoothening effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

A deep learning-based direct forecasting of CO 2 plume migration

Accurate and timely forecasts of CO 2 plume evolution in geological reservoirs are crucial for CO 2 migration detection, leakage risk assessment, and operation decision support. Conventional forecasting usually adopts a two-step strategy, first calibrating reservoir model parameters against observations using iterative inverse modeling (or history matching) and then applying the calibrated model for predictions. This method impedes real-time forecasts due to the heavy computational demand in inverse modeling and may suffer from poor prediction accuracy because of the limited observation data. In this work, we propose a deep learning-based latent space mapping framework to forecast CO 2 plume migration directly by avoiding the inverse modeling. We first use the convolutional autoencoder to map the high-dimensional complex plume extents onto low-dimensional latent space. Next, we use neural networks to learn the relationship between the observation variables and the prediction latent variables. And then for given observation data, we infer the prediction values directly. This one-step direct forecasting is computationally efficient which requires a few number of parallelizable reservoir simulations and it can provide accurate predictions with limited observations by learning the observation-prediction relationship in the reduced dimension. Therefore, our proposed method enables an in-time forecast of dynamic CO 2 plume distributions. In this work, we demonstrate the effectiveness and accuracy of our method in predicting the CO 2 plume migration using four metrics such as plume area, centroid movement distance, and plume spreading in the primary and secondary directions. And the spatio-temporal evolution patterns of plume migration under diverse geological complexities are also accurately quantified.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Crushing behaviors of unidirectional carbon fiber reinforced plastic composites under dynamic bending and axial crushing loading

The dynamic crushing characteristics of unidirectional carbon fiber reinforced plastic composites under two loading types, dynamic three-point bending and axial crushing, are investigated by experiment and finite element simulation. Hat section samples with two different layup orientations are tested at various impact velocities to investigate its effects. The experiment results show that delamination plays a critical role in dynamic bending deformation. Different layup orientations lead to similar crushing bending behaviors, but remarkable variations in delamination pattern evolutions. In contrast, layup orientation exerts more significant effects on failure modes and energy absorption in axial crushing. A finite element model with multiple layers of thick shell element and cohesive element is established, and simulations are performed for both dynamic three-point bending and axial crushing. The model can capture the crushing behaviors in the two loading types reasonably well. The damage evolution and energy absorption through various mechanisms at different loading conditions are discussed.

42 ENGINEERING↗

DOE OSTI2023

Decoding the flow evolution in Au+Au reactions at 1.23 A GeV using hadron flow correlations and dileptons

We investigate the development of the directed, v 1 , and elliptic flow, v 2 , in heavy ion collisions in mid-central Au+Au reactions at E lab = 1.23A GeV. We demonstrate that the elliptic flow of hot and dense matter is initially positive (v 2 >0) due to the early pressure gradient. This positive v 2 transfers its momentum to the spectators, which leads to the creation of the directed flow v 1 . In turn, the spectator shadowing of the in-plane expansion leads to a preferred decoupling of hadrons in the out-of-plane direction and results in a negative v 2 for the observable final state hadrons. We propose a measurement of v 1 −v 2 flow correlations and of the elliptic flow of dileptons as methods to pin down this evolution pattern. The elliptic flow of the dileptons allows then to determine the early-state EoS more precisely, because it avoids the strong modifications of the momentum distribution due to shadowing seen in the protons. This opens the unique opportunity for the HADES and CBM collaborations to measure the Equation-of-State directly at 2-3 times nuclear saturation density.

Reichert, Tom↗

DOE OSTI2024

Deciphering the Role of Total Water Storage Anomalies in Mediating Regional Flooding

Regional floods result from various flood generation mechanisms. Traditional analyses mainly link flooding to extreme rainfall, with limited input from soil moisture. Total water storage (TWS) is a holistic measure of basin wetness, including additional storage components from surface water, snow, and groundwater. Utilizing a new 5-day Gravity Recovery and Climate Experiment and its Follow On (GRACE(-FO)) data set, we investigated the linkage between short-term TWS anomaly (TWSA) and regional flooding. The 5-day TWSA solutions revealed flood signals missed by monthly TWSA solutions. Global basins exhibit distinct storage-discharge co-evolution patterns, offering new insights into flood mechanisms and propensity. Our bivariate event analyses show the annual maximum river discharges co-occur more often with the TWSA maxima than with precipitation in many basins. Further analyses revealed TWSA's time-lagged effect on river discharge, particularly in basins susceptible to floods triggered by saturation-excess runoff. The 5-day TWSA provides a new source of information for enhancing global flood preparedness.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The GAPS programme at TNG

Neptunes represent one of the main types of exoplanets and have chemical-physical characteristics halfway between rocky and gas giant planets. Therefore, their characterization is important for understanding and constraining both the formation mechanisms and the evolution patterns of planets. We investigate the exoplanet candidate TOI-1422 b, which was discovered by the TESS space telescope around the high proper-motion G2 V star TOI-1422 (V = 10.6 mag), 155 pc away, with the primary goal of confirming its planetary nature and characterising its properties. We monitored TOI-1422 with the HARPS-N spectrograph for 1.5 yr to precisely quantify its radial velocity (RV) variation. We analyse these RV measurements jointly with TESS photometry and check for blended companions through high-spatial resolution images using the AstraLux instrument. We estimate that the parent star has a radius of R$_\star$ = 1.019 -0.013 +0.014 R ⊙ , and a mass of M$_\star$ = 1.019 -0.013 +0.014 M ⊙ . Our analysis confirms the planetary nature of TOI-1422 b and also suggests the presence of a Neptune-mass planet on a more distant orbit, the candidate TOI-1422 c, which is not detected in TESS light curves. The inner planet, TOI-1422 b, orbits on a period of P b = 12.9972 ± 0.0006 days and has an equilibrium temperature of T eq,b = 867 ± 17 K. With a radius of R b = 3.96 -0.11 +0.13 R ⊕ , a mass of M b = 9.0 -2.0 +2.3 M ⊕ and, consequently, a density of ρ b = 0.795 -0.235 +0.290 g cm -3 , it can be considered a warm Neptune-sized planet. Compared to other exoplanets of a similar mass range, TOI-1422 b is among the most inflated, and we expect this planet to have an extensive gaseous envelope that surrounds a core with a mass fraction around 10% – 25% of the total mass of the planet. The outer non-transiting planet candidate, TOI-1422 c, has an orbital period of P c = 29.29 -0.20 +0.21 days, a minimum mass, M c sin i, of 11.1 -2.3 +2.6 M ⊕ , an equilibrium temperature of T eq,c = 661 ± 13 K and, therefore, if confirmed, could be considered as another warm Neptune.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Medium-assisted enhancement of χ c 1 ( 3872 ) production from small to large colliding systems

Studies of exotic hadrons such as the χ c 1 ( 3872 ) state provide crucial insights into the fundamental force governing the strong interaction dynamics, with an emerging frontier to investigate their production in high energy collisions where a partonic medium is present. The latest experimental measurements from the Large Hadron Collider show an intriguing evolution pattern of the χ c 1 ( 3872 ) -to- ψ ( 2 S ) yield ratio from proton-proton collisions with increasing multiplicities toward proton-lead and lead-lead collisions. Here we propose a mechanism of medium-assisted enhancement for the χ c 1 ( 3872 ) production, which competes with the more conventional absorption-induced suppression and results in a nonmonotonic trend from small to large colliding systems. Realistic simulations from this model offer a quantitative description of all available data. Predictions are made for the centrality dependence of this observable in PbPb collisions as well as for its system-size dependence from OO and ArAr to XeXe and PbPb collisions. In both cases, a nonmonotonic behavior emerges as the imprint of the competition between enhancement and suppression and can be readily tested by future data. Published by the American Physical Society 2024

Physics↗

DOE OSTI2023

Machine-learning-assisted analysis of transition metal dichalcogenide thin-film growth

In situ reflective high-energy electron diffraction (RHEED) is widely used to monitor the surface crystalline state during thin-film growth by molecular beam epitaxy (MBE) and pulsed laser deposition. With the recent development of machine learning (ML), ML-assisted analysis of RHEED videos aids in interpreting the complete RHEED data of oxide thin films. The quantitative analysis of RHEED data allows us to characterize and categorize the growth modes step by step, and extract hidden knowledge of the epitaxial film growth process. In this study, we employed the ML-assisted RHEED analysis method to investigate the growth of 2D thin films of transition metal dichalcogenides (ReSe2) on graphene substrates by MBE. Principal component analysis (PCA) and K-means clustering were used to separate statistically important patterns and visualize the trend of pattern evolution without any notable loss of information. Using the modified PCA, we could monitor the diffraction intensity of solely the ReSe2 layers by filtering out the substrate contribution. These findings demonstrate that ML analysis can be successfully employed to examine and understand the film-growth dynamics of 2D materials. Further, the ML-based method can pave the way for the development of advanced real-time monitoring and autonomous material synthesis techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Building and experimenting with an agent-based model to study the population-level impact of CommunityRx, a clinic-based community resource referral intervention

CommunityRx (CRx), an information technology intervention, provides patients with a personalized list of healthful community resources (HealtheRx). In repeated clinical studies, nearly half of those who received clinical “doses” of the HealtheRx shared their information with others (“social doses”). Clinical trial design cannot fully capture the impact of information diffusion, which can act as a force multiplier for the intervention. Furthermore, experimentation is needed to understand how intervention delivery can optimize social spread under varying circumstances. To study information diffusion from CRx under varying conditions, we built an agent-based model (ABM). This study describes the model building process and illustrates how an ABM provides insight about information diffusion through in silico experimentation. To build the ABM, we constructed a synthetic population (“agents”) using publicly-available data sources. Using clinical trial data, we developed empirically-informed processes simulating agent activities, resource knowledge evolution and information sharing. Using RepastHPC and chiSIM software, we replicated the intervention in silico, simulated information diffusion processes, and generated emergent information diffusion networks. The CRx ABM was calibrated using empirical data to replicate the CRx intervention in silico. We used the ABM to quantify information spread via social versus clinical dosing then conducted information diffusion experiments, comparing the social dosing effect of the intervention when delivered by physicians, nurses or clinical clerks. The synthetic population (N = 802,191) exhibited diverse behavioral characteristics, including activity and knowledge evolution patterns. In silico delivery of the intervention was replicated with high fidelity. Large-scale information diffusion networks emerged among agents exchanging resource information. Varying the propensity for information exchange resulted in networks with different topological characteristics. Community resource information spread via social dosing was nearly 4 fold that from clinical dosing alone and did not vary by delivery mode. This study, using CRx as an example, demonstrates the process of building and experimenting with an ABM to study information diffusion from, and the population-level impact of, a clinical information-based intervention. While the focus of the CRx ABM is to recreate the CRx intervention in silico, the general process of model building, and computational experimentation presented is generalizable to other large-scale ABMs of information diffusion.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1977

Geomorphic and landform survey of Northern Appennine Range (NAR)

The author has identified the following significant results. An approach to landslide hazard detection was developed through the analysis of satellite imagery (LANDSAT 2) showing many landslide areas that occur on marine silts and clays in northern Appennine Range in Italy. A landslide risk score was given for large areas by narrowing and extending well defined areas, whose behavior and reflectivity variation was due to upper surface changes. Results show that this methodology allows evolution pattern of clay outflows to be distinguished.

Marino, C. M.↗

NASA NTRS1988

A physical model for earthquakes. I - Fluctuations and interactions. II - Application to southern California

The idea that earthquakes represent a fluctuation about the long-term motion of plates is expressed mathematically through the fluctuation hypothesis, under which all physical quantities which pertain to the occurance of earthquakes are required to depend on the difference between the present state of slip on the fault and its long-term average. It is shown that under certain circumstances the model fault dynamics undergo a sudden transition from a spatially ordered, temporally disordered state to a spatially disordered, temporally ordered state, and that the latter stages are stable for long intervals of time. For long enough faults, the dynamics are evidently chaotic. The methods developed are then used to construct a detailed model for earthquake dynamics in southern California. The result is a set of slip-time histories for all the major faults, which are similar to data obtained by geological trenching studies. Although there is an element of periodicity to the events, the patterns shift, change and evolve with time. Time scales for pattern evolution seem to be of the order of a thousand years for average recurring intervals of about a hundred years.

Rundle, John B.↗

NASA NTRS1992

Three-dimensional convection of an infinite-Prandtl-number compressible fluid in a basally heated spherical shell

A numerical investigation is conducted of the effect of compressibility on 3D thermal convection in a basally heated highly viscous fluid spherical shell (representing the earth's mantle). It was found that compressibility has little effect on the spatial structure of steady convection when the superadiabatic temperature drop across the shell, Delta T(sa), is comparable to a characteristic adiabatic temperature. When the Delta T(sa) is about an order of magnitude smaller than the adiabatic temperature, compressibility effect is significant. It is shown that compressibility affects the pattern evolution of the irregular solutions; fewer upwelling plumes are produced with increasing compressibility.

Bercovici, David↗

NASA NTRS1994

Is HL Tauri and FU Orionis system in quiescence?

A recent Nobeyama map of HL Tau reveals that gas is infalling in a flattened region approximately 1400 AU around the central star. The apparent motion of the gas provides the necessary condition for the formation of a Keplerian disk with a radius comparable to the size of the primordial solar nebula. The inferred mass infall rate onto the disk is approximately equal to 5 x 10(exp -6) solar mass/yr, which greatly exceeds the maximum estimate of the accretion rate onto the central star (approximately 7 x 10(exp -7) solar mass/yr). Consequently, mass must currently be accumulating in the disk. The estimated age and disk mass of HL Tau suggest that the accumulated matter has been flushed repeatedly on a timescale less than 10(exp 4) yr. Based on the similarites between their evolution patterns, we propose that HL Tau is an FU Orionis system in quiescence. In addition to HL Tau, 14 out of 86 pre-main-sequence stars in the Taurus-Auriga dark clouds have infrared luminosities much greater than their otherwise normal extinction-corrected stellar luminosities. These sources also tend to have flat spectra which may be due to the reprocessing of radiation by dusty, flattened, collapsing envelopes with infall rates a few 10(exp -6) solar mass/yr. Such rates are much larger than estimated central accretion rates for these systems, which suggests that mass must also be accumulating in these disks. If these sources are FU Orionis stars in quiescence, similar to HL Tau, their age and relative abundance imply that the FU Orionis phase occurs over a timescale of approixmately 10(exp 5) yr, and the quiescent phase between each outburst lasts approximately 10(exp 3) =10(exp 4) yr. These inferred properties are compatible with the scenario that FU Orionis outbursts are regulated by a thermal instability in the inner region of the disk.

Lin, D. N. C.↗

NASA NTRS1996

Turbulent Compressible Convection with Rotation: Flow Structure and Evolution - Part 1

The effects of Coriolis forces on compressible convection are studied using three-dimensional numerical simulations carried out within a local modified f-plane model. The physics is simplified by considering a perfect gas occupying a rectilinear domain placed tangentially to a rotating sphere at various latitudes, through which a destabilizing heat flux is driven. The resulting convection is considered for a range of Rayleigh, Taylor, and Prandtl (and thus Rossby) numbers, evaluating conditions where the influence of rotation is both weak and strong. Given the computational demands of these high-resolution simulations, the parameter space is explored sparsely to ascertain the differences between laminar and turbulent rotating convection. The first paper in this series examines the effects of rotation on the flow structure within the convection, its evolution, and some consequences for mixing. Subsequent papers consider the large-scale mean shear flows that are generated by the convection, and the effects of rotation on the convective energetics and transport properties. It is found here that the structure of rotating turbulent convection is similar to earlier nonrotating studies, with a laminar, cellular surface network disguising a fully turbulent interior punctuated by vertically coherent structures. However, the temporal signature of the surface flows is modified by inertial motions to yield new cellular evolution patterns and an overall increase in the mobility of the network. The turbulent convection contains vortex tubes of many scales, including large-scale coherent structures spanning the full vertical extent of the domain involving multiple density scale heights. Remarkably, such structures align with the rotation vector via the influence of Coriolis forces on turbulent motions, in contrast with the zonal tilting of streamlines found in laminar flows. Such novel turbulent mechanisms alter the correlations which drive mean shearing flows and affect the convective transport properties. In contrast to this large-scale anisotropy, small-scale vortex tubes at greater depths are randomly orientated by the rotational mixing of momentum, leading to an increased degree of isotropy on the medium to small scales of motion there. Rotation also influences the thermodynamic mixing properties of the convection. In particular, interaction of the larger coherent vortices causes a loss of correlation between the vertical velocity and the temperature leaving a mean stratification which is not isentropic.

Brummell, Nicholas H.↗

NASA NTRS1998

Pulse Shape Evolution, HER X-1

This study focuses on the pulse shape evolution and spectral properties of the X-ray binary Her X-1 with regard to the well known 35-day cycle of Her X-1. A follow-up set of RXTE observations has been conducted in RXTE AO-2 phase and the two observation sets are being analyzed together. We presented results of early analysis of pulse shape evolution in "Proceedings of the Fourth Compton Symposium." More advanced analysis was presented at the HEAD meeting in November, 1997 in Estes Park, Colorado. A related study of the 35-day cycle using RXTE/ASM data, which laid out the overall picture within which the more detailed PCA observations could be placed has also been conducted. The results of this study have been published in The Astrophysical Journal, vol. 510, 974. A pair of papers on the detailed pulse evolution and the spectral/color evolution are currently being prepared for publication. Some of the significant results of this study have been a confirmation of the detailed pulse profile changes at the end of the Main High state in Her X-1 first observed by GINGA, observations of the pulse evolution in several Short High states which agree with the pulse evolution pattern predicted using a disk occultation model in the PhD Thesis of Scott 1993, observation of a systematic lengthening of the eclipse egress during the Main High state of the 35-day phase and observation of a new type of extended eclipse ingress during which pulsations cease to observed during the Short High state.

VanParadijs, Johannes A.↗

NASA NTRS1998

A Study of Pulse Shape Evolution and X-Ray Reprocessing in Her X-1

This study focused on the pulse shape evolution and spectral properties of the X-ray binary Her X-1 with regard to the well known 35-day cycle of Her X-1. A follow-up set of RXTE observations has been conducted in RXTE AO-2 phase and the two observation sets are being analyzed together. We presented results of early analysis of pulse shape evolution in "Proceedings of the Fourth Compton Symposium". More advanced analysis was presented at the HEAD meeting in November, 1997 in Estes Park, Colorado. A related study of the 35-day cycle using RXTE/ASM data, which laid out the overall picture within which the more detailed PCA observations could be placed has also been conducted. The results of this study have been published. A pair of papers on the detailed pulse evolution and the spectral/color evolution are currently being prepared for publication. Some of the significant results of this study have been a confirmation of the detailed pulse profile changes at the end of the Main High state in HerX-1 first observed by GINGA, observations of the pulse evolution in several Short High states which agree with the pulse evolution pattern predicted using a disk occultation model, observation of a systematic lengthening of the eclipse egress during the Main High state of the 35-day phase and observation of a new type of extended eclipse ingress during which pulsations cease to observed during the Short High state.

Cushman, Paula P.↗

NASA NTRS1999

Observations of GRB 990123 by the Compton Gamma Ray Observatory

GRB 990123 was the first burst from which simultaneous optical, X-ray, and gamma-ray emission was detected; its afterglow has been followed by an extensive set of radio, optical, and X-ray observations. We have studied the gamma-ray burst itself as observed by the Compton Gamma Ray Observatory detectors. We find that gamma-ray fluxes are not correlated with the simultaneous optical observations and that the gamma-ray spectra cannot be extrapolated simply to the optical fluxes. The burst is well fitted by the standard four-parameter GRB function, with the exception that excess emission compared with this function is observed below approx. 15 keV during some time intervals. The burst is characterized by the typical hard-to-soft and hardness-intensity correlation spectral evolution patterns. The energy of the peak of the vf (sub v), spectrum, E (sub p), reaches an unusually high value during the first intensity spike, 1470 plus or minus 110 keV, and then falls to approx. 300 keV during the tail of the burst. The high-energy spectrum above approx. 1 MeV is consistent with a power law with a photon index of about -3. By fluence, GRB 990123 is brighter than all but 0.4% of the GRBs observed with BATSE (Burst and Transient Source Experiment), clearly placing it on the -3/2 power-law portion of the intensity distribution. However, the redshift measured for the afterglow is inconsistent with the Euclidean interpretation of the -3/2 power law. Using the redshift value of greater than or equal to 1.61 and assuming isotropic emission, the gamma-ray energy exceeds 10 (exp 54) ergs.

Briggs, M. S.↗