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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Ecological effects and environmental fate of solid rocket exhaust

Specific target processes were classified as to the chemical, chemical-physical, and biological reactions and toxic effects of solid rocket emissions within selected ecosystems at Kennedy Space Center. Exposure of Citris seedlings, English peas, and bush beans to SRM exhaust under laboratory conditions demonstrated reduced growth rates, but at very high concentrations. Field studies of natural plant populations in three diverse ecosystems failed to reveal any structural damage at the concentration levels tested. Background information on elemental composition of selected woody plants from two terrestrial ecosystems is reported. LD sub 50 for a native mouse (peromysous gossypinus) exposed to SRM exhaust was determined to be 50 ppm/g body weight. Results strongly indicate that other components of the SRM exhaust act synergically to enhance the toxic effects of HCl gas when inhaled. A brief summary is given regarding the work on SRM exhaust and its possible impact on hatchability of incubating bird eggs.

Nimmo, B.↗
DOE OSTI2022

Release Timing and Duration Control the Fate of Photolytic Compounds in Stream-Hyporheic Systems

Predicting environmental fate requires an understanding of the underlying, spatiotemporally variable interaction of transport and transformation processes. Photolytic compounds, for example, interact with both time-variable photolysis and the perennially dark hyporheic zone, generating potentially unexpected dynamics that arise from time-variable reactivity. This interaction has been found to significantly impact environmental fate but is commonly oversimplified in predictive models. Our primary objective was to explore how time-variable photolysis and hyporheic storage interact across a range of photolysis rates to control the fate and transport of photolytic solutes in stream-hyporheic systems. In this study, we released a photolytic compound in a natural system at different times of day and simulated variable release timing and durations of photolytic compounds spanning half-lives ranging from about 2 min to 900 hr. To contextualize these results, we simulated five photolytic compounds with varied half-lives to systematically study the interaction between release timing, duration, and reactivity. We found that the environmental fate and transport of photolytic compounds are highly variable as a function of release timing, which controls when, where, and for how long solute is stored in the hyporheic zone or exposed to in-channel photolysis. Finally, this knowledge can be used to improve predictions for photolytic compounds or assess potential impacts for an anticipated discharge or treatment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Optical modeling of a radioisotope atmospheric chamber

Abstract Volatile radioisotopes represent a substantial health risk when released into the environment. To better understand the environmental fate of radioisotopes, the authors constructed a cylindrical steel-walled chamber to simulate the atmospheric processing of volatile radioactive gases. Optical modeling was performed for the properties of simulated sunlight in the chamber to better characterize atmospheric reaction studies. Optical simulations were performed using two wall materials (steel and thin-film silica) and validated against experimental measurements. This optical analysis methodology can be used to improve the fidelity of atmospheric models by accounting for optical inhomogeneities enabling a firmer grasp of radioisotopes’ environmental fate. Graphical abstract

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Influence of Polymer Type and Carbon Nanotube Properties on Carbon Nanotube/Polymer Nanocomposite Biodegradation

The interaction of anaerobic microorganisms with carbon nanotube/polymer nanocomposites (CNT/PNC) will play a major role in determining their persistence and environmental fate at the end of consumer use when these nano-enabled materials enter landfills and encounter wastewater. Motivated by the need to understand how different parameters (i.e., polymer type, microbial phenotype, CNT characteristics) influence CNT/PNC biodegradation rates, we have used volumetric biogas measurements and kinetic modeling to study biodegradation as a function of polymer type and CNT properties. In one set of experiments, oxidized multiwall carbon nanotubes (O-MWCNTs) with a range of CNT loadings 0 – 5% w/w were incorporated into poly-e-caprolactone (PCL) and polyhydroxyalkanoates (PHA) matrices and subjected to biodegradation by an anaerobic microbial community. For each CNT/PNC, complete polymer biodegradation was ultimately observed, although the rate of biodegradation was inhibited above certain critical CNT loadings dependent upon the polymer type. Higher loadings of pristine MWCNTs were needed to decrease the rate of polymer biodegradation compared to O-MWCNTs, an effect ascribed principally to differences in CNT dispersion within the polymer matrices. Above ertain CNT loadings, a CNT mat of similar shape to the initial PNC was formed after polymer biodegradation, while below this threshold, CNT aggregates fragmented in the media. In situations where biodegradation was rapid, methanogen growth was disproportionately inhibited compared to the overall microbial community. Analysis of the results obtained from this study indicates that the inhibitory effect of CNTs on polymer biodegradation rate is greatest under conditions (i.e., polymer type, microbial phenotype, CNT dispersion) where biodegradation of the neat polymer is slowest. This new insight provides a means to predict the environmental fate, persistence and transformations of CNT-enabled polymer materials.

Frank, Benjamin↗
DOE OSTI2022

Pseudomonas sp. Strain 273 Incorporates Organofluorine into the Lipid Bilayer during Growth with Fluorinated Alkanes

Anthropogenic organofluorine compounds are recalcitrant, globally distributed, and a human health concern. Although rare, natural processes synthesize fluorinated compounds, and some bacteria have evolved mechanisms to metabolize organofluorine compounds. Pseudomonas sp. strain 273 grows with 1-fluorodecane (FD) and 1,10-difluorodecane (DFD) as carbon sources, but inorganic fluoride release was not stoichiometric. Metabolome studies revealed that this bacterium produces fluorinated anabolites and phospholipids. Mass spectrometric fatty acid profiling detected fluorinated long-chain (i.e., C 12 –C 19 ) fatty acids in strain 273 cells grown with FD or DFD, and lipidomic profiling determined that 7.5 ± 0.2 and 82.0 ± 1.0% of the total phospholipids in strain 273 grown with FD or DFD, respectively, were fluorinated. The detection of the fluorinated metabolites and macromolecules represents a heretofore unrecognized sink for organofluorine, an observation with consequences for the environmental fate and transport of fluorinated aliphatic compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Critical Literature Review of Low Global Warming Potential (GWP) Refrigerants and their Environmental Impact

Refrigeration and air conditioning currently account for ~20% of the total electricity consumption in buildings around the world. Over the next three decades as global temperatures are projected to increase, urbanization and economic growth will lead to an increased demand for refrigeration and cooling. Most commonly used refrigerants belong to the five following classes: (i) chlorofluorocarbons, (ii) hydrochlorofluorocarbons, (iii) hydrofluorocarbons (HFCs), (iv) hydrofluoroolefins (HFOs), and (v) natural refrigerants. Over the past century, there have been shifts in which compounds were used for refrigeration to improve safety and durability, allow for ozone protection, and, most recently, to reduce global warming potential (GWP). Although technological advances have led to increased cooling capacity and safer refrigerants, emissions from refrigeration systems can affect the environment by contributing to greenhouse gas emissions or by depleting the ozone layer, depending on the gas emitted. The focus is increasingly on adopting compounds that are both efficient at cooling and effective for reducing emissions and other adverse environmental impacts. Because of policy and regulatory changes to avert ozone depletion and global climate change, much discussion has centered on the environmental impacts of next-generation refrigerants. Of particular interest are the fluorinated refrigerants, HFCs and HFOs, most of which are defined as per- and polyfluoroalkyl substances (PFAS) and their breakdown products (especially trifluoroacetic acid). The US Environmental Protection Agency in 2021 drafted a Strategic Roadmap for PFAS, which has already resulted in an increase in investment in research on these compounds and has restricted the release of PFAS into the environment through the implementation of monitoring and reporting requirements. A critical evaluation of fluorinated refrigerants and their breakdown products with respect to persistence, biodegradation and toxicity, and global warming potential is needed to guide environmental regulations. This document aims to perform a critical review of the relevant scientific data on the most common refrigerants currently used, their degradation products, and their alternatives. Where available, estimates of precursor production quantities and existing environmental regulatory information are reviewed. Key data of interest for the evaluation include physicochemical properties, environmental fate parameters, ecological or human health toxicity/risk information, and GWP for compounds of interest.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Critical Literature Review of Low Global Warming Potential (GWP) Refrigerants and their Environmental Impact

Refrigeration and air conditioning currently account for ~20% of the total electricity consumption in buildings around the world. Over the next three decades as global temperatures are projected to increase, urbanization and economic growth will lead to an increased demand for refrigeration and cooling. Most commonly used refrigerants belong to the five following classes: (i) chlorofluorocarbons, (ii) hydrochlorofluorocarbons, (iii) hydrofluorocarbons (HFCs), (iv) hydrofluoroolefins (HFOs), and (v) natural refrigerants. Over the past century, there have been shifts in which compounds were used for refrigeration to improve safety and durability, allow for ozone protection, and, most recently, to reduce global warming potential (GWP). Although technological advances have led to increased cooling capacity and safer refrigerants, emissions from refrigeration systems can affect the environment by contributing to greenhouse gas emissions or by depleting the ozone layer, depending on the gas emitted. The focus is increasingly on adopting compounds that are both efficient at cooling and effective for reducing emissions and other adverse environmental impacts. Because of policy and regulatory changes to avert ozone depletion and global climate change, much discussion has centered on the environmental impacts of next-generation refrigerants. Of particular interest are the fluorinated refrigerants, HFCs and HFOs, most of which are defined as per- and polyfluoroalkyl substances (PFAS) and their breakdown products (especially trifluoroacetic acid). The US Environmental Protection Agency in 2021 drafted a Strategic Roadmap for PFAS, which has already resulted in an increase in investment in research on these compounds and has restricted the release of PFAS into the environment through the implementation of monitoring and reporting requirements. A critical evaluation of fluorinated refrigerants and their breakdown products with respect to persistence, biodegradation and toxicity, and global warming potential is needed to guide environmental regulations. This document aims to perform a critical review of the relevant scientific data on the most common refrigerants currently used, their degradation products, and their alternatives. Where available, estimates of precursor production quantities and existing environmental regulatory information are reviewed. Key data of interest for the evaluation include physicochemical properties, environmental fate parameters, ecological or human health toxicity/risk information, and GWP for compounds of interest.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Sulfides mediate the migration of nanoparticle mass out of nanocomposite plastics and into aqueous environments

We show that inorganic sulfides strongly influence transfer (migration) of nanoparticle mass out of polymer nanocomposites (PNCs) and into aqueous environments. We first manufactured two families of PNCs: one incorporating silver nanoparticles (AgNPs) and one incorporating CdSe quantum dots (QDs). Then, we assessed migration out of these PNCs and into aqueous media containing Na 2 S at concentrations ranging from 0 to 10 -4 M. Results show that Na 2 S strongly suppressed migration of Ag from AgNP-based PNCs: the migration into water spiked with 10 -6 M Na 2 S was 79% less than migration into water without Na 2 S, and no migration was detected (LOD ≈ 0.01 ng/cm 2 ) in water spiked with Na 2 S at 10 -5 M or 10 -4 M. With CdSe QD-based PNCs, Na 2 S suppressed Cd migration but enhanced Se migration, resulting in only a small net effect on the total QD migration but a large shift of the leachate composition (from favoring Cd by an average of 5.8 to 1 in pure water to favoring Se 9.4 to 1 when Na 2 S was present at 10 -4 M). These results show that common inorganic substances like sulfides may play a strong role in determining the environmental fate of polymer-dispersed nanoparticles and imply that migration tests conducted in purified water may not always accurately reflect migration into real environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials

Developing a materials perspective of how to control the degradation and negative impact of complex metal oxides requires an integrated understanding of how these nanomaterials transform in the environment and interact with biological systems. Doping with aluminum is known to stabilize oxide materials, but has not been assessed cohesively from synthesis to environmental fate and biological impact. In the present study, the influence of aluminum doping on metal ion release from transition metal oxides was investigated by comparing aqueous transformations of lithium nickel cobalt aluminum oxide (LiNi 0.82 Co 0.15 Al 0.03 O 2 ; NCA) and lithium nickel cobalt oxide (LiNi 0.80 Co 0.20 O 2 ; NC) nanoparticles and by calculating the energetics of metal release using a density functional theory (DFT) and thermodynamics method. Two model environmental organisms were used to assess biological impact, and metal ion release was compared for NCA and NC nanoparticles incubated in their respective growth media: moderately hard reconstituted water (MHRW) for the freshwater invertebrate Daphnia magna (D. magna) and minimal growth medium for the Gram-negative bacterium Shewanella oneidensis MR-1 (S. oneidensis). Further, the amount of metal ions released was reduced for NCA compared to NC in MHRW, which correlated to changes in the modeled energetics of release upon Al substitution in the lattice. In minimal medium, metal ion release was approximately an order of magnitude higher compared to MHRW and was similar to the stoichiometry of the bulk nanoparticles for both NCA and NC. Interpretation of the release profiles and modeling indicated that the increase in total metal ion release and the reduced influence of Al doping arises from lactate complexation of metal ions in solution. The relative biological impacts of NC and NCA exposure for both S. oneidensis and D. magna were consistent with the metal release trends observed for minimal medium and MHRW, respectively. Together, these results demonstrate how a combined experimental and computational approach provides valuable insight into the aqueous transformations and biological impacts of complex metal oxide nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Contribution of sewage to occurrence of phosphodiesterase-5 inhibitors in natural water

Phosphodiesterase-5 inhibitors (PDE-5i, such as Sildenafil, Tadalafil and Vardenafil, mainly prescribed to treat erectile dysfunction) and their generic drug equivalents have been widely marketed and consumed in Korea. From the concentrations detected in wastewater, we could deduce that relatively large amounts of PDE-5i were consumed without a legal prescription. Thus, PDE-5i’s presence in the environment via sewage is unavoidable, and their environmental fate within a sewage treatment plant (STP) should be evaluated. In this study, we investigated the occurrence of three PDE-5i analogs in the influent and effluent of two STPs and the receiving water bodies. The PDE-5i concentration in total reached 62 ± 12 (STP#1) and 88 ± 37 ng L -1 (STP#2) in the sewage influent; about 70% of it was Sildenafil in both STPs. However, they were hardly removed by the STPs as the removal efficiency of the STPs was less than 10% ± 5%. Therefore, the pharmaceuticals were detected in the receiving water (lower than 7 ng L -1 as a total amount) and the concentration slightly increased downstream of the STPs. A simple mass balance model applied for the compounds in the STP effluent and receiving water bodies also confirmed that the discharged PDE-5i were quite persistent. Lastly, we identified temporal and regional patterns in the consumption of the drugs from daily variations of PDE-5i in the influent to these two STPs. For instance, the levels of PDE-5i in the sewage significantly increased on weekends (from Friday to Saturday), and especially in the area where adult-entertainment businesses are common. We estimated that the amount of PDE-5i consumption in this area was 31% higher than that in the area with fewer nightlife spots. Considering that they are pharmaceutically active and resistant to treatment processes within an STP, it is advised that a regular monitoring and management program for PDE-5i should be developed to prevent the discharge of the pharmaceuticals into the water environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Iron(II) monosulfide (FeS) minerals reductively transform the insensitive munitions compounds 2,4-dinitroanisole (DNAN) and 3-nitro-1,2,4-triazol-5-one (NTO)

As military applications of the insensitive munitions compounds (IMCs) 2,4-dinitroanisole (DNAN) and 3-nitro-1,2,4-triazol-5-one (NTO) increase, there is a growing need to understand their environmental fate and to develop remediation strategies to mitigate their impacts. Iron (II) monosulfide (FeS) minerals are abundant in freshwater and marine sediments, marshes, and hydrothermal environments. Here, this study shows that FeS solids can reduce DNAN and NTO to their corresponding amines under anoxic ambient conditions. The reactions between IMCs and the FeS minerals were surface-mediated since they did not occur when only dissolved Fe 2+ (aq) and S 2– (aq) were present. Mackinawite, a tetragonal FeS with a layered structure, reduced DNAN mainly to 2-methoxy-5-nitroaniline (MENA), which in turn was partially reduced to 2-4-diaminoanisole (DAAN). The layered structure of mackinawite provided intercalation sites likely responsible for partial adsorption of MENA and DAAN. Mackinawite entirely reduced NTO to 3-amino-1,2,4-triazol-5-one (ATO). The reduction of IMCs showed concurrent oxidation of mackinawite to goethite and elemental sulfur. A commercial FeS product, composed mainly of pyrrhotite and troilite, reduced DNAN to DAAN and NTO to ATO. At pH 6.5, DNAN and NTO transformation rates were 667 and 912 μmol h –1 m –2 , respectively, on the mackinawite surface and 417 and 1344 μmol h –1 m –2 , respectively, on the commercial FeS surface. This is the first report of the reduction of a nitro-heterocyclic compound (NTO) by FeS minerals. The evidence indicates that DNAN and NTO can be rapidly transformed to their succeeding amines in anoxic subsurface environments and aquatic sediments rich in FeS minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adsorption Mechanisms of Glyphosate on Ferrihydrite: Effects of Al Substitution and Aggregation State

Ferrihydrite is one of the most reactive iron (Fe) (oxyhydr)oxides in soils, but the adsorption mechanisms of glyphosate, the most widely used herbicide, on ferrihydrite remain unknown. Here, we determined the adsorption mechanisms of glyphosate on pristine and Al-substituted ferrihydrites with aggregated and dispersed states using macroscopic adsorption experiments, zeta potential, phosphorus K-edge X-ray absorption near-edge structure spectroscopy, in situ attenuated total reflectance Fourier transform infrared spectroscopy coupled with two-dimensional correlation spectroscopy, and multivariate curve resolution analyses. Aggregation of ferrihydrite decreases the glyphosate adsorption capacity. The partial substitution of Al in ferrihydrite inhibits glyphosate adsorption on aggregated ferrihydrite due to the decrease of external specific surface area, while it promotes glyphosate adsorption on dispersed ferrihydrite, which is ascribed to the increase of surface positive charge. Glyphosate predominately forms protonated and deprotonated, depending on the sorption pH, monodentate-mononuclear complexes (MMH 1 /MMH 0 , 77-90%) on ferrihydrites, besides minor deprotonated bidentate-binuclear complexes (BBH 0 , 23-10%). Both Al incorporation and a low pH favor the formation of the BB complex. The adsorbed glyphosate preferentially forms the MM complex on ferrihydrite and preferentially bonds with the Al-OH sites on Al-substituted ferrihydrite. In conclusion, these new insights are expected to be useful in predicting the environmental fate of glyphosate in ferrihydrite-rich environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Facet-Dependent Adsorption of Pb(II) on Hematite (001), (116), and (104) Surfaces

Hematite’s common (001) and (012) facets are frequently used in model studies of lead (Pb) adsorption behavior, but there is a lack of research on the high-energy facets, e.g. (104), present in nature. Also, few studies have attempted to connect the molecular details of facet-specific Pb adsorption to macroscopic uptake behavior. Here, to address these knowledge gaps, we investigated Pb(II) adsorption behaviors on facet-engineered hematite nanoparticles dominated by (001), (104), and (116). Adsorption experiments revealed significant variations in Pb(II) uptake among the three samples, with (001) demonstrating the highest capacity and (116) showing the best adsorption efficiency when normalized to specific surface area. Adsorption kinetics followed the pseudo-second-order model, indicating the adsorption process is governed mostly by chemisorption. Adsorption isotherms were well fitted by the Langmuir model, indicating uptake proceeds until roughly monolayer adsorption. Detailed characterization revealed Pb(II) was adsorbed as single atoms with complex inner-sphere binding modes that varied across different facets, indicating adsorption is both structurally and energetically facet-dependent. Co-adsorption experiments further demonstrated Cu 2+ , Zn 2+ , and humic acid significantly promoted Pb(II) adsorption. This study advances the understanding of hematite surface reactivity in controlling macroscopic wet adsorption behaviors, providing valuable insights into the environmental fate of Pb(II).

Contaminant removal↗
DOE OSTI2022

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investigated with plane-wave density functional theory (DFT) combined with ab initio and classical molecular dynamics (AIMD/MM) free energy simulations, Gaussian basis set DFT calculations, and correlated molecular orbital theory calculations. Most of the computations in this study were carried out using the Arrows web based tools. For each mechanism: Meisenheimer complex formation, nucleophilic aromatic substitution, and proton abstraction reaction energies and activation barriers were calculated for the reaction at each relevant site. For TNT, it was found that the most kinetically favorable first hydrolysis steps involve Meisenheimer complex formation by attachment of OH$^{-}$ at the C1 and C3 arene carbons and proton abstraction from the methyl group. The nucleophilic aromatic substitution reactions at the C2 and C4 arene carbons were found to be thermodynamically favorable. However, the calculated activation barriers were slightly lower than previous studies, but still found to be $\Delta$G$^{\ddagger} \approx 18$ kcal/mol using PBEo AIMD/MM free energy simulations, suggesting the reactions are not kinetically significant. For DNAN, the barriers of nucleophilic aromatic substitution were even greater ($\Delta$G$^{\ddagger} > 29$ kcal/mol PBEo AIMD/MM). Further, the most favorable hydrolysis reaction for DNAN was found to be a two-step process in which the hydroxyl first attacks the C1 carbon to form a Meisenheimer complex at the C1 arene carbon C1-(OCH$_3$)OH$^{-}$, subsequently, the methoxy anion (-OCH$_3$) at the C1 arene carbon dissociates and the proton shuttles from the C1-OH to the dissociated methoxy group, resulting in methanol and an aryloxy anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Biotransformation of Pesticides across Biological Systems: Molecular Mechanisms, Omics Insights, and Biotechnological Advances for Environmental Sustainability

The widespread application of pesticides such as organophosphates, organochlorides, and triazines in modern agriculture has led to their notable presence in soils, water bodies, and food chains, raising concerns about persistence, bioaccumulation, and adverse effects on nontarget organisms. Biotransformation, the enzymatic transformation of xenobiotic compounds by microorganisms, plants, and animals, plays a pivotal role in the degradation and detoxification of these chemicals. This review provides a comprehensive examination of the mechanisms, key enzyme classes (e.g., hydrolases, oxidoreductases, transferases), and environmental factors influencing pesticide biotransformation across different biological systems. Recent advances in omics technologies have revolutionized the understanding of microbial and plant metabolism, while synthetic biology offers opportunities for engineering enhanced degradation capabilities. The environmental fate of transformation products is also discussed, together with a critical analysis of challenges, unresolved questions, and future research directions, offering a holistic perspective on pesticide biotransformation as a key process for mitigating chemical pollution.

Biotransformation↗
DOE OSTI2023

Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

Abstract MF-LOGP, a new method for determining a single component octanol–water partition coefficients ( $$LogP$$ LogP ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dimensional, easily automatable, and computationally inexpensive calculations is required. MF-LOGP is a random forest algorithm that is trained and tested on 15,377 data points, using 10 features derived from the molecular formula to make $$LogP$$ LogP predictions. Using an independent validation set of 2713 data points, MF-LOGP was found to have an average $$RMSE$$ RMSE = 0.77 ± 0.007, $$MAE$$ MAE = 0.52 ± 0.003, and $${R}^{2}$$ R 2 = 0.83 ± 0.003. This performance fell within the spectrum of performances reported in the published literature for conventional higher dimensional models ( $$RMSE$$ RMSE = 0.42–1.54, $$MAE$$ MAE = 0.09–1.07, and $${R}^{2}$$ R 2 = 0.32–0.95). Compared with existing models, MF-LOGP requires a maximum of ten features and no structural information, thereby providing a practical and yet predictive tool. The development of MF-LOGP provides the groundwork for development of more physical prediction models leveraging big data analytical methods or complex multicomponent mixtures. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Impact of Precipitation Parameters on the Specific Surface Area of PuO 2

Controlling the properties of PuO 2 through processing is of vital importance to environmental transport and fate, production of nuclear fuels, nuclear forensic analyses, stockpile stewardship, and storage of nuclear wastes applications. A number of processing conditions have been identified to control final product properties, including specific surface area (SSA), residual carbon content, adsorption of volatile species, morphology, and particle size. In this paper, a novel approach is developed for the prediction of PuO 2 SSA via the synthetic route of Pu(IV) oxalate precipitation followed by calcination. The proposed model utilizes multivariate regression methodology and leave one out formalism to link Savannah River Site (SRS) precipitation and calcination production data to the SSA of the final product. A comparison among the models provides insight into the accuracy and ability to identify variations amongst the processing data. Additionally, the models may also be used to fit new data outside of the parameters explored in a production facility. Finally, the trained model was compared to a similarly trained conventional model form to illustrate the influence of precipitation parameters on the prediction of the final SSA. The models presented here attempt to provide new methods for more accurate prediction of the PuO 2 product properties in a production scale environment for key environmental and nuclear applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗