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DOE OSTI2023

A New Paradigm for Observing and Modeling of Air-Sea Interactions to Advance Earth System Prediction

The protection of people, property, and environmental resources from extreme weather, seasonal patterns, and climate change drives the need for predictions of weather, ocean, and climate patterns that have skill and value at timescales longer than traditional 1-10-day forecasts, including outlooks spanning weeks to decades. Advancing Earth System Prediction (ESP) skill at this range of timescales requires improved observations, understanding, and modeling of the processes in the ocean boundary layer, the atmospheric boundary layer, and their interface. A new way of referring to this coupled system is the Air-Sea Transition Zone (ASTZ). The report that follows is framed by the paradigm that the ASTZ is a single entity that regulates the flow of energy and matter between the ocean and the atmosphere. The ASTZ is thus the medium through which the ocean and atmosphere respond to and influence one another across their often disparate scales of variability. ASTZ modeling, observing, and understanding needs are particularly acute because very few measurements exist over oceans, and even fewer span the entire ASTZ, even though oceans cover 70% of Earth’s surface and are the source of most of the rain and snow that falls on both the land and the oceans.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Process-based modeling of soil nitrous oxide emissions from United States corn fields under different management and climate scenarios coupled with evaluation using regional estimates

Direct emissions of soil nitrous oxide during a growing season (N 2 O gs ) can be quantified with process-based models considering interactions between management, climate, and soil moisture when key data are available. We used an adapted “parameterized CENTURY/DAYCENT-model” ( p CENTURY) calibrated with crop growth and soil organic matter decay coefficients at the county-level for the estimation of N 2 O gs in the United States Corn Belt. Model estimated N 2 O-emissions from corn-based biofuels scenarios considering crop rotation, fertilizer inputs, tillage, and weather were compared against meta-summary of field observations from 55 studies. Both model and meta-summary ranked N 2 O gs -emissions to be corn > wheat > soybean phase while model likely underestimated cover crop N 2 O gs -emissions. The N 2 O gs -emissions and the associated emission factors (EFs) were modeled and summarized to be greater after anhydrous ammonia than urea application and from conventional tilled than non-tilled fields. Modeled and observed N 2 O gs -emissions after organic and inorganic fertilizer amendment did not differ due to high variability associated with the treatments. However, the organic fertilizer associated EFs were greater according to meta-summary data because of N input rates. Regionalized weather scenarios indicate hotspots for N 2 O gs -emissions can occur where crop N uptake is limited during dry years and in eastern states also during normal or wet seasons. The p CENTURY-derived N 2 O gs EFs (0.91 ± 0.19%) for counties investigated were only slightly lower than literature (1.07 ± 0.57%) or Tier-1 (1%) values. Our preliminary evaluation of regional soil moisture estimates showed reasonable agreement between monthly soil moisture estimates and the North American Soil Moisture Dataset during the growing season, but overestimation of soil moisture in winter-spring can influence the estimates of annual N 2 O emissions so future work is needed to calibrate soil moisture-associated model parameters. Our work provided scenario-based estimates of climate and management impacts on soil N 2 O gs -emissions together with valuable spatial insights into EFs that will be improved by more accurate information of fertilizer inputs and more temporally refined model evaluation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Using Agent Based Modeling (ABM) to Develop Cultural Interaction Simulations

Today, most cultural training is based on or built around "cultural engagements" or discrete interactions between the individual learner and one or more cultural "others". Often, success in the engagement is the end or the objective. In reality, these interactions usually involve secondary and tertiary effects with potentially wide ranging consequences. The concern is that learning culture within a strict engagement context might lead to "checklist" cultural thinking that will not empower learners to understand the full consequence of their actions. We propose the use of agent based modeling (ABM) to collect, store, and, simulating the effects of social networks, promulgate engagement effects over time, distance, and consequence. The ABM development allows for rapid modification to re-create any number of population types, extending the applicability of the model to any requirement for social modeling.

Drucker, Nick↗

DOE OSTI2025

Physical models reveal indirect reader protein interactions that facilitate epigenetic crosstalk

The spatial organization of chromatin is governed by epigenetic factors, including epigenetic marks and the reader proteins that bind them. By dictating the accessibility of genomic loci, epigenetic factors contribute to the physical regulation of gene expression, enabling diverse cellular phenotypes to be encoded by a shared genome in an individual. Epigenetic dysregulation can lead to aberrations in chromatin architecture, contributing to diseases such as neurological disorders and cancers. Despite the known importance of chromatin organization for human health, the physical mechanisms governing chromatin folding remain underspecified. In this work, we develop a physical model of chromatin organization based on contributions from multiple epigenetic factors. Using our model, we evaluate how conditions in the nuclear environment and crosstalk between epigenetic marks affect the compartmentalization of chromatin into dense heterochromatin and loose euchromatin. Our results emphasize the role of reader protein binding in chromatin compartmentalization. We show that reader proteins interact through an indirect mechanism facilitated by the shared chromatin “scaffold” to which they bind. Under a scenario where reader proteins compete for binding sites, we find that indirect interactions affect the program adopted by the chromatin fiber. By isolating indirect modes of epigenetic crosstalk, we demonstrate how the interplay between epigenetic patterning and environmental factors influences chromatin architecture.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1980

Remote sensing of coastal fronts and their effects on oil dispersion

The use of remote sensing techniques to determine the properties of coastal and estuarine fronts, which represent regions of discontinuities and high gradients in ocean physical parameters such as velocity and density, and to assess the influence of such fronts on oil pollutants is discussed. Results of an aircraft and boat verification study of an oil drift and spread model in Delaware Bay are indicated which illustrate the tendency of oil slicks to be attracted to frontal regions, where a denser fluid underlies a lighter fluid giving rise to an inclined interface with convergence zones. Landsat imagery of the bay acquired in order to incorporate frontal information into the interactive computer model is then presented which allows the locations of coastal fronts to be charted throughout a tidal cycle. It is noted that satellite observations of flood-associated fronts on the New Jersey side of the bay and ebb-associated fronts on the Delaware side agree with boat measurements and model predictions, and that the remote tracking of fronts by aircraft and satellites will aid in oil slick clean-up operations.

Klemas, V.↗

NASA NTRS2007

Improved Modeling of Land-Atmosphere Interactions using a Coupled Version of WRF with the Land Information System

The exchange of energy and moisture between the Earth's surface and the atmospheric boundary layer plays a critical role in many hydrometeorological processes. Accurate and high-resolution representations of surface properties such as sea-surface temperature (SST), vegetation, soil temperature and moisture content, and ground fluxes are necessary to better understand the Earth-atmosphere interactions and improve numerical predictions of weather and climate phenomena. The NASA/NWS Short-term Prediction Research and Transition (SPORT) Center is currently investigating the potential benefits of assimilating high-resolution datasets derived from the NASA moderate resolution imaging spectroradiometer (MODIS) instruments using the Weather Research and Forecasting (WRF) model and the Goddard Space Flight Center Land Information System (LIS). The LIS is a software framework that integrates satellite and ground-based observational and modeled data along with multiple land surface models (LSMs) and advanced computing tools to accurately characterize land surface states and fluxes. The LIS can be run uncoupled to provide a high-resolution land surface initial condition, and can also be run in a coupled mode with WRF to integrate surface and soil quantities using any of the LSMs available in LIS. The LIS also includes the ability to optimize the initialization of surface and soil variables by tuning the spin-up time period and atmospheric forcing parameters, which cannot be done in the standard WRF. Among the datasets available from MODIS, a leaf-area index field and composite SST analysis are used to improve the lower boundary and initial conditions to the LIS/WRF coupled model over both land and water. Experiments will be conducted to measure the potential benefits from using the coupled LIS/WRF model over the Florida peninsula during May 2004. This month experienced relatively benign weather conditions, which will allow the experiments to focus on the local and mesoscale impacts of the high-resolution MODIS datasets and optimized soil and surface initial conditions. Follow-on experiments will examine the utility of such an optimized WRF configuration for more complex weather scenarios such as convective initiation. This paper will provide an overview of the experiment design and present preliminary results from selected cases in May 2004.

Case, Jonathan L.↗

NASA NTRS1983

An aeroacoustic model for high-speed, unsteady blade-vortex interaction

A three-dimensional aeroacoustic model is developed to predict the sound pulse radiated by the passage of a helicopter blade over a potential vortex. The linearized analysis assumes that either the blade-vortex separation is small or that the blade-tip Mach number is close to 1, or both, so that an acoustically noncompact situation exists. The three-dimensional blade loading due to blade-vortex interaction is constructed through a spanwise superposition of two-dimensional solutions with strength linearly increasing from hub to tip. Such a loading overestimates somewhat the strength of tip region dipoles in the acoustic calculation that follows. The final expression for the predicted far-field signature is obtained in closed form, and thus permits a relatively inexpensive calculation of the directivity of peak acoustic pressures in three dimensions.

Martinez, R.↗

DOE OSTI2022

Phylogenetic structure of specialization: A new approach that integrates partner availability and phylogenetic diversity to quantify biotic specialization in ecological networks

Abstract Biotic specialization holds information about the assembly, evolution, and stability of biological communities. Partner availabilities can play an important role in enabling species interactions, where uneven partner availabilities can bias estimates of biotic specialization when using phylogenetic diversity indices. It is therefore important to account for partner availability when characterizing biotic specialization using phylogenies. We developed an index, phylogenetic structure of specialization (PSS), that avoids bias from uneven partner availabilities by uncoupling the null models for interaction frequency and phylogenetic distance. We incorporate the deviation between observed and random interaction frequencies as weights into the calculation of partner phylogenetic α‐diversity. To calculate the PSS index, we then compare observed partner phylogenetic α‐diversity to a null distribution generated by randomizing phylogenetic distances among the same number of partners. PSS quantifies the phylogenetic structure (i.e., clustered, overdispersed, or random) of the partners of a focal species. We show with simulations that the PSS index is not correlated with network properties, which allows comparisons across multiple systems. We also implemented PSS on empirical networks of host–parasite, avian seed‐dispersal, lichenized fungi–cyanobacteria, and hummingbird pollination interactions. Across these systems, a large proportion of taxa interact with phylogenetically random partners according to PSS, sometimes to a larger extent than detected with an existing method that does not account for partner availability. We also found that many taxa interact with phylogenetically clustered partners, while taxa with overdispersed partners were rare. We argue that species with phylogenetically overdispersed partners have often been misinterpreted as generalists when they should be considered specialists. Our results highlight the important role of randomness in shaping interaction networks, even in highly intimate symbioses, and provide a much‐needed quantitative framework to assess the role that evolutionary history and symbiotic specialization play in shaping patterns of biodiversity. PSS is available as an R package at https://github.com/cjpardodelahoz/pss .

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Load redistribution considerations in the fracture of ceramic matrix composites

Using a macroscopic viewpoint, composite laminae are homogeneous orthotropic solids whose directional strengths are random variables. Incorporation of these random variable strengths into failure models, either interactive or noninteractive, allows for the evaluation of the lamina reliability under a given stress state. Using a noninteractive criterion for demonstration purposes, laminate reliabilities are calculated assuming previously established load sharing rules for the redistribution of load as the failure of laminae occur. The matrix cracking predicted by ACK theory is modeled to allow a loss of stiffness in the fiber direction. The subsequent failure in the fiber direction is controlled by a modified bundle theory. Results are compared with previous models which did not permit separate consideration of matrix cracking, as well as to results obtained from experimental data. The effects of variations from the ideal physical geometry which is normally used to depict the matrix cracking are also studied.

Thomas, David J.↗

NASA NTRS1997

Theories of Simplification and Scaling of Spatially Distributed Processes

The problem of scaling is at the heart of ecological theory, the essence of understanding and of the development of a predictive capability. The description of any system depends on the spatial, temporal, and organizational perspective chosen; hence it is essential to understand not only how patterns and dynamics vary with scale, but also how patterns at one scale are manifestations of processes operating at other scales. Evolution has shaped the characteristics of species in ways that result in scale displacement: Each species experiences the environment at its own unique set of spatial and temporal scales and interfaces the biota through unique assemblages of phenotypes. In this way, coexistence becomes possible, and biodiversity is enhanced. By averaging over space, time, and biological interactions, a genotype filters variation at fine scales and selects the arena in which it will face the vicissitudes of nature. Variation at finer scales is then noise, of minor importance to the survival and dynamics of the species, and consequently of minor importance in any attempt at description. In attempting to model ecological interactions in space, contributors throughout this book have struggled with a trade-off between simplification and "realistic" complexity and detail. Although the challenge of simplification is widely recognized in ecology, less appreciated is the intertwining of scaling questions and scaling laws with the process of simplification. In the context of this chapter simplification will in general mean the use of spatial or ensemble means and low-order moments to capture more detailed interactions by integrating over given areas. In this way, one can derive descriptions of the system at different spatial scales, which provides the essentials for the extraction of scaling laws by examination of how system properties vary with scale.

Levin, Simon A.↗

DOE OSTI2024

Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model

We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anomalous Hall Crystals in Rhombohedral Multilayer Graphene. I. Interaction-Driven Chern Bands and Fractional Quantum Hall States at Zero Magnetic Field

Recent experiments on rhombohedral pentalayer graphene with a substrate-induced moiré potential have identified both Chern insulators and fractional quantum Hall states at zero magnetic field. Surprisingly, these states are observed in strong displacement fields where the effects of the moiré lattice are weak, and seem to be readily accessed without fine-tuning. To address these experimental puzzles, we study a model of interacting electrons in this geometry. Within self-consistent Hartree-Fock (SCHF) calculations, we find an isolated Chern band with small bandwidth and good quantum geometry. Exact diagonalization and density-matrix renormalization group calculations both confirm the band hosts fractional quantum Hall states without a magnetic field. Remarkably, the Chern band is stable at a wide range of angles, at four through six rhombohedral layers, at varying rhombohedral hopping parameters, and—most strikingly—survives in SCHF calculations when the moiré potential vanishes. In this limit, the state spontaneously breaks time-reversal and translation symmetry simultaneously, giving a topological crystalline state that we term the “anomalous Hall crystal.” We argue this is a general mechanism to create stable Chern bands in rhombohedral multilayer graphene, opening the door to studying the interplay between electronic topology, fractionalization, and spontaneous translation symmetry breaking.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Interacting dark sector within ETHOS: Cosmological constraints from SPT cluster abundance with DES and HST weak lensing data

We use galaxy cluster abundance measurements from the South Pole Telescope enhanced by multicomponent matched filter confirmation and complemented with mass information obtained using weak-lensing data from Dark Energy Survey Year 3 (DES Y3) and targeted Hubble Space Telescope observations for probing deviations from the cold dark matter paradigm. Concretely, we consider a class of dark sector models featuring interactions between dark matter (DM) and a dark radiation (DR) component within the framework of the effective theory of structure formation (ETHOS). We focus on scenarios that lead to power suppression over a wide range of scales, and thus can be tested with data sensitive to large scales, as realized, for example, for DM–DR interactions following from an unbroken non-Abelian 𝑆⁢𝑈⁡(𝑁) gauge theory (interaction rate with power-law index 𝑛 = 0 within the ETHOS parametrization). Cluster abundance measurements are mostly sensitive to the amount of DR interacting with DM, parametrized by the ratio of DR temperature to the cosmic microwave background (CMB) temperature, 𝜉 DR = 𝑇 DR /𝑇 CMB . We find an upper limit 𝜉 DR < 17% at 95% credibility. When the cluster data are combined with Planck 2018 CMB data along with baryon acoustic oscillation (BAO) measurements we find 𝜉 DR < 10%, corresponding to a limit on the abundance of interacting DR that is around 3 times tighter than that from CMB + BAO data alone. We also discuss the complementarity of weak lensing informed cluster abundance studies with probes sensitive to smaller scales, explore the impact on our analysis of massive neutrinos, and comment on a slight preference for the presence of a nonzero interacting DR abundance, which enables a physical solution to the 𝑆 8 tension.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Geometric modeling for computer aided design

Over the past several years, it has been the primary goal of this grant to design and implement software to be used in the conceptual design of aerospace vehicles. The work carried out under this grant was performed jointly with members of the Vehicle Analysis Branch (VAB) of NASA LaRC, Computer Sciences Corp., and Vigyan Corp. This has resulted in the development of several packages and design studies. Primary among these are the interactive geometric modeling tool, the Solid Modeling Aerospace Research Tool (smart), and the integration and execution tools provided by the Environment for Application Software Integration and Execution (EASIE). In addition, it is the purpose of the personnel of this grant to provide consultation in the areas of structural design, algorithm development, and software development and implementation, particularly in the areas of computer aided design, geometric surface representation, and parallel algorithms.

Schwing, James L.↗

DOE OSTI2024

Bacterial community dynamics as a result of growth-yield trade-off and multispecies metabolic interactions toward understanding the gut biofilm niche

Abstract Bacterial communities are ubiquitous, found in natural ecosystems, such as soil, and within living organisms, like the human microbiome. The dynamics of these communities in diverse environments depend on factors such as spatial features of the microbial niche, biochemical kinetics, and interactions among bacteria. Moreover, in many systems, bacterial communities are influenced by multiple physical mechanisms, such as mass transport and detachment forces. One example is gut mucosal communities, where dense, closely packed communities develop under the concurrent influence of nutrient transport from the lumen and fluid-mediated detachment of bacteria. In this study, we model a mucosal niche through a coupled agent-based and finite-volume modeling approach. This methodology enables us to model bacterial interactions affected by nutrient release from various sources while adjusting individual bacterial kinetics. We explored how the dispersion and abundance of bacteria are influenced by biochemical kinetics in different types of metabolic interactions, with a particular focus on the trade-off between growth rate and yield. Our findings demonstrate that in competitive scenarios, higher growth rates result in a larger share of the niche space. In contrast, growth yield plays a critical role in neutralism, commensalism, and mutualism interactions. When bacteria are introduced sequentially, they cause distinct spatiotemporal effects, such as deeper niche colonization in commensalism and mutualism scenarios driven by species intermixing effects, which are enhanced by high growth yields. Moreover, sub-ecosystem interactions dictate the dynamics of three-species communities, sometimes yielding unexpected outcomes. Competitive, fast-growing bacteria demonstrate robust colonization abilities, yet they face challenges in displacing established mutualistic systems. Bacteria that develop a cooperative relationship with existing species typically obtain niche residence, regardless of their growth rates, although higher growth yields significantly enhance their abundance. Our results underscore the importance of bacterial niche dynamics in shaping community properties and succession, highlighting a new approach to manipulating microbial systems.

Microbiology↗

DOE OSTI2023

Relativistically Induced Transparency in Plasma (Final Research Report)

The major goal of this project was to study the process of relativistic transparency in plasmas. This process occurs when a very high intensity laser pulse interacts with a plasma. The electric field of the laser oscillates the electron speeds approaching the speed of light, increasing the effective mass of the electrons by the time-averaged Lorentz factor <γ>. The increase in the effective mass alters the critical density, the density at which the plasma becomes opaque to the electromagnetic wave of the laser. This project used experiments and particle-in-cell simulations to study this process in ultra-thin foil interactions. Experiments were performed through the LaserNetUS program on the Ohio State University laser system Scarlet. The transmitted and reflected light was studied as a function of the target thickness, the near-field profiles, the total energy and pulse duration were measured. Particle-in-cell simulations, using the OSIRIS code were used to model the interaction and better understand the dynamics. The results of both show current relativistic transparency theory is insufficient to predict the results, this is likely because the theories do not account for the laser energy absorption into the target and global plasma fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Modeling the Compression of Merged Compact Toroids by Multiple Plasma Jets

A fusion propulsion scheme has been proposed that makes use of the merging of a spherical distribution of plasma jets to dynamically form a gaseous liner. The gaseous liner is used to implode a magnetized target to produce the fusion reaction in a standoff manner. In this paper, the merging of the plasma jets to form the gaseous liner is investigated numerically. The Los Alamos SPHINX code, based on the smoothed particle hydrodynamics method is used to model the interaction of the jets. 2-D and 3-D simulations have been performed to study the characteristics of the resulting flow when these jets collide. The results show that the jets merge to form a plasma liner that converge radially which may be used to compress the central plasma to fusion conditions. Details of the computational model and the SPH numerical methods will be presented together with the numerical results.

Thio, Y. C. Francis↗