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NASA NTRS1994

Building complex simulations rapidly using MATRIX(x): The Space Station redesign

MSFC's quick response to the Space Station redesign effort last year required the development of a computer simulation to model the attitude and station-keeping dynamics of a complex body with rotating solar arrays in orbit around the Earth. The simulation was written using a rapid-prototyping graphical simulation and design tool called MATRIX(x) and provided the capability to quickly remodel complex configuration changes by icon manipulation using a mouse. The simulation determines time-dependent inertia properties, and models forces and torques from gravity-gradient, solar radiation, and aerodynamic disturbances. Surface models are easily built from a selection of beams, plates, tetrahedrons, and cylinders. An optimization scheme was written to determine the torque equilibrium attitudes that balance gravity-gradient and aerodynamic torques over an orbit, and propellant-usage estimates were determined. The simulation has been adapted to model the attitude dynamics for small spacecraft.

Carrington, C. K.↗

NASA NTRS1995

Annual Research Briefs: 1995

This report contains the 1995 annual progress reports of the Research Fellows and students of the Center for Turbulence Research (CTR). In 1995 CTR continued its concentration on the development and application of large-eddy simulation to complex flows, development of novel modeling concepts for engineering computations in the Reynolds averaged framework, and turbulent combustion. In large-eddy simulation, a number of numerical and experimental issues have surfaced which are being addressed. The first group of reports in this volume are on large-eddy simulation. A key finding in this area was the revelation of possibly significant numerical errors that may overwhelm the effects of the subgrid-scale model. We also commissioned a new experiment to support the LES validation studies. The remaining articles in this report are concerned with Reynolds averaged modeling, studies of turbulence physics and flow generated sound, combustion, and simulation techniques. Fundamental studies of turbulent combustion using direct numerical simulations which started at CTR will continue to be emphasized. These studies and their counterparts carried out during the summer programs have had a noticeable impact on combustion research world wide.

Source record↗

DOE OSTI2021

Seasonal Cycle of Idealized Polar Clouds: Large Eddy Simulations Driven by a GCM

The uncertainty in polar cloud feedbacks calls for process understanding of the cloud response to climate warming. As an initial step toward improved process understanding, we investigate the seasonal cycle of polar clouds in the current climate by adopting a novel modeling framework using large eddy simulations (LES), which explicitly resolve cloud dynamics. Resolved horizontal and vertical advection of heat and moisture from an idealized GCM are prescribed as forcing in the LES. The LES are also forced with prescribed sea ice thickness, but surface temperature, atmospheric temperature, and moisture evolve freely without nudging. A semigray radiative transfer scheme without water vapor and cloud feedbacks allows the GCM and LES to achieve closed energy budgets more easily than would be possible with more complex schemes. This enables the mean states in the two models to be consistently compared, without the added complications from interaction with more comprehensive radiation. Furthermore, we show that the LES closely follow the GCM seasonal cycle, and the seasonal cycle of low-level clouds in the LES resembles observations: maximum cloud liquid occurs in late summer and early autumn, and winter clouds are dominated by ice in the upper troposphere. Large-scale advection of moisture provides the main source of water vapor for the liquid-containing clouds in summer, while a temperature advection peak in winter makes the atmosphere relatively dry and reduces cloud condensate. The framework we develop and employ can be used broadly for studying cloud processes and the response of polar clouds to climate warming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Quantifying Groundwater Response and Uncertainty in Beaver‐Influenced Mountainous Floodplains Using Machine Learning‐Based Model Calibration

Abstract Beavers ( Castor canadensis ) alter river corridor hydrology by creating ponds and inundating floodplains, and thereby improving surface water storage. However, the impact of inundation on groundwater, particularly in mountainous alluvial floodplains with permeable gravel/cobble layers overlain by a soil layer, remains uncertain. Numerical modeling across various floodplain structures considers topographic and sediment complexity and multidirectional flow, linking inundation to groundwater response. This study develops a model‐data integration workflow to address uncertainty in groundwater response to beaver‐induced inundations in a mountainous alluvial floodplain in the Upper Colorado River Basin. Uncertain factors include seasonal hydrologic dynamics, hydraulic conductivities, floodplain structures, and meteorological forcings. We employed an ensemble of groundwater models, based on geophysical and hydrologic data, with machine learning‐based calibration using a neural density estimator. This allowed us to quantify the vertical flux from the soil layer to the permeable gravel bed, the down‐valley underflow within the gravel bed, and their ratios. Results show a significant increase in the vertical flux relative to down‐valley underflow, from 2 during dry pond periods to 20 during wet periods, serving as an analogy for conditions without and with beaver ponds. The study highlights the influence of floodplain structure on groundwater storage, water balance, and water quality impacted by beaver ponds. A thick gravel bed layer, with a large down‐valley underflow, minimizes the effect of beaver‐induced inundation on water quality. We emphasize the need for field‐scale measurements of floodplain structure and improved characterization of evapotranspiration changes to reduce uncertainty in groundwater response. Plain Language Summary Beavers change the flow of water in river corridors by creating ponds, expanding wetlands, and flooding floodplains. This increases surface water area, promotes plant growth, and enhances biodiversity. However, the impact of this flooding on groundwater flow is not well understood, especially in mountainous areas with gravel layers where water moves easily beneath soil. In this study, we used numerical modeling to investigate how beaver ponds influence groundwater in a mountainous floodplain of the Upper Colorado River Basin. We adapted a machine learning method to validate our numerical models using multiple field data sets. Our findings show that beaver ponds significantly increase vertical water flow from the soil to the gravel during wet periods, compared to when the ponds are fully drained. The study also highlights the importance of floodplain structure in controlling both water flow in gravel layers along the river direction and vertical flow from the soil to the gravel with the presence of beavers. To reduce uncertainty in groundwater response, we emphasize the need for more field‐scale measurements of floodplain structure, hydraulic properties, and evapotranspiration changes. Key Points Floodplain structures and hydraulic conductivities are important for groundwater response with beaver ponds in mountainous floodplains Large down‐valley underflow in permeability‐stratified floodplains reduces beaver‐induced impacts on groundwater storage and water quality Machine learning‐based model calibration methods are effective for estimating posterior distributions of groundwater model parameters

Wang, Lijing↗

DOE OSTI2022

Competing electronic states emerging on polar surfaces

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.

36 MATERIALS SCIENCE↗

NASA NTRS2016

Taxi Time Prediction at Charlotte Airport Using Fast-Time Simulation and Machine Learning Techniques

Accurate taxi time prediction is required for enabling efficient runway scheduling that can increase runway throughput and reduce taxi times and fuel consumptions on the airport surface. Currently NASA and American Airlines are jointly developing a decision-support tool called Spot and Runway Departure Advisor (SARDA) that assists airport ramp controllers to make gate pushback decisions and improve the overall efficiency of airport surface traffic. In this presentation, we propose to use Linear Optimized Sequencing (LINOS), a discrete-event fast-time simulation tool, to predict taxi times and provide the estimates to the runway scheduler in real-time airport operations. To assess its prediction accuracy, we also introduce a data-driven analytical method using machine learning techniques. These two taxi time prediction methods are evaluated with actual taxi time data obtained from the SARDA human-in-the-loop (HITL) simulation for Charlotte Douglas International Airport (CLT) using various performance measurement metrics. Based on the taxi time prediction results, we also discuss how the prediction accuracy can be affected by the operational complexity at this airport and how we can improve the fast time simulation model before implementing it with an airport scheduling algorithm in a real-time environment.

airport surface traffic↗

NASA NTRS1988

Computer modeling of the mineralogy of the Martian surface, as modified by aqueous alteration

Mineralogical constraints can be placed on the Martian surface by assuming chemical equilibria among the surface rocks, atmosphere and hypothesized percolating groundwater. A study was made of possible Martian surface mineralogy, as modified by the action of aqueous alteration, using the EQ3/6 computer codes. These codes calculate gas fugacities, aqueous speciation, ionic strength, pH, Eh and concentration and degree of mineral saturation for complex aqueous systems. Thus, these codes are also able to consider mineralogical solid solutions. These codes are able to predict the likely alteration phases which will occur as the result of weathering on the Martian surface. Knowledge of the stability conditions of these phases will then assist in the definition of the specifications for the sample canister of the proposed Martian sample return mission. The model and its results are discussed.

Zolensky, M. E.↗

NASA NTRS2003

MAPGEN Planner: Mixed-Initiative Activity Planning for the Mars Exploration Rover Mission

This document describes the Mixed-initiative Activity Plan Generation system MAPGEN. The system is be- ing developed as one of the tools to be used during surface operations of NASA's Mars Exploration Rover mission (MER). However, the core technology is general and can be adapted to different missions and applications. The motivation for the system is to better support users that need to rapidly build activity plans that have to satisfy complex rules and fit within resource limits. The system therefore combines an existing tool for activity plan editing and resource modeling, with an advanced constraint-based reasoning and planning framework. The demonstration will show the key capabilities of the automated reasoning and planning component of the system, with emphasis on how these capabilities will be used during surface operations of the MER mission.

Ai-Chang, Mitch↗

DOE OSTI2021

Arctic tundra shrubification: a review of mechanisms and impacts on ecosystem carbon balance

Abstract Vegetation composition shifts, and in particular, shrub expansion across the Arctic tundra are some of the most important and widely observed responses of high-latitude ecosystems to rapid climate warming. These changes in vegetation potentially alter ecosystem carbon balances by affecting a complex set of soil–plant–atmosphere interactions. In this review, we synthesize the literature on (a) observed shrub expansion, (b) key climatic and environmental controls and mechanisms that affect shrub expansion, (c) impacts of shrub expansion on ecosystem carbon balance, and (d) research gaps and future directions to improve process representations in land models. A broad range of evidence, including in-situ observations, warming experiments, and remotely sensed vegetation indices have shown increases in growth and abundance of woody plants, particularly tall deciduous shrubs, and advancing shrublines across the circumpolar Arctic. This recent shrub expansion is affected by several interacting factors including climate warming, accelerated nutrient cycling, changing disturbance regimes, and local variation in topography and hydrology. Under warmer conditions, tall deciduous shrubs can be more competitive than other plant functional types in tundra ecosystems because of their taller maximum canopy heights and often dense canopy structure. Competitive abilities of tall deciduous shrubs vs herbaceous plants are also controlled by variation in traits that affect carbon and nutrient investments and retention strategies in leaves, stems, and roots. Overall, shrub expansion may affect tundra carbon balances by enhancing ecosystem carbon uptake and altering ecosystem respiration, and through complex feedback mechanisms that affect snowpack dynamics, permafrost degradation, surface energy balance, and litter inputs. Observed and projected tall deciduous shrub expansion and the subsequent effects on surface energy and carbon balances may alter feedbacks to the climate system. Land models, including those integrated in Earth System Models, need to account for differences in plant traits that control competitive interactions to accurately predict decadal- to centennial-scale tundra vegetation and carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗

DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗

NASA NTRS2015

Determination of the Contact Angle Based on the Casimir Effect

In several crystal growth processed based on capillarity, a melt comes into contact with a crucible wall at an angle defined as the contact angle. For molten metals and semiconductors, this contact angle is dependent upon both the crucible and melt material and typical values fall in the range 80-170deg. However, on a microscopic scale, there does not exist a precise and sharp contact angle but rather the melt and solid surfaces merge smoothly and continuously over a distance of up to several micrometers. Accurate modeling requires a more advanced treatment of this interaction. The interaction between the melt and solid surfaces can be calculated by considering two forces: a short-range repulsive force and a longer range (up to a few micrometers) Casimir force. The Casimir force between the two bodies of complex geometry is calculated using a retarded temperature Green's function (Matsubara type) for the photon in the medium. The governing equations are cast in the form of a set of boundary integral equations which are then solved numerically for the case of molten Ge on SiO2. The shape of the molten surface approaching the flat solid body is determined, and the contact angle is defined as the angle between the two surfaces at the microscopically asymptotic distance of 1-2 micrometers. The formulation of this model and the results of the numerical calculations will be presented and discussed.

Mazuruk, K.↗

DOE OSTI2025

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Correction to “COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins”

Molecular interactions↗

DOE OSTI2025

Impact of mixed grain size sediment input on braided river Morphodynamics: Insights from experimental and numerical modeling

The rate of sediment supply has significant impacts on river morphology, making it crucial to understand the geomorphic changes and grain size distribution dynamics in rivers. However, the effects of varying grain size sediment input on morphological changes in braided channels remain poorly understood. This study is the first to investigate the bar development and sediment sorting processes in braided channels with non-uniform sediment inputs using both numerical and experimental approaches. We applied a two-dimensional numerical model, Nays2DH to confirm and generalize experimental results. The model reproduced key experiment results, including 1) stream elevation changes, and 2) grain size distribution. Using this validated model, we explored the morphological changes and sorting process in a braided river with sediment inputs. The numerical experiments demonstrate that sediment input controls the elevation of the stream bed and the grain size distribution. Notably, both the elevation and grain-size distribution become relatively stable in downstream of the channel. Additionally, the simulation results suggest that an increased sediment supply leads to greater channel complexity, with bed surface armoring decreasing.

Nays2DH↗

NASA NTRS1995

A test of a vortex method for the computation of flap side edge noise

Upon approach to landing, a major source location of airframe noise occurs at the side edges of the part span, trailing edge flaps. In the vicinity of these flaps, a complex arrangement of spanwise flow with primary and secondary tip vortices may form. Each of these vortices is observed to become fully three-dimensional. In the present study, a numerical model is developed to investigate the noise radiated from the side edge of a flap. The inherent three-dimensionality of this flow forces us to carefully consider a numerical scheme which will be both accurate in its prediction of the flow acoustics and also computationally efficient. Vortex methods have offered a fast and efficient means of simulating many two and three-dimensional, vortex dominated flows. In vortex methods, the time development of the flow is tracked by following exclusively the vorticity containing regions. Through the Biot-Savart law, knowledge of the vorticity field enables one to obtain flow quantities at any desired location during the flow evolution. In the present study, a numerical procedure has been developed which incorporates the Lagrangian approach of vortex methods into a calculation for the noise radiated by a flow-surface interaction. In particular, the noise generated by a vortex in the presence of a flat half plane is considered. This problem serves as a basic model of flap edge flow. It also permits the direct comparison between our computed results and previous acoustic analyses performed for this problem. In our numerical simulations, the mean flow is represented by the complex potential W(z) = Aiz(exp l/2), which is obtained through conformal mapping techniques. The magnitude of the mean flow is controlled by the parameter A. This mean flow has been used in the acoustic analysis by Hardin and is considered a reasonable model of the flow field in the vicinity of the edge and away from the leading and trailing edges of the flap. To represent the primary vortex which occurs near the flap, a point vortex is introduced just below the flat half plane. Using a technique from panel methods, boundary conditions on the flap surface are satisfied by the introduction of a row of stationary point vortices along the extent of the flap. At each time step in the calculation, the strength of these vortices is chosen to eliminate the normal velocity at intermediary collocation points. The time development of the overall flow field is then tracked using standard techniques from vortex methods. Vortex trajectories obtained through this computation are in good agreement with those predicted by the analytical solution given by Hardin, thus verifying the viability of this procedure for more complex flow arrangements. For the flow acoustics, the Ffowcs Williams-Hawkings equation is numerically integrated. This equation supplies the far field acoustic pressure based upon pressures occurring along the flap surface. With our vortex method solution, surface pressures may be obtained with exceptional resolution. The Ffowcs Williams-Hawkings equation is integrated using a spatially fourth order accurate Simpson's rule. Rational function interpolation is used to obtain the surface pressures at the appropriate retarded times. Comparisons between our numerical results for the acoustic pressure and those predicted by the Hardin analysis have been made. Preliminary results indicate the need for an improved integration technique. In the future, the numerical procedure developed in this study will be applied to the case of a rectangular flap of finite thickness and ultimately modified for application to the fully three-dimensional problem.

Martin, James E.↗

DOE OSTI2024

Quantifying the Impacts of Land-Cover Change on the Hydrologic Response to Hurricane Ida in the Lower Mississippi River Basin

Abstract The Lower Mississippi River basin (LMRB) has experienced significant changes in land cover and is one of the most vulnerable regions to hurricanes in the United States. Here, we study the impacts of land-cover change on the hydrologic response to Hurricane Ida in LMRB. By using an integrated surface–subsurface hydrologic model, Energy Exascale Earth System Model (E3SM) Land Model coupled with the three-dimensional ParFlow subsurface flow model (ELM-ParFlow), we simulate the effects of land-cover change on the flood volume and peak timing induced by rainfall from Hurricane Ida. The results show that land-cover changes from 1850 to 2015, which resulted in a smoother surface and less vegetation, exacerbated both flood peak time and volume induced by Hurricane Ida. The effects of land-cover changes can be decomposed into two mechanisms: a smoother surface routes more water faster to a watershed outlet and less vegetation allows more water to contribute to surface runoff. By comparing scenarios in which the two mechanisms were isolated, we found that changes in soil moisture due to vegetation cover change have more dominant effects on floods in the southern part and changes in Manning’s coefficient have the largest effect on floods in the northern part of the LMRB. The study provides important insights into the complex relationship between land-use, land-cover, and hydrologic processes in coastal regions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Lake Hoare, Antarctica: sedimentation through a thick perennial ice cover

Lake Hoare in the Dry Valleys of Antarctica is covered with a perennial ice cover more than 3 m thick, yet there is a complex record of sedimentation and of growth of microbial mats on the lake bottom. Rough topography on the ice covering the lake surface traps sand that is transported by the wind. In late summer, vertical conduits form by melting and fracturing, making the ice permeable to both liquid water and gases. Cross-sections of the ice cover show that sand is able to penetrate into and apparently through it by descending through these conduits. This is the primary sedimentation mechanism in the lake. Sediment traps retrieved from the lake bottom indicate that rates of deposition can vary by large amounts over lateral scales as small as 1 m. This conclusion is supported by cores taken in a 3 x 3 grid with a spacing of 1.5 m. Despite the close spacing of the cores, the poor stratigraphic correlation that is observed indicates substantial lateral variability in sedimentation rate. Apparently, sand descends into the lake from discrete, highly localized sources in the ice that may in some cases deposit a large amount of sand into the lake in a very short time. In some locations on the lake bottom, distinctive sand mounds have been formed by this process. They are primary sedimentary structures and appear unique to the perennially ice-covered lacustrine environment. In some locations they are tens of centimetres high and gently rounded with stable slopes; in others they reach approximately 1 m in height and have a conical shape with slopes at angle of repose. A simple formation model suggests that these differences can be explained by local variations in water depth and sedimentation rate. Rapid colonization of fresh sand surfaces by microbial mats composed of cyanobacteria, eukaryotic algae, and heterotrophic bacteria produces a complex intercalation of organic and sandy layers that are a distinctive form of modern stromatolites.

NASA Discipline Exobiology↗