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Yarkovsky Drift Detections for 247 Near-Earth Asteroids

The Yarkovsky effect is a thermal process acting upon the orbits of small celestial bodies, which can cause these orbits to slowly expand or contract with time. The effect is subtle (〈da/dt〉∼10{sup −4} au My{sup −1} for a 1 km diameter object) and is thus generally difficult to measure. We analyzed both optical and radar astrometry for 600 Near-Earth Asteroids (NEAs) for the purpose of detecting and quantifying the Yarkovsky effect. We present 247 NEAs with measured drift rates, which is the largest published set of Yarkovsky detections. This large sample size provides an opportunity to examine the Yarkovsky effect in a statistical manner. In particular, we describe two independent population-based tests that verify the measurement of Yarkovsky orbital drift. First, we provide observational confirmation for the Yarkovsky effect’s theoretical size dependence of 1/D, where D is diameter. Second, we find that the observed ratio of negative to positive drift rates in our sample is 2.34, which, accounting for bias and sampling uncertainty, implies an actual ratio of 2.7{sub −0.7}{sup +0.3}. This ratio has a vanishingly small probability of occurring due to chance or statistical noise. The observed ratio of retrograde to prograde rotators is two times lower than the ratio expected from numerical predictions from NEA population studies and traditional assumptions about the sense of rotation of NEAs originating from various main belt escape routes. We also examine the efficiency with which solar energy is converted into orbital energy and find a median efficiency in our sample of 12%. We interpret this efficiency in terms of NEA spin and thermal properties.

79 ASTRONOMY AND ASTROPHYSICS↗

M3SF-25LL010302052 - Radionuclide Interaction with Hydrothermally Altered Repository Materials

This progress report (Level 3 Milestone Number M3SF-25LL010302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline Host Rock Properties & Processes - LLNL Number SF-25LL01030205. Observed changes in radionuclide sorption after bentonite/clay heating have implications for radionuclide diffusive transport through engineered barriers and must be considered when designing waste disposal repositories. Recent research performed at Los Alamos National Laboratory (LANL) has provided key insights regarding the hydrothermal alteration behavior of bentonite backfill in the presence of repository materials (steel, concrete, etc.). We are examining how this mineral alteration affects retardation behavior of a suite of radionuclides of interest to repository performance assessment. Sorption experiments and data analysis for 233 U were initiated in FY24 following earlier experiments performed on 243 Am, 90 Sr, 137 Cs. In FY25, we completed the 233 U study and initiated and completed a study of 237 Np sorption. Below, we summarize the results and potential impacts of hydrothermal alteration on radionuclide retardation and assess the importance of this process to radionuclide migration from a GHRDC. We also use statistical tools (i.e. PCA) to help us determine the major drivers in affecting changes in measured Kd values induced by hydrothermal alteration. These experiments also allow us to test the predictive ability of our component additivity approach to surface complexation and ion exchange. Our guiding hypothesis is that a robust surface complexation/ion exchange model and associated database can effectively predict changes in radionuclide sorption behavior resulting from the hydrothermal alteration of mineralogy in a repository near field. In November 2024 the paper “Selenium interaction with iron minerals: Quantitative comparison of sorption and coprecipitation impacts on mobility” was published in Applied Geochemistry. A short update of results to date is presented below. In FY25, we also actively supported the DITUSC project, which is part of the EURADII initiative, as associate partners. We are executing the Migration2025 conference and support associated the NEA-TDB and Thermochimie workshops that will provide critical international engagements and develop consensus and synergy in thermodynamics as it relates to supporting the US nuclear waste repository program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Combining New Satellite Tools and Models to Examine Role of Mesoscale Interactions in Formation and Intensification of Tropical Cyclones

The objective of this research is to start filling the mesoscale gap to improve understanding and probability forecasts of formation and intensity variations of tropical cyclones. Sampling by aircraft equipped to measure mesoscale processes is expensive, thus confined in place and time. Hence we turn to satellite products. This paper reports preliminary results of a tropical cyclone genesis and early intensification study. We explore the role of mesoscale processes using a combination of products from TRMM, QuikSCAT, AMSU, also SSM/I, geosynchronous and model output. Major emphasis is on the role of merging mesoscale vortices. These initially form in midlevel stratiform cloud. When they form in regions of lowered Rossby radius of deformation (strong background vorticity) the mesoscale vortices can last long enough to interact and merge, with the weaker vortex losing vorticity to the stronger, which can then extend down to the surface. In an earlier cyclongenesis case (Oliver 1993) off Australia, intense deep convection occurred when the stronger vortex reached the surface; this vortex became the storm center while the weaker vortex was sheared out as the major rainband. In our study of Atlantic tropical cyclones originating from African waves, we use QuikSCAT to examine surface winds in the African monsoon trough and in the vortices which move westward off the coast, which may or may not undergo genesis (defined by NHC as reaching TD, or tropical depression, with a west wind to the south of the surface low). We use AMSU mainly to examine development of warm cores. TRMM passive microwave TMI is used with SSM/I to look at the rain structure, which often indicates eye formation, and to look at the ice scattering signatures of deep convection. The TRMM precipitation radar, PR, when available, gives precipitation cross sections. So far we have detailed studies of two African-origin cyclones, one which became severe hurricane Floyd 1999, and the other reached TD2 in June 2000 and then died out. The atmosphere off West African is dry and stable. It becomes less so between June and September, as the SST and convection heat up. QuikSCAT shows the African monsoon trough and shear zone extend westward over the ocean to nearly 30 degrees West. The evidence is strong that the two cyclones had in common multiple midlevel mergers, which extended to the surface keeping the surface vortex strong. These continued until both systems were designated TD's by NHC. In the June 2000 case, the main reason for failure was the lower SST and dry, stable atmosphere. This is shown by the comparison of the equivalent potential temperature maps and profiles with those from pre-Floyd. In the vortex which became Floyd, QuikSCAT shows continuous importation of high theta e (warm, moist) air from the south. From September 2-8, this air flowed around the vortex center, building up a high theta-e pool to the north. Then late on September 9, a 100-km wide jet of high theta-e air penetrated the vortex core, a major convective burst' was observed, and an intensifying, more elevated warm core was seen on AMSU. Rapid pressure fall and wind intensification were underway by 0000 UTC on September 10. Floyd became a Hurricane at 1200 UTC on Sept 10, 1999, with successive convective bursts running the hurricane thermodynamic engine by intensifying the warm core. TD2 was a strong African vortex, sustained by moderate convection (up to about 12.5 km) offshore of Africa. It peaked on June 23, showing an apparent "eye" on passive microwave composites. However, it could not assemble the ingredients for a convective burst. Thus it failed to get the thermodynamic hurricane engine going before it moved too far west of the region of lowered Rossby radius. By June 26, cloud systems were dying out. On June 25, a surface vortex was no longer seen on QuikSCAT, although one continued above the surface on model profiles until June 27. One of our main findings so far is showing the role of the mesoscale vortex interactions in sustaining some African vortices far out in to the mid Atlantic, where under adequate thermal/moisture conditions the hurricane heat engine can sometimes be started. We are working on similar studies of Cindy and Irene 1999. Cindy illustrates a case of wind shear working against an early-stage hurricane heat engine, while Irene formed from a Caribbean wave. An enormous value of combinations of satellite tools is that tropical cyclones can be studied in all parts of the global oceans where they occur. Detailed studies like ours are labor intensive but many statistical studies can be based on physical postulates developed. There are other new tools such as MODIS on TERRA of the Earth Observing System (EOS) which can be used to study the microphysics of tropical cyclones world wide, in particular to investigate the presence of mixed phase and the impact of atmospheric aerosols on the hydrometeor structure and rainfall from tropical cyclones.

Simpson, Joanne↗

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗

Ten Years of Cloud Optical and Microphysical Retrievals from MODIS

The MODIS cloud optical properties algorithm (MOD06/MYD06 for Terra and Aqua MODIS, respectively) has undergone extensive improvements and enhancements since the launch of Terra. These changes have included: improvements in the cloud thermodynamic phase algorithm; substantial changes in the ice cloud light scattering look up tables (LUTs); a clear-sky restoral algorithm for flagging heavy aerosol and sunglint; greatly improved spectral surface albedo maps, including the spectral albedo of snow by ecosystem; inclusion of pixel-level uncertainty estimates for cloud optical thickness, effective radius, and water path derived for three error sources that includes the sensitivity of the retrievals to solar and viewing geometries. To improve overall retrieval quality, we have also implemented cloud edge removal and partly cloudy detection (using MOD35 cloud mask 250m tests), added a supplementary cloud optical thickness and effective radius algorithm over snow and sea ice surfaces and over the ocean, which enables comparison with the "standard" 2.1 11m effective radius retrieval, and added a multi-layer cloud detection algorithm. We will discuss the status of the MOD06 algorithm and show examples of pixellevel (Level-2) cloud retrievals for selected data granules, as well as gridded (Level-3) statistics, notably monthly means and histograms (lD and 2D, with the latter giving correlations between cloud optical thickness and effective radius, and other cloud product pairs).

Platnick, Steven↗

Equilibrium distribution of point defects in Fe-Y-O as a typical representative of nanocluster-strengthened alloys

The statistical mechanic approach has been used to estimate the equilibrium defect distribution in a multiphase system by minimizing its free energy using microstructural characteristics and a finite set of defects obtained by first-principles calculations. Recently the approach was extended to take in consideration defects at the interface of the precipitate and matrix. Herein we apply the developed approach to the investigation of the stability of bcc Fe containing yttria, Y 2 O 3 , nanoclusters as a prototype of nanostructured ferritic alloys. It has been obtained that (100)Fe-O interface is unstable with respect to vacancies production. In a contrast to (100)Fe-O interface, the so called Klim interface is stable, i.e. local vacancy concentration at this interface at 600 K is below 10 -12 . It has been demonstrated that due to large defect formation energies the ODS particles are extremely stable and the main defect corresponds to Fe atoms substitute Y in Y 2 O 3 precipitate. Moreover, under thermodynamic equilibrium condition, the preexist vacancies in bulk Fe do not accumulate oxygen atom. The later observation not necessarily forbid the existence of a large amount of preexisting Fe vacancy - oxygen atom clusters at the initial stages of alloy formation far from equilibrium.

36 MATERIALS SCIENCE↗

Full Aerothermal Characterization of the 6- by 9-Foot Icing Research Tunnel (2019 Test)

A full aerothermal characterization of the NASA Glenn Icing Research Tunnel (IRT) was completed in August 2019. A mandatory maintenance period required the test entry to be separated into two phases: the first occurring in April 2019 and the second in August 2019. The hardware used during this test entry consisted of the 6-foot quick-check rake, 6-foot traversing rake, RTD array, and hot-wire rake. The 6-foot quick check rake collects static pressure, total pressure, total temperature, and flow angularity data along the centerline of the test section. The data from the 6-foot quick-check rake were used to generate test section calibration relationships for total and static pressure as well as implement statistical process control. The 6-foot traversing rake collects flow uniformity data across the test section for various flow parameters, such as static pressure, total pressure, and flow angularity. Total temperature flow uniformity data is mapped by the RTD array and is used to generate the test section calibration relationship for total temperature. The hot-wire rake measures turbulence intensity at three lateral locations and characterizes airspeed unsteadiness in the test section. The test entry resulted in updated calibration relationships and a full characterization of test section flow quality and flow uniformity in the IRT.

Wind↗

Scrambling Dynamics with Imperfections in a Solvable Model

We study how probes of quantum scrambling dynamics respond to two kinds of imperfections -- unequal forward and backward evolutions and decoherence -- in a solvable Brownian circuit model. We calculate a ``renormalized'' out-of-time-order correlator (ROTOC) in the model with $N$ qubits, and we show that the circuit-averaged ROTOC is controlled by an effective probability distribution in operator weight space which obeys a system of $N$ non-linear equations of motion. These equations can be easily solved numerically for large system sizes which are beyond the reach of exact methods. Moreover, for an operator initially concentrated on weight one $w_0=1$, we provide an exact solution to the equations in the thermodynamic limit of many qubits that is valid for all times, all non-vanishing perturbation strengths $p\gtrsim 1/\sqrt{N}$, and all decoherence strengths. We also show that a generic initial condition $w_0 >1$ leads to a metastable state that eventually collapses to the $w_0=1$ case after a lifetime $\sim \log(N/w_0)$. Our results highlight situations where it is still possible to extract the unperturbed chaos exponent even in the presence of imperfections, and we comment on the applications of our results to existing experiments with nuclear spins and to future scrambling experiments.

FOS: Physical sciences↗

Multiplexed characterization of rationally designed promoter architectures deconstructs combinatorial logic for IPTG-inducible systems

Abstract A crucial step towards engineering biological systems is the ability to precisely tune the genetic response to environmental stimuli. In the case of Escherichia coli inducible promoters, our incomplete understanding of the relationship between sequence composition and gene expression hinders our ability to predictably control transcriptional responses. Here, we profile the expression dynamics of 8269 rationally designed, IPTG-inducible promoters that collectively explore the individual and combinatorial effects of RNA polymerase and LacI repressor binding site strengths. We then fit a statistical mechanics model to measured expression that accurately models gene expression and reveals properties of theoretically optimal inducible promoters. Furthermore, we characterize three alternative promoter architectures and show that repositioning binding sites within promoters influences the types of combinatorial effects observed between promoter elements. In total, this approach enables us to deconstruct relationships between inducible promoter elements and discover practical insights for engineering inducible promoters with desirable characteristics.

59 BASIC BIOLOGICAL SCIENCES↗

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗

Nanotomography for Quantitative 3D Particle Reconstruction

Particulates are ubiquitous across fuel cycle operations and carry critical information about particle formation, processing, and potential proliferation-related activities. Traditional analytical techniques, including micro-Raman spectroscopy and standard electron microscopy, are often limited in spatial resolution or dimensionality, particularly when used to examine metallic or submicron-scale features. Understanding particle morphology, phase distribution, and internal porosity is essential for constraining formation conditions, thermodynamic environments, and material transport behavior. In this report, we demonstrate the application of plasma focused ion beam nanotomography to reconstruct micron-scale particulates at nanoscale resolution. Using high-resolution backscattered electron imaging and Avizo software, we obtained 3D reconstructions that enabled quantitative analysis of particle morphology, phase composition, and internal voids. Representative examples include a Ta particle with a large central void and a composite particle with embedded tetrahedral crystalline structures. These reconstructions reveal structural and compositional details that are inaccessible through conventional 2D imaging. The results demonstrate that nanotomography provides both qualitative and quantitative insights into particle formation and behavior. Using nanotomography, porosity and phase distributions can be quantified to inform models of particle density, transport, and solidification conditions. Beyond technical insights, the workflow developed here establishes a transferable capability for analyzing heterogeneous particles and has potential applications in bulk materials studies via x-ray computed tomography or other volumetric imaging modalities. Ongoing efforts are focused on optimizing the workflow to process multiple particles simultaneously, increasing throughput and statistical robustness. Overall, this work illustrates the power of nanotomography as a tool for connecting particulate morphology to formation mechanisms, composition, and transport, thereby strengthening analytical capabilities for nuclear forensics, fuel cycle analysis, and related scientific investigations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Relationships Between Mesoscale Convective System Properties and Midlevel Dynamic Perturbations

Abstract Past studies implicate dynamic anomalies operating on subsynoptic scales as a possible initiation source of summertime (July–August) mesoscale convective systems (MCSs) in the central United States during northwesterly flow regimes. To improve our understanding of warm season MCSs occurring over a variety of flow regimes, we track midlevel (600 hPa) vorticity perturbations (“MPs”) as 2D objects comprising wavelengths of 500–2,500 km over the central US from May–August of 2004–2021. We perform statistical analysis of relationships between metrics of MP objects (e.g., duration, size, intensity, and origin) and high‐resolution MCS precipitation characteristics (e.g., duration, total rainfall, rain coverage area, and motion) that occur while collocated with or in the absence of MPs to discern predictive capability of background dynamic features on storm precipitation potential. Although the majority of MPs collocated with MCS initiation occur during July–August, a significant number (40%) occur between May and June. Northwesterly flow MPs comprise a relative minority of our events, suggesting that MPs can affect MCSs across a variety of warm season flow regimes. MPs affecting MCSs initiated primarily over the high plains near the central Rockies. Only approximately 20% of tracked MCS initiation events were collocated with MPs, but these storms produced ∼25% greater lifetime rainfall and coverage area, and ∼29% more stratiform rain than non‐MP‐induced MCSs. In general, larger and more vigorous MPs resulted in more hydrologically impactful MCSs. The most directly attributable benefit to MCS initiation was from MP‐enhanced background vertical motion and thermodynamic instability (e.g., increased CAPE).

54 ENVIRONMENTAL SCIENCES↗

Cosmic Complexity

What explains the extraordinary complexity of the observed universe, on all scales from quarks to the accelerating universe? My favorite explanation (which I certainty did not invent) ls that the fundamental laws of physics produce natural instability, energy flows, and chaos. Some call the result the Life Force, some note that the Earth is a living system itself (Gaia, a "tough bitch" according to Margulis), and some conclude that the observed complexity requires a supernatural explanation (of which we have many). But my dad was a statistician (of dairy cows) and he told me about cells and genes and evolution and chance when I was very small. So a scientist must look for me explanation of how nature's laws and statistics brought us into conscious existence. And how is that seemll"!gly Improbable events are actually happening a!1 the time? Well, the physicists have countless examples of natural instability, in which energy is released to power change from simplicity to complexity. One of the most common to see is that cooling water vapor below the freezing point produces snowflakes, no two alike, and all complex and beautiful. We see it often so we are not amazed. But physlc!sts have observed so many kinds of these changes from one structure to another (we call them phase transitions) that the Nobel Prize in 1992 could be awarded for understanding the mathematics of their common features. Now for a few examples of how the laws of nature produce the instabilities that lead to our own existence. First, the Big Bang (what an insufficient name!) apparently came from an instability, in which the "false vacuum" eventually decayed into the ordinary vacuum we have today, plus the most fundamental particles we know, the quarks and leptons. So the universe as a whole started with an instability. Then, a great expansion and cooling happened, and the loose quarks, finding themselves unstable too, bound themselves together into today's less elementary particles like protons and neutrons, liberating a little energy and creating complexity. Then, the expanding universe cooled some more, and neutrons and protons, no longer kept apart by immense temperatures, found themselves unstable and formed helium nuclei. Then, a little more cooling, and atomic nuclei and electrons were no longer kept apart, and the universe became transparent. Then a little more cooling, and the next instability began: gravitation pulled matter together across cosmic distances to form stars and galaxies. This instability is described as a "negative heat capadty" in which extracting energy from a gravitating system makes it hotter -- clearly the 2nd law of thermodynamics does not apply here! (This is the physicist's part of the answer to e e cummings' question: what is the wonder that's keeping the stars apart?) Then, the next instability is that hydrogen and helium nuclei can fuse together to release energy and make stars burn for billions of years. And then at the end of the fuel source, stars become unstable and explode and liberate the chemical elements back into space. And because of that, on planets like Earth, sustained energy flows support the development of additional instabilities and all kinds of complex patterns. Gravitational instability pulls the densest materials into the core of the Earth, leaving a thin skin of water and air, and makes the interior churn incessantly as heat flows outwards. And the heat from the sun, received mostly near the equator and flowing towards the poles, supports the complex atmospheric and oceanic circulations. And because or that, the physical Earth is full of natural chemical laboratories, concentrating elements here, mixing them there, raising and lowering temperatures, ceaselessly experimenting with uncountable events where new instabilities can arise. At least one of them was the new experiment called life. Now that we know that there are at least as many planets as there are stars, it is hard to imagine that nature's ceasess experimentation would not be able to produce life elsewhere -- but we don't know for sure. And life went on to cause new Instabilities, constantly evolving, with living things in an extraordinary range of environments, changing the global environment, with boom-and-bust cycles. with predators for every kInd of prey, with criminals for every possible crime, with governments to prevent them, and instabilities of the governments themselves. One of the instabilities Is that humans demand new weapons and new products of all sort, leading to serious investments in science and technology. So the natural/human world of competition and combat is structured to lead to advanced weaponry and cell phones. So here we are In 2012, with people writing essays and wondering whether their descendents will be artificial life forms travelling back into space. And, pondering what are the origins of those forces of nature that give rise to everything. Verllnde has argued that gravitation, the one force that has so far resisted our efforts at a Quantum description, is not even a fundamental force, but is itself it a statistical force, like osmosis. What an amazing turn of events! But after all I've just said, I should not be surprised a bit.

Mather, John C.↗

A Nowcasting Approach for Low Earth Orbit Hyperspectral Infrared Soundings Within the Convective Environment

Low Earth orbit (LEO) hyper-spectral infrared (IR) sounders have significant yet untapped potential for characterizing thermodynamic environments of convective initiation and ongoing convection. While LEO soundings are of value to weather forecasters, the temporal resolution needed to resolve the rapidly evolving thermodynamics of the convective environment is limited. We have developed a novel nowcasting methodology to extend snapshots of LEO soundings forward in time up to six hours to create a product available within National Weather Service systems for user assessment. Our methodology is based on parcel forward-trajectory calculations from the satellite observing time to generate future soundings of temperature (T) and specific humidity (q) at regularly gridded intervals in space and time. The soundings are based on NOAA-Unique Combined Atmospheric Processing System (NUCAPS) retrievals from the Suomi NPP and NOAA-20 satellite platforms. The tendencies of derived convective available potential energy (CAPE) and convective inhibition (CIN) are evaluated against gridded, hourly accumulated rainfall obtained from the Multi-Radar Multi-Sensor (MRMS) observations for 24 hand-selected cases over the Contiguous United States. Areas with forecast increases in CAPE (reduced CIN) are shown to be associated with areas of precipitation. The increases in CAPE and decreases in CIN are largest for areas that have the heaviest precipitation and are statistically significant compared to areas without precipitation. These results imply that adiabatic parcel advection of LEO satellite sounding snapshots forward in time are capable of identifying convective initiation over an expanded temporal scale compared to soundings used only during the LEO satellite overpass time.

North America↗

Classification of Cloud Particle Imagery and Thermodynamics (COCPIT): A New Databasing Tool for the Characterization of Cloud Particle Images Captured During DOE Field Campaigns

The Department of Energy for decades has explored the earth system and atmosphere through research and deployment of in-situ and remote sensing platforms during field campaigns. Among these datasets exists a vast supply of cloud particle images that provide visual insight into the complex microphysics in the clouds that span our globe. The millions of images collected over decades of deployments provides a unique opportunity to further our understanding of our atmosphere down to the crystal size. This work over the past 5 years has sought to organize these images into digestible datasets that can then be used by scientists to further our understanding of microphysics. A machine learning model was developed that categorizes over 1.5 million images across 11 weather events with over 90% accuracy according to particle type. The database was then extended to include dimensional characteristics of the particle as well as co-location of environmental properties, such as temperature and water content. Then, to initialize the connection between these data and our understanding of how crystals form and grow, weather research and forecasting simulations were run to generate the growth histories of the classified crystals. This research culminates with 2 databases per event: (1) a database of all classified crystals and their dimensional and environmental properties and (2) simulated growth histories of each crystal. Finally, a user interface was created to allow researchers to explore data statistics.

54 ENVIRONMENTAL SCIENCES↗

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗

Flexoelectricity and New Phenomena

It is easy to miss the scientific implications of our recent work on Triboelectricity. Everyone knows that rubbing and contact can produce static electricity; less appreciated is that the thermodynamic driver has been an open question since static electricity was first observed by Thales of Miletus around 585 BC. People think they understand it, for instance one common explanation that can still be found in the current literature is that differences in the work function drives charge transfer, often called the Volta-Helmholtz hypothesis. As summarized in 1967 by Harper, this fails to explain many experimental observations, for instance that charging can occur when two pieces of the same material are rubbed against each other. We are the first to place triboelectricity on a solid foundation rooted in quantum mechanics – the flexoelectric effect. We were able to explain a significant number of previously unexplained phenomena: 1) Bipolar tribocurrents associated with stick-slip, due to the change in sign of the strain gradients. 2) A one-third power scaling of tribocurrents with indentation force. 3) Tribocharging when two identical materials are used, these being due to local variations in the asperities so there are usually local potential differences. 4) Inhomogeneous charging of insulators, related to the statistical nature of asperities. 5) An experimentally observed reversal in the sign of charge transfer for negative and positive curvature, which is related to a change in the sign of the strain gradient. Exploiting our DOE prior funded work on flexoelectricity, we obtained semi-quantitative matching to existing experimental measurements of the surface charge in triboelectric experiments. The work has been well received in the literature. The work has been the focus of a number of popular science press articles, and also formed the basis for a Podcast for children 6-10 “The Rise and Fall of Static Man” posted in December 2019 by NPR as part of their “Wow in the World” series. I was also briefly interviewed by the Chicago PBS station in January 2020. This work are significant for a wide range of energy applications; to quote from an independent source: "Triboelectric power has plenty of potential, says Wenzhuo Wu, an assistant professor of engineering at Purdue. If the basics of static electricity are better understood, we could maximize the efficiency of wind or wave power generators, Wu says. The body's own movement could be used to power internal medical devices. Imagine being able to create a roof shaped to harness the power of a raindrop — the friction of the rain passing over the surface — to generate triboelectricity, powering the building below it." This is the start of new science, some of which we already partially understand such as the role of band bending in charge transfer. We need to understand charge transfer combining elasticity, quantum mechanics, band bending and defect states. These directly involve several of the DOE Grand Challenges: "How do we control material processes at the level of electrons? How do remarkable properties of matter emerge from complex correlations of the atomic or electronic constituents and how can we control these properties? How do we characterize and control matter away—especially very far away— from equilibrium?" I will argue that this work truly falls into the class of disruptive science; it is not just a simple extension, linear science. Not everyone will accept the approach. Since we explain far more about triboelectricity than anyone before, the preponderance of evidence supports the model. The feedback I have received is that many agree with the work, to quote: "The model makes sense, says Michael McAlpine, a professor of engineering at the University of Minnesota. "It's such a simple explanation, I was surprised I didn't put my finger on that," McAlpine says." The proposal received strong reviews. It was also publicized on the Department of Energy Web Site.

16 TIDAL AND WAVE POWER↗

A Nowcasting Approach for Low-Earth-Orbiting Hyperspectral Infrared Soundings within the Convective Environment

Low-Earth-orbiting (LEO) hyperspectral infrared (IR) sounders have significant yet untapped potential for characterizing thermodynamic environments of convective initiation and ongoing convection. While LEO soundings are of value to weather forecasters, the temporal resolution needed to resolve the rapidly evolving thermodynamics of the convective environment is limited. Here, we have developed a novel nowcasting methodology to extend snapshots of LEO soundings forward in time up to 6 h to create a product available within National Weather Service systems for user assessment. Our methodology is based on parcel forward-trajectory calculations from the satellite-observing time to generate future soundings of temperature (T) and specific humidity (q) at regularly gridded intervals in space and time. The soundings are based on NOAA-Unique Combined Atmospheric Processing System (NUCAPS) retrievals from the Suomi National Polar-Orbiting Partnership (Suomi NPP) and NOAA-20 satellite platforms. The tendencies of derived convective available potential energy (CAPE) and convective inhibition (CIN) are evaluated against gridded, hourly accumulated rainfall obtained from the Multi-Radar Multi-Sensor (MRMS) observations for 24 hand-selected cases over the contiguous United States. Areas with forecast increases in CAPE (reduced CIN) are shown to be associated with areas of precipitation. The increases in CAPE and decreases in CIN are largest for areas that have the heaviest precipitation and are statistically significant compared to areas without precipitation. These results imply that adiabatic parcel advection of LEO satellite sounding snapshots forward in time are capable of identifying convective initiation over an expanded temporal scale compared to soundings used only during the LEO satellite overpass time.

54 ENVIRONMENTAL SCIENCES↗