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DOE OSTI2026

Seawater Acidification and Bubble Plume Dispersion from Accidental Subsea CO 2 Pipeline Rupture: A Multiphase CFD Study

If a CO 2 reservoir or transmission pipeline were to leak, both the surrounding ecology and maritime traffic safety could be put at risk. To better understand and prepare for this risk, multiphase Computational Fluid Dynamics (CFD) models were built in ANSYS Fluent to capture the behavior of a leak once it enters the water. A 3D Eulerian–Eulerian model was used for validation, while a simplified 2D model was applied to simulate conditions at a 50-m depth. The models integrate bubble dynamics, gas holdup, CO 2 dissolution, dissolved species transport, and seawater acidification into a unified CFD framework. Mass transfer was calculated using the Hughmark correlation, and local seawater temperature and salinity were factored in to determine dissociation behavior and the relevant Henry’s Law constant. To confirm the 3D model’s accuracy, results were checked against two experimental datasets: the QICS field study and the Hauser Tank experiments. The team also modeled a hypothetical release scenario at the High Island 10L site and compared the results with earlier published work. The results show that at a depth of 50 m, the surrounding water column can completely absorb a CO 2 release at a rate of 35 kg/s, since the gas dissolves into the seawater as it rises toward the surface. Beyond confirming this mitigation capacity, the simulations shed light on how a leak would actually unfold in the environment, including the shape and movement of the rising bubble plume, how much CO 2 dissolves along the way, and the resulting shifts in seawater pH and pCO 2 . Together, this provides a practical framework for assessing how CO 2 leaks could affect marine environments in the Gulf of Mexico.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1986

Concentrations and uncertainties of stratospheric trace species inferred from limb infrared monitor of the stratosphere data. I - Methodology and application to OH and HO2. II - Monthly averaged OH, HO2, H2O2, and HO2NO2

Difficulties arise in connection with the verification of multidimensional chemical models of the stratosphere. The present study shows that LIMS data, together with a photochemical equilibrium model, may be used to infer concentrations of a variety of zonally averaged trace Ox, OHx, and NOx species over much of the stratosphere. In the lower stratosphere, where the photochemical equilibrium assumption for HOx species breaks down, inferred concentrations should still be accurate to about a factor of 2 for OH and 2.5 for HO2. The algebraic nature of the considered model makes it possible to see easily to the first order the effect of variation of any model input parameter or its uncertainty on the inferred concontration of the HOx species and their uncertainties.

Kaye, J. A.↗

DOE OSTI2022

Global simulations of monoterpene-derived peroxy radical fates and the distributions of highly oxygenated organic molecules (HOMs) and accretion products

Abstract. We evaluate monoterpene-derived peroxy radical (MT-RO2) unimolecular autoxidation and self- and cross-reactions with other RO2 species in the GEOS-Chem global chemical transport model. The formation of associated highly oxygenated organic molecules (HOMs) and accretion products are tracked in competition with other bimolecular reactions. Autoxidation is the dominant fate up to 6–8 km for first-generation MT-RO2, which can undergo unimolecular H shifts. Reaction with NO can be a more common fate for H-shift rate constants < 0.1 s−1 or at altitudes higher than 8 km due to the imposed Arrhenius temperature dependence of unimolecular H shifts. For MT-derived HOM-RO2, generated by multistep autoxidation of first-generation MT-RO2, reaction with other RO2 species is predicted to be the major fate throughout most of the boreal and tropical forest regions, whereas reaction with NO dominates in the temperate and subtropical forests of the Northern Hemisphere. The newly added reactions result in an approximate 4 % global average decrease in HO2 and RO2, mainly due to faster self-/cross-reactions of MT-RO2, but the impact upon HO2, OH, and NOx abundances is only important in the planetary boundary layer (PBL) over portions of tropical forests. Predicted HOM concentrations in MT-rich regions and seasons can exceed total organic aerosol predicted by the standard version of the GEOS-Chem model depending on the parameters used. Comparisons to observations reveal that large uncertainties remain for key reaction parameters and processes, especially with respect to the photochemical lifetime and volatility of HOMs as well as the rates and branching of associated RO2 accretion products. Further observations and laboratory studies related to MT-RO2-derived HOMs and gas-phase RO2 accretion product formation kinetics – especially their atmospheric fate, such as gas–particle partitioning, multiphase chemistry, and net secondary organic aerosol formation – are needed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

The Influence of β-decay Rates on r-process Observables

Abstract The rapid neutron capture process ( r -process) is one of the main mechanisms whereby elements heavier than iron are synthesized, and is entirely responsible for the natural production of the actinides. Kilonova emissions are modeled as being largely powered by the radioactive decay of species synthesized via the r -process. Given that the r -process occurs far from nuclear stability, unmeasured beta-decay rates play an essential role in setting the timescale for the r -process. In an effort to better understand the sensitivity of kilonova modeling to different theoretical global beta-decay descriptions, we incorporate these into nucleosynthesis calculations. We compare the results of these calculations and highlight differences in kilonova nuclear energy generation and light-curve predictions, as well as final abundances and their implications for nuclear cosmochronometry. We investigate scenarios where differences in beta-decay rates are responsible for increased nuclear heating on timescales of days that propagates into a significantly increased average bolometric luminosity between 1 and 10 days post-merger. We identify key nuclei, both measured and unmeasured, whose decay rates directly impact nuclear heating generation on timescales responsible for light-curve evolution. We also find that uncertainties in beta-decay rates significantly impact age estimates from cosmochronometry.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Thioester synthesis by a designed nickel enzyme models prebiotic energy conversion

The formation of carbon–carbon bonds from prebiotic precursors such as carbon dioxide represents the foundation of all primordial life processes. In extant organisms, this reaction is carried out by the carbon monoxide dehydrogenase (CODH)/acetyl coenzyme A synthase (ACS) enzyme, which performs the cornerstone reaction in the ancient Wood–Ljungdahl metabolic pathway to synthesize the key biological metabolite, acetyl-CoA. Despite its significance, a fundamental understanding of this transformation is lacking, hampering efforts to harness analogous chemistry. To address these knowledge gaps, we have designed an artificial metalloenzyme within the azurin protein scaffold as a structural, functional, and mechanistic model of ACS. We demonstrate the intermediacy of the Ni I species and requirement for ordered substrate binding in the bioorganometallic carbon–carbon bond-forming reaction from the one-carbon ACS substrates. The electronic and geometric structures of the nickel-acetyl intermediate have been characterized using time-resolved optical, electron paramagnetic resonance, and X-ray absorption spectroscopy in conjunction with quantum chemical calculations. Moreover, we demonstrate that the nickel-acetyl species is chemically competent for selective acyl transfer upon thiol addition to biosynthesize an activated thioester. Drawing an analogy to the native enzyme, a mechanism for thioester generation by this ACS model has been proposed. The fundamental insight into the enzymatic process provided by this rudimentary ACS model has implications for the evolution of primitive ACS-like proteins. Ultimately, these findings offer strategies for development of highly active catalysts for sustainable generation of liquid fuels from one-carbon substrates, with potential for broad applications across diverse fields ranging from energy storage to environmental remediation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2022

Mapping invasive alien species in grassland ecosystems using airborne imaging spectroscopy and remotely observable vegetation functional traits

Lespedeza cuneata (sericea lespedeza; hereafter “sericea”) is an invasive species brought to the U.S. from East Asia in the 1890s to be used as forage. However, it has now become a growing ecological and economic threat in grasslands of several states in the U.S. southern Great Plains including Oklahoma, Kansas, Missouri, and Nebraska. Here, we demonstrate the capability of airborne imaging spectroscopy to map sericea in a large natural grassland within the Tallgrass Prairie Preserve, the largest protected tallgrass prairie in the world, located in northeastern Oklahoma. Through this research, we investigated which remotely observable vegetation functional traits (referring to biochemical, physiological, and structural traits) contribute to distinguishing sericea from cooccurring native species and whether we can detect sericea remotely through quantifying these functional traits using imaging spectroscopic data (also known as hyperspectral data). To achieve these objectives, full-range airborne hyperspectral data with spatial resolution of 1 m were collected from the study area in August 2020. In addition, a total of 12 vegetation functional traits were measured through field sampling for model development. We first identified functional traits that contributed to separating sericea from other species, and then used them in a classification model to detect sericea in our study site. We found total carotenoids (sum of neoxanthin, violaxanthin, antheraxanthin, zeaxanthin, and lutein), chlorophyll a + b (sum of chlorophyll a and chlorophyll b), total nitrogen, canopy height, potassium, and magnesium as the main functional traits contributing to the detection of sericea; an overall classification accuracy of approximately 94% was reported. However, the proposed approach overestimated sericea cover in species-rich plant communities. Overall, our findings demonstrated an essential role for airborne remote sensing in 1) direct mapping of invasive plants and 2) quantifying functional traits associated with success strategies of invasive species. Eventually, experiments like ours can aid in developing large-scale and science-driven management practices to both identify the current extent, and to control the spread of invasive species in grasslands and similar short-stature environments. This will not only improve management practices but will have major societal and economic benefits.

Hamed Gholizadeh↗

DOE OSTI2021

Deep Learning for Fish Identification from Sonar Data: CRADA 481 [Abstract only]

To help solve the challenges of hydropower energy production related to the potential for eel injury and mortality from passage through hydropower turbines, we will develop a deep learning method for identifying migrating eels from imaging sonar. This project continues with a prior project conducted by the Pacific Northwest National Laboratory (PNNL) and the Electric Power Research Institute (EPRI) in FY2018-2019. The proposed method employs Convolution Neural Network (CNN), a powerful deep learning method for image classification, to distinguish between images of eels and non-eel moving objects. We propose to collect more laboratory data and add more existing field data to train a powerful deep learning model. In addition to eels and sticks as classified in previous studies, we will add images containing several non-eel fish species and macrophyte mats to the training data. A multi-class classification model will be developed to distinguish these objects. Object detection algorithm will be explored and developed to locate and identify multiple objects in each sonar frame. Motion analysis will be performed to track the movement of objects in sonar video clips. We will also improve the data conversion algorithm so that it can read in both DIDSON and ARIS (both are imaging sonars developed by Sound Metrics Corp) data files and convert them to images with comparably high resolution, regardless of the varying detection ranges in different environments. The developed algorithms will be packaged as a software with a graphic user interface. The software will be evaluated by external collaborators in the field. The developed framework can be generalized for automatic monitoring of fish passage and migration using other imaging sonars like ARIS and will benefit the design and operation of ecologically friendly hydroelectric projects. The developed wavelet and CNN model configuration parameters can potentially be transferred to lamprey detection in similar riverine environments.

13 HYDRO ENERGY↗

DOE OSTI2025

A Semi-Detailed Pyrolytic Gas-Phase Kinetic Model for the Volatiles of Polyethylene Thermal Degradation

This work presents a semi-detailed kinetic model to address the pyrolytic gas-phase reactivity of volatiles formed during thermal degradation of polyethylene (PE). The model builds on a validated multi-step condensed-phase model and employs validated lumping approaches. Short-chain compounds are modelled with high detail, while long-chain ones are described by surrogate species representative of diesel-cuts (NC16H32) and waxes (NC30H60). The reactivity of short chains is described through the comprehensive CRECK kinetic model, updated to align C5-C7 olefins based on recent literature experimental data. Due to the lack of experimental data for longer olefins, their reactivity is modeled by analogy to the shorter ones, ensuring an asymptotic behavior with increasing carbon numbers. The semi-detailed model is validated through experimental data on PE pyrolysis, assuming an instantaneous mixing of the inert inlet flow with released volatiles, followed by a segregated plug-flow behavior. Validation across different reactor setups confirms the model’s capability to predict detailed product distributions. Despite minor discrepancies, the proposed model effectively captures experimental trends. Further work will address modelling the reactivity in oxygen-containing environments.

kinetics↗

DOE OSTI2025

A Semi-Detailed Pyrolytic Gas-Phase Kinetic Model for the Volatiles of Polyethylene Thermal Degradation

kinetics↗

DOE OSTI2021

Comparative phylogenetics of repetitive elements in a diverse order of flowering plants (Brassicales)

Genome sizes of plants have long piqued the interest of researchers due to the vast differences among organisms. However, the mechanisms that drive size differences have yet to be fully understood. Two important contributing factors to genome size are expansions of repetitive elements, such as transposable elements (TEs), and whole-genome duplications (WGD). Although studies have found correlations between genome size and both TE abundance and polyploidy, these studies typically test for these patterns within a genus or species. The plant order Brassicales provides an excellent system to further test if genome size evolution patterns are consistent across larger time scales, as there are numerous WGDs. This order is also home to one of the smallest plant genomes, Arabidopsis thaliana—chosen as the model plant system for this reason—as well as to species with very large genomes. With new methods that allow for TE characterization from low-coverage genome shotgun data and 71 taxa across the Brassicales, we confirm the correlation between genome size and TE content, however, we are unable to reconstruct phylogenetic relationships and do not detect any shift in TE abundance associated with WGD.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Manifold Learning-Based Polynomial Chaos Expansions for High-Dimensional Surrogate Models

In this work we introduce a manifold learning-based method for uncertainty quantification (UQ) in systems describing complex spatiotemporal processes. Our first objective is to identify the embedding of a set of high-dimensional data representing quantities of interest of the computational or analytical model. For this purpose, we employ Grassmannian diffusion maps, a two-step nonlinear dimension reduction technique which allows us to reduce the dimensionality of the data and identify meaningful geometric descriptions in a parsimonious and inexpensive manner. Polynomial chaos expansion is then used to construct a mapping between the stochastic input parameters and the diffusion coordinates of the reduced space. An adaptive clustering technique is proposed to identify an optimal number of clusters of points in the latent space. The similarity of points allows us to construct a number of geometric harmonic emulators which are finally utilized as a set of inexpensive pretrained models to perform an inverse map of realizations of latent features to the ambient space and thus perform accurate out-of-sample predictions. Thus, the proposed method acts as an encoder-decoder system which is able to automatically handle very high-dimensional data while simultaneously operating successfully in the small-data regime. The method is demonstrated on two benchmark problems and on a system of advection-diffusion-reaction equations which model a first-order chemical reaction between two species. In all test cases, the proposed method is able to achieve highly accurate approximations which ultimately lead to the significant acceleration of UQ tasks.

42 ENGINEERING↗

DOE OSTI2023

An inconsistency in aviation emissions between CMIP5 and CMIP6 and the implications for short-lived species and their radiative forcing

We report on an inconsistency in the latitudinal distribution of aviation emissions between the data products of phases 5 and 6 of the Coupled Model Intercomparison Project (CMIP). Emissions in the CMIP6 data occur at higher latitudes than in the CMIP5 data for all scenarios, years, and emitted species. A comparative simulation with the chemistry–climate model ECHAM/MESSy Atmospheric Chemistry (EMAC) reveals that the difference in nitrogen oxide emission distribution leads to reduced overall ozone changes due to aviation in the CMIP6 scenarios because in those scenarios the distribution of emissions is partly shifted towards the chemically less active higher latitudes. The radiative forcing associated with aviation ozone is 7.6 % higher, and the decrease in methane lifetime is 5.7 % larger for the year 2015 when using the CMIP5 latitudinal distribution of emissions compared to when using the CMIP6 distribution. We do not find a statistically significant difference in the radiative forcing associated with aviation aerosol emissions. In total, future studies investigating the effects of aviation emissions on ozone and climate should consider the inconsistency reported here.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1980

Ozone, ultraviolet flux and temperature of the paleoatmosphere

The development of surface and atmospheric levels of paleoatmospheric ozone is calculated by means of a detailed photochemical model and used to determine the levels of ultraviolet flux to the surface and the surface and atmospheric temperatures of the primitive earth. The model takes into account the chemistry of oxygen, nitrogen and hydrogen species and the effects of vertical transport in an atmosphere originally composed of as much N2, H2O and CO2 as the present atmosphere to which O2 is added to calculate the vertical profiles of O3 and nitrogen oxides as a function of O2 content. Calculations show that as oxygen content increases from 0.0001 to 1 times its present value, the height of the ozone peak moves from 5 to 25 km, and that maximum ozone densities are achieved for an O2 level of 0.1 times the present. Calculations of solar UV absorption by atmospheric species indicate the presence of a UV window between 200 and 220 nm that closed only when O2 reached 0.01 times its present level. Finally, calculations made using a radiative-convective model reveal that O3 levels corresponding to an O2 level of 0.1 times the present result in a globally averaged surface temperature increase of about 4.5 K for the present solar constant.

Levine, J. S.↗

NASA NTRS2015

Multimodel Ensembles of Wheat Growth: More Models are Better than One

Crop models of crop growth are increasingly used to quantify the impact of global changes due to climate or crop management. Therefore, accuracy of simulation results is a major concern. Studies with ensembles of crop models can give valuable information about model accuracy and uncertainty, but such studies are difficult to organize and have only recently begun. We report on the largest ensemble study to date, of 27 wheat models tested in four contrasting locations for their accuracy in simulating multiple crop growth and yield variables. The relative error averaged over models was 24-38% for the different end-of-season variables including grain yield (GY) and grain protein concentration (GPC). There was little relation between error of a model for GY or GPC and error for in-season variables. Thus, most models did not arrive at accurate simulations of GY and GPC by accurately simulating preceding growth dynamics. Ensemble simulations, taking either the mean (e-mean) or median (e-median) of simulated values, gave better estimates than any individual model when all variables were considered. Compared to individual models, e-median ranked first in simulating measured GY and third in GPC. The error of e-mean and e-median declined with an increasing number of ensemble members, with little decrease beyond 10 models. We conclude that multimodel ensembles can be used to create new estimators with improved accuracy and consistency in simulating growth dynamics. We argue that these results are applicable to other crop species, and hypothesize that they apply more generally to ecological system models.

wheat↗

NASA NTRS2015

Multimodel Ensembles of Wheat Growth: Many Models are Better than One

Crop models of crop growth are increasingly used to quantify the impact of global changes due to climate or crop management. Therefore, accuracy of simulation results is a major concern. Studies with ensembles of crop model scan give valuable information about model accuracy and uncertainty, but such studies are difficult to organize and have only recently begun. We report on the largest ensemble study to date, of 27 wheat models tested in four contrasting locations for their accuracy in simulating multiple crop growth and yield variables. The relative error averaged over models was 2438 for the different end-of-season variables including grain yield (GY) and grain protein concentration (GPC). There was little relation between error of a model for GY or GPC and error for in-season variables. Thus, most models did not arrive at accurate simulations of GY and GPC by accurately simulating preceding growth dynamics. Ensemble simulations, taking either the mean (e-mean) or median (e-median) of simulated values, gave better estimates than any individual model when all variables were considered. Compared to individual models, e-median ranked first in simulating measured GY and third in GPC. The error of e-mean and e-median declined with an increasing number of ensemble members, with little decrease beyond 10 models. We conclude that multimodel ensembles can be used to create new estimators with improved accuracy and consistency in simulating growth dynamics. We argue that these results are applicable to other crop species, and hypothesize that they apply more generally to ecological system models.

model intercomparison↗

NASA NTRS2019

Bayesian Estimation of Earth’s Undiscovered Mineralogical Diversity Using Noninformative Priors

Recently, statistical distributions have been explored to provide estimates of the mineralogical diversity of Earth, and Earth-like planets. In this paper, a Bayesian approach is introduced to estimate Earth’s undiscovered mineralogical diversity. Samples are generated from a posterior distribution of the model parameters using Markov chain Monte Carlo simulations such that estimates and inference are directly obtained. It was previously shown that the mineral species frequency distribution conforms to a generalized inverse Gauss–Poisson (GIGP) large number of rare events model. Even though the model fit was good, the population size estimate obtained by using this model was found to be unreasonably low by mineralogists. In this paper, several zero-truncated, mixed Poisson distributions are fitted and compared, where the Poisson-lognormal distribution is found to provide the best fit. Subsequently, the population size estimates obtained by Bayesian methods are compared to the empirical Bayes estimates. Species accumulation curves are constructed and employed to estimate the population size as a function of sampling size. Finally, the relative abundances, and hence the occurrence probabilities of species in a random sample, are calculated numerically for all mineral species in Earth’s crust using the Poisson-lognormal distribution. These calculations are connected and compared to the calculations obtained in a previous paper using the GIGP model for which mineralogical criteria of an Earth-like planet were given.

Bayesian statistics↗

DOE OSTI2025

Online monitoring of lanthanide species with combined spectroscopy in flowing aqueous aerosol systems

Combined spectroscopic analysis through absorption and laser-induced breakdown spectroscopy (LIBS) was used to monitor Nd and Pr concentrations in a flowing aqueous system. A unique, online sampling approach was employed that allowed for an approximately closed analysis loop of liquids from a reservoir. Absorption spectroscopy was performed with an optical flow cell, and LIBS was performed on an aerosol stream. Multivariate calibrations based on combined absorption and LIBS signals were built for Nd and Pr and then used to monitor concentrations in mixed solutions in a series of spiking tests. In these tests, the concentrations of Nd and Pr in solution were intermittently changed while spectroscopic signals were monitored in real-time. The combined spectroscopic signals and multivariate models were successful in monitoring changing concentrations of lanthanide species with high accuracy and minimal latency. Root-mean squared error of predictions were 0.015 mol L −1 and 0.019 mol L −1 for Nd and Pr respectively, and these lanthanides were able to be monitored to an accuracy of < 0.2 wt%. This work demonstrates both the capabilities of a sampling system for online analysis of liquids and the capabilities of multimodal spectroscopic characterization for real-time, continuous tracking of species in potentially hazardous liquid systems.

absorbance spectroscopy↗

NASA NTRS2019

Modeling Phenological Controls on Carbon Dynamics in Dryland Sagebrush Ecosystems

Dryland ecosystems play an important role in determining how precipitation anomalies affect terrestrial carbonfluxes at regional to global scales. Thus, to understand how climate change may affect the global carbon cycle,we must also be able to understand and model its effects on dryland vegetation. Dynamic Global VegetationModels (DGVMs) are an important tool for modeling ecosystem dynamics, but they often struggle to reproduceseasonal patterns of plant productivity. Because the phenological niche of many plant species is linked to bothtotal productivity and competitive interactions with other plants, errors in how process-based models representphenology hinder our ability to predict climate change impacts. This may be particularly problematic in drylandecosystems where many species have developed a complex phenology in response to seasonal variability in bothmoisture and temperature. Here, we examine how uncertainty in key parameters as well as the structure ofexisting phenology routines affect the ability of a DGVM to match seasonal patterns of leaf area index (LAI) andgross primary productivity (GPP) across a temperature and precipitation gradient. First, we optimized modelparameters using a combination of site-level eddy covariance data and remotely-sensed LAI data. Second, wemodified the model to include a semi-deciduous phenology type and added flexibility to the representation ofgrass phenology. While optimizing parameters reduced model bias, the largest gains in model performance wereassociated with the development of our new representation of phenology. This modified model was able to bettercapture seasonal patterns of both leaf area index (R2=0.75) and gross primary productivity (R2=0.84), thoughits ability to estimate total annual GPP depended on using eddy covariance data for optimization. The new modelalso resulted in a more realistic outcome of modeled competition between grass and shrubs. These findingsdemonstrate the importance of improving how DGVMs represent phenology in order to accurately forecastclimate change impacts in dryland ecosystems.

Ecosystem model Phenology Parameter optimization E↗