Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “carbon dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Thermal Neutron Scattering Cross Sections for Graphitic Amorphous Carbon

Carbon materials are commonly found in both nuclear reactors and experimental systems. Various carbon structures occur in nuclear applications ranging from crystalline and nuclear graphite to the amorphous carbon seen in next-generation advanced reactor designs. Amorphous carbon is based on a randomized graphite-like structure and offers the unique ability to disperse impurities throughout the bulk composition. A graphite-like amorphous carbon system was modeled using the classical molecular dynamics (MD) code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). An improved version of the temperature-dependent Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used to model the carbon-carbon atomic interactions for the temperature at 300 K along with densities 1.60, 1.70, 1.85, and 2.23 g/cm 3 . From the normalized velocity autocorrelation function (VACF), the phonon density of state (DOS) was then calculated as the Fourier transform of the normalized VACF. This DOS was then used as the primary input for the evaluation of the thermal scattering law (TSL, i.e. S(α,β)) and associated neutron thermal scattering cross sections. The TSL was analyzed using the Full Law Analysis Scattering System Hub (FLASSH). The amorphous structure results in shifts of the phonon DOS to lower energy modes than typically displayed for ideal crystalline graphite. This impact on the DOS is directly reflected in the TSL. Furthermore, the typical features and the optical graphitic peak at 0.25 eV for the ideal graphite DOS disappear for graphite-like amorphous carbon, which shows good agreement with the expected structure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Integrated flux and pool size analysis in plant central metabolism reveals unique roles of glycine and serine during photorespiration

Photorespiration is an essential process juxtaposed between plant carbon and nitrogen metabolism that responds to dynamic environments. Photorespiration recycles inhibitory intermediates arising from oxygenation reactions catalysed by Rubisco back into the C 3 cycle, but it is unclear what proportions of its nitrogen-containing intermediates (glycine and serine) are exported into other metabolisms in vivo and how these pool sizes affect net CO 2 gas exchange during photorespiratory transients. Here, to address this uncertainty, we measured rates of amino acid export from photorespiration using isotopically non-stationary metabolic flux analysis. This analysis revealed that ~23–41% of the photorespiratory carbon was exported from the pathway as serine under various photorespiratory conditions. Furthermore, we determined that the build-up and relaxation of glycine pools constrained a large portion of photosynthetic acclimation during photorespiratory transients. Furthermore, these results reveal the unique and important roles of glycine and serine in successfully maintaining various photorespiratory fluxes that occur under environmental fluctuations in nature and providing carbon and nitrogen for metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A synthesis of methane dynamics in thermokarst lake environments

Greenhouse gas emissions from physical permafrost thaw disturbance and subsidence, including the formation and expansion of thermokarst (thaw) lakes, may double the magnitude of the permafrost carbon feedback this century. These processes are not accounted for in current global climate models. Thermokarst lakes, in particular, have been shown to be hotspots for emissions of methane (CH4), a potent greenhouse gas with 32 times more global warming potential than carbon dioxide (CO2) over a 100-year timescale. Here, we synthesize several studies examining CH4 dynamics in a representative first-generation thermokarst lake (Vault Lake, informal name) to show that CH4 production and oxidation potentials vary with depth in thawed sediments beneath the lake. This variation leads to depth-dependent differences in both in situ dissolved CO2:CH4 ratios and net CH4 production responses to additional warming. Comparing CH4 production, oxidation, and flux values from studies at Vault Lake suggests up to 99% of produced CH4 is oxidized and/or periodically entrapped before entering the atmosphere. We summarize these findings in the context of CH4 literature from thermokarst lakes and identify future research directions for incorporating thermokarst lake CH4 dynamics into estimates of the permafrost carbon feedback.

58 GEOSCIENCES↗
NASA NTRS1983

Advanced air revitalization system testing

A previously developed experimental air revitalization system was tested cyclically and parametrically. One-button startup without manual interventions; extension by 1350 hours of tests with the system; capability for varying process air carbon dioxide partial pressure and humidity and coolant source for simulation of realistic space vehicle interfaces; dynamic system performance response on the interaction of the electrochemical depolarized carbon dioxide concentrator, the Sabatier carbon dioxide reduction subsystem, and the static feed water electrolysis oxygen generation subsystem, the carbon dioxide concentrator module with unitized core technology for the liquid cooled cell; and a preliminary design for a regenerative air revitalization system for the space station are discussed.

Heppner, D. B.↗
NASA NTRS2015

An Integrated Framework for Modeling Air Carrier Behavior, Policy, and Impacts in the U.S. Air Transportation System

The implementation of the Next Generation Air Transportation System (NextGen) in the United States is an ongoing challenge for policymakers due to the complexity of the air transportation system (ATS) with its broad array of stakeholders and dynamic interdependencies between them. The successful implementation of NextGen has a hard dependency on the active participation of U.S. commercial airlines. To assist policymakers in identifying potential policy designs that facilitate the implementation of NextGen, the National Aeronautics and Space Administration (NASA) and LMI developed a research framework called the Air Transportation System Evolutionary Simulation (ATS-EVOS). This framework integrates large empirical data sets with multiple specialized models to simulate the evolution of the airline response to potential future policies and explore consequential impacts on ATS performance and market dynamics. In the ATS-EVOS configuration presented here, we leverage the Transportation Systems Analysis Model (TSAM), the Airline Evolutionary Simulation (AIRLINE-EVOS), the Airspace Concept Evaluation System (ACES), and the Aviation Environmental Design Tool (AEDT), all of which enable this research to comprehensively represent the complex facets of the ATS and its participants. We validated this baseline configuration of ATS-EVOS against Airline Origin and Destination Survey (DB1B) data and subject matter expert opinion, and we verified the ATS-EVOS framework and agent behavior logic through scenario-based experiments that explored potential implementations of a carbon tax, congestion pricing policy, and the dynamics for equipage of new technology by airlines. These experiments demonstrated ATS-EVOS's capabilities in responding to a wide range of potential NextGen-related policies and utility for decision makers to gain insights for effective policy design.

Horio, Brant M.↗
DOE OSTI2020

Carbon Dioxide Production in Bedrock Beneath Soils Substantially Contributes to Forest Carbon Cycling

Abstract Soils are widely considered the primary terrestrial organic matter pool mediating carbon transactions with the atmosphere and groundwater. Because soils are both a host and a product of rhizosphere activity, they are thought to mark the location where photosynthetic fixation of carbon dioxide (CO 2 ) is balanced by the oxidation of organic matter. However, in many terrestrial environments, the rhizosphere extends below soils and into fractured bedrock, and it is unknown if the resulting biological and hydrologic dynamics in bedrock have a significant impact on carbon cycling. Here we show substantial production of CO 2 in weathered bedrock at 4–8 m below the thin soils (<0.5 m thick) of a Northern California forest using innovative monitoring technology for sampling gases and water in fractured rock. The deep CO 2 production supports a persistent upward flux of CO 2(g) year‐round from bedrock to soil, constituting between 2% and 29% of the average daily CO 2 efflux from the land surface. When water is rapidly transported across the fractured bedrock vadose zone, nearly 50% of the CO 2 produced in the bedrock dissolves into water, promoting water‐rock interaction and export of dissolved inorganic carbon (DIC) from the unsaturated zone to groundwater, constituting as much as 80% of the DIC exiting the hillslope. Such CO 2 production in weathered bedrock is subject to unique moisture, temperature, biological, and mineralogical conditions which are currently missing from terrestrial carbon models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

The mid-quarternary climatic transition as the free response of a three-variable dynamical model

A simplified version of a previously described dynamical model governing global ice mass, atmospheric carbon dioxide, and mean ocean temperature is shown to possess solutions, in a realistic parameter range, that can replicate the main features of the climatic variations implied by the full, two million years, Quaternary delta-O-18 record. These variations include a major 'transition' between a low-ice delta-O-18, low variance mode before roughly 900 kyr BP to a high-ice, high (near 100 kyr period) variance mode after that time to the present. The model contains only three free parameters in this simplified form. No external earth-orbital forcing is prescribed; i.e., the model represents only internal dynamics. From the previous studies it seems clear that additional variance representing such features as the 'rapid' deglaciation and the phase of the major Quaternary oscillation can be largely explained with no more than four additional parameters representing an internal asymmetry and the external perodic forcing. The present results, therefore, constitute a first-order account for the existence of the 'ice age' fluctuations over the last two million years, including the concomitant variations of atmospheric CO2.

Saltzman, Barry↗
NASA NTRS2020

Causes of slowing‐down seasonal CO2 amplitude at Mauna Loa

Changing amplitude of the seasonal cycle of atmospheric CO2 (SCA) in the northern hemisphere is an emerging carbon cycle property. Mauna Loa (MLO) station (20°N, 156°W), which has the longest continuous northern hemisphere CO2 record, shows an increasing SCA before the 1980s (p < .01), followed by no significant change thereafter. We analyzed the potential driving factors of SCA slowing‐down, with an ensemble of dynamic global vegetation models (DGVMs) coupled with an atmospheric transport model. We found that slowing‐down of SCA at MLO is primarily explained by response of net biome productivity (NBP) to climate change, and by changes in atmospheric circulations. Through NBP, climate change increases SCA at MLO before the 1980s and decreases it afterwards. The effect of climate change on the slowing‐down of SCA at MLO is mainly exerted by intensified drought stress acting to offset the acceleration driven by CO2 fertilization. This challenges the view that CO2 fertilization is the dominant cause of emergent SCA trends at northern sites south of 40°N. The contribution of agricultural intensification on the deceleration of SCA at MLO was elusive according to land–atmosphere CO2 flux estimated by DGVMs and atmospheric inversions. Our results also show the necessity to adequately account for changing circulation patterns in understanding carbon cycle dynamics observed from atmospheric observations and in using these observations to benchmark DGVMs.

Mauna Loa↗
DOE OSTI2024

Time-Resolved Probing of the Iodobenzene C-Band Using XUV-Induced Electron Transfer Dynamics

Time-resolved extreme ultraviolet spectroscopy was used to investigate photodissociation within the iodobenzene C-band. The carbon–iodine bond of iodobenzene was photolyzed at 200 nm, and the ensuing dynamics were probed at 10.3 nm (120 eV) over a 4 ps range. Two product channels were observed and subsequently isolated by using a global fitting method. Their onset times and energetics were assigned to distinct electron transfer dynamics initiated following site-selective ionization of the iodine photoproducts, enabling the electronic states of the phenyl fragments to be identified using a classical over-the-barrier model for electron transfer. In combination with previous theoretical work, this allowed the corresponding neutral photochemistry to be assigned to (1) dissociation via the 7B2, 8A2, and 8B1 states to give ground-state phenyl, Ph(X), and spin–orbit excited iodine and (2) dissociation through the 7A1 and 8B2 states to give excited-state phenyl, Ph(A), and ground-state iodine. The branching ratio was determined to be 87 ± 4% Ph(X) and 13 ± 4% Ph(A). Similarly, the corresponding amount of energy deposited into the internal phenyl modes in these channels was determined to be 44 ± 10 and 65 ± 21%, respectively, and upper bounds to the channel rise times were found to be 114 ± 6 and 310 ± 60 fs.

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

Lithium Deposition-Induced Fracture of Carbon Nanotubes and Its Implication to Solid-State Batteries

The increasing demand for safe and dense energy storage has shifted research focus from liquid electrolyte-based Li-ion batteries toward solid-state batteries (SSBs). However, the application of SSBs is impeded by uncontrollable Li dendrite growth and short circuiting, the mechanism of which remains elusive. Herein, we conceptualize a scheme to visualize Li deposition in the confined space inside carbon nanotubes (CNTs) to mimic Li deposition dynamics inside solid electrolyte (SE) cracks, where the high-strength CNT walls mimic the mechanically strong SEs. We observed that the deposited Li propagates as a creeping solid in the CNTs, presenting an effective pathway for stress relaxation. When the stress-relaxation pathway is blocked, the Li deposition-induced stress reaches the gigapascal level and causes CNT fracture. Mechanics analysis suggests that interfacial lithiophilicity critically governs Li deposition dynamics and stress relaxation. Furthermore, our study offers critical strategies for suppressing Li dendritic growth and constructing high-energy-density, electrochemically and mechanically robust SSBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Estimating CO 2 fluxes through integrating spatial and temporal input layers via deep learning algorithms

Background Accurate estimation of net ecosystem exchange of CO 2 fluxes (Fc) is essential for understanding carbon cycle processes and assessing ecosystem carbon budgets. However, conventional modeling approaches often emphasize temporal dynamics while overlooking the pronounced spatial heterogeneity within the footprint of eddy covariance (EC) towers, potentially limiting predictive accuracy and interpretability of Fc estimates. To address this challenge, we developed a spatiotemporal model that integrates high-resolution footprint-weighted spatial information with sequential environmental drivers. Results The integrated model combines a deeper graph convolutional network to characterize fine-scale spatial variability within EC footprints and a gated recurrent unit network to capture temporal dependencies in biophysical conditions. Using multi-year flux tower observations, remote sensing vegetation indices and footprint modeling, we evaluate the proposed method across three land cover types. This spatiotemporal model consistently outperforms temporal-only and spatial-only baselines, achieving the highest overall accuracy (R 2 = 0.9569) and the lowest RMSE (1.8128 μmol m −2 s −1 ) and MAE (1.1939 μmol m −2 s −1 ). Performance gains are particularly evident in ecosystems with strong vegetation heterogeneity, where spatial structure substantially modulates Fc variability. Conclusions This study demonstrates the importance of joint modeling spatial heterogeneity and temporal dynamics for improving Fc estimation and provides a robust method for advancing footprint-based Fc estimates across diverse ecosystems, supporting refined assessments of terrestrial carbon fluxes, and enhancing scientific foundations for carbon studies.

CO2 flux estimate↗
DOE OSTI2021

MOFLUX Intensified Soil Moisture Extremes Decrease Soil Organic Carbon Decomposition: Modeling Archive

This Modeling Archive is in support the publication “Intensified Soil Moisture Extremes Decrease Soil Organic Carbon Decomposition: A Mechanistic Modeling Analysis” (Liang et al., 2021). Here we provide model code, inputs, outputs and evaluation datasets for the Microbial ENzyme Decomposition (MEND) model for the Missouri Ozarks AmeriFlux eddy covariance measurement site (MOFLUX) near Ashland, Missouri USA. The MEND model was developed with explicit representation of microbial and enzyme pools to mechanistically simulate the role of microbial organisms and extracellular enzymes in soil organic carbon (SOC) decomposition. Long-term SOC dynamics under intensified moisture extremes are studied using the MEND model that is parameterized with 11 years of measurements from the MOFLUX forest. The model explicitly represents microbial dormancy and resuscitation, different types of SOC-degrading enzymes, and how they vary with changes in soil moisture (Wang et al. 2015, 2019). A combination of two levels of frequency and severity of soil moisture, as well as a control with normal interannual variability, are used to simulate a range of moisture scenarios over 100 years. The code of Microbial-ENzyme Decomposition (MEND) as well as the input and output data are included in the archive. A user’s manual (MEND_Readme.pdf) is included with instructions for compiling and running the model to simulate soil organic carbon decomposition under various moisture scenarios. This dataset contains the modelling archive contained within a compressed (*.zip) file, a file-level metadata file in comma separate (*.csv) format, and two instructional files in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Interplay of microbial communities with mineral environments in coralline algae

Coralline algae are worldwide carbonate builders, considered to be foundational species and biodiversity hotspots. Coralline habitats face increasing pressure from human activities and effects related to Global Change, yet their ecological properties and adaptive responses remain poorly understood. The relationships of the algal microbiota with the mineral bioconstructions, as well as plasticity and resilience of coralline holobionts in a changing environment, are of particular interest. In the Gulf of California, Neogoniolithon trichotomum (Rhodophyta) is the main carbonate builder in tidal pools. We performed a multi-disciplinary assessment of the N. trichotomum microstructure using XRD, SEM microscopy and SR-FTIR spectromicroscopy. In the algal perithallus, magnesium-calcite and aragonite were spatially segregated and embedded in a polysaccharide matrix (rich in sulfated polysaccharides). Mg-calcites (18-19 mol% Mg) were the main mineral components of the thallus overall, followed by iron carbonates related to dolomite (ankerite) and siderite. Minerals of late evaporitic sequences (sylvite and bischofite) were also present, suggesting potential halophilic microenvironments within the algal thalli. The diverse set of abundant halophilic, halotolerant and oligotrophic taxa, whose abundance increase in the summer, further suggests this condition. We created an integrated model, based on environmental parameters and the microbiota distribution, that identified temperature and nutrient availability (particularly nitrate and silicate) as the main parameters related to specific taxa patterns. Among these, Hahella, Granulossicoccus, Ferrimonas, Spongiibacteraceae and cyanobacterial Xenococcaceae and Nostocaceae change significantly between seasons. These bacterial components might play relevant roles in algal plasticity and adaptive responses to a changing environment. This study contributes to the understanding of the interplay of the prokaryotic microbiota with the mineral microenvironments of coralline algae. Because of their carbonates with potential resistance to dissolution in a higher pCO 2 world and their seasonally dynamic bacteria, coralline algae are relevant targets to study coastal resilience and carbonated systems responses to changing environments.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2016

Aboveground Biomass Variability Across Intact and Degraded Forests in the Brazilian Amazon

Deforestation rates have declined in the Brazilian Amazon since 2005, yet degradation from logging, re, and fragmentation has continued in frontier forests. In this study we quantified the aboveground carbon density (ACD) in intact and degraded forests using the largest data set of integrated forest inventory plots (n 359) and airborne lidar data (18,000 ha) assembled to date for the Brazilian Amazon. We developed statistical models relating inventory ACD estimates to lidar metrics that explained70 of the variance across forest types. Airborne lidar-ACD estimates for intact forests ranged between 5.0 +/- 2.5 and 31.9 +/- 10.8 kg C m(exp -2). Degradation carbon losses were large and persistent. Sites that burned multiple times within a decade lost up to 15.0 +/- 0.7 kg C m(-2)(94%) of ACD. Forests that burned nearly15 years ago had between 4.1 +/- 0.5 and 6.8 +/- 0.3 kg C m(exp -2) (22-40%) less ACD than intact forests. Even for low-impact logging disturbances, ACD was between 0.7 +/- 0.3 and 4.4 +/- 0.4 kg C m(exp -2)(4-21%) lower than unlogged forests. Comparing biomass estimates from airborne lidar to existing biomass maps, we found that regional and pan-tropical products consistently overestimated ACD in degraded forests, under-estimated ACD in intact forests, and showed little sensitivity to res and logging. Fine-scale heterogeneity in ACD across intact and degraded forests highlights the benefits of airborne lidar for carbon mapping. Differences between airborne lidar and regional biomass maps underscore the need to improve and update biomass estimates for dynamic land use frontiers, to better characterize deforestation and degradation carbon emissions for regional carbon budgets and Reduce Emissions from Deforestation and forest Degradation(REDD+).

Longo, Marcos↗
NASA NTRS2022

Dynamical Perturbation of the Stratosphere by a Pyrocumulonimbus Injection of Carbonaceous Aerosols

The Pacific Northwest pyrocumulonimbus Event (PNE) took place in British Columbia during the evening and night-time hours between the 12th and 13th of August 2017. Several pyroconvective clouds erupted in this occasion, and released in the upper troposphere/lower stratosphere unprecedented amounts of carbonaceous aerosols (300 ktn). Only a few years later, an even larger pyroCb injection took place over Australia. This event, named the Australian New Year (ANY) event, injected up to 1100 ktn of aerosol between December 29th 2019 and January 4th 2020. Such large injections of carbonaceous aerosol modify the stratospheric radiative budgets, locally perturbing stratospheric temperatures and winds. In this study, we use the Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) to study the pertubations on the stratospheric meteorology induced by an aerosol injection of the magnitude of the PNE. Our simulations include the radiative interactions of aerosols, so that their impact on temperatures and winds are explicitly simulated. We show how the presence of the carbonaceous aerosols from the pyroCb causes the formation and maintenance of a synoptic scale stratospheric anticyclone. We follow this disturbance considering the potential vorticity anomaly and the brown carbon aerosol loading and we describe its dynamical and thermodynamical structure and its evolution in time. The analysis presented here shows that the simulated anticyclone undergoes daily expansion-compression cycles governed by the radiative heating, which are directly related to the vertical motion of the plume, and that the aerosol radiative heating is essential in maintaining the anticyclone itself.

Pyrocumulonimbus↗
NASA NTRS1991

The chemical composition of the dust-free Martian atmosphere - Preliminary results of a two-dimensional model

This paper describes a two-dimensional model of the Martian atmosphere, in which chemical, radiative and dynamical processes are treated interactively. The model is developed for a carbon dioxide-hydrogen-oxygen-nitrogen atmosphere and provides estimates of concentrations for 19 chemical species. The dynamical equations are expressed in the transformed Eulerian coordinates. The wave driving and eddy mixing coefficients resulting from gravity and Rossby wave absorption are computed consistently with the evolving distribution of the mean zonal wind. The net diabatic heating/cooling rate is derived from a detailed radiative scheme including the contributions of CO2, O3, H2O and O2, and is computed consistently with the calculated distribution of temperature and trace species quantities. The computed temperature field as well as the meridional and seasonal variations of ozone column abundance are in good agreement with the distributions observed by Mariner 9 and Viking spacecrafts and the results obtained by previous studies. The present version of the model does not include the effects of dust, clouds and polar hood and only the chemistry in a dust-free atmosphere is considered.

Moreau, D.↗
DOE OSTI2025

GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics

Data package for Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon This data is published under a CC0 license. The authors encourage data reuse and request attribution by referencing the below citations for the data packages and associated manuscript. Please cite as: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics. [Data Set] PNNL DataHub. doi: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. MSV000097435: GLBRC soil yearlong incubation 13C-SIP-Lipidomics [Data Set] MassIVE. doi:10.25345/C57659T3K Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon. In Prep This data package consists of compound-specific 13C SIP-lipidomics data from a yearlong tracer incubation experiment designed to investigate microbial lipid persistence in switchgrass bioenergy crop soils. In order to explore how lipid structure may modulate the persistence of C in soil lipids, we leveraged soils from two sites (Michigan - sandy texture, Wisconsin - silty texture) operated by the U.S. Department of Energy-funded Great Lakes Bioenergy Research Center (GLBRC). These sites had comparable climates, identical management practices, but contrasting soil textures, allowing us to assess the variability of lipid accrual or degradation in soils as well as provide insight regarding the degree to which edaphic properties may regulate the retention of soil lipids. Untargeted lipidomics analyses were performed to identify 13C-labeled lipids in the soil microbiome after long-term incubation. Soils were supplemented with 100 micrograms glucose per gram dry soil (99 atom % 13C or natural abundance for paired control) and incubated; samples were collected two months and one year after glucose addition. Lipid extracts (MPLEx) were analyzed by LC-MS/MS and identified using LIQUID. Calculation of isotopic enrichment of lipids was performed by targeted approach using TarMet to quantify lipid isotopologues and IsoCorrectoR to correct for natural abundance isotopes. Contents: Data package contents reported here are the first version and contain downstream analysis files for the raw LC-MS mass spectrometry files (.mzXML) deposited at the MassIVE database repository under accession MSV000097435 (80 experimental runs; 5.85 GB) | MassIVE DOI: 10.25345/C57659T3K. Support files include the additional data download 'Read Me' file containing data descriptor information. Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. Data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location. Available Data Downloads (0.3 GB): "GLBRC soil yearlong incubation 13C-SIP-Lipidomics_readme.txt" - 'Read Me' data package content file (txt) "GLBRC_DataPackage_analysis files" - Data processing files (Rmd) and saved intermediate data processing outputs (rds, csv, xlsx) "GLBRC_13C_lipidomics_dataset.xlsx" - processed data in tabular format (xlsx) Linked Software: LIQUID LC-MS Analysis Software | 10.5281/zenodo.6459462 Lipid Mini-On Software Tools | 10.5281/zenodo.1492803 pmartR Omics Statistical Software | 10.5281/zenodo.6108667 xcms (v4.3.3) TarMet (v1.1.1) IsoCorrectoR (1.24.0) Funding Acknowledgments: This research was supported by an Early Career Research Program award funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research (OBER) Genomic Science program under FWP 68292, FWP 07880 and EMSL Exploratory Research Project 51095. A portion of this work was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by OBER and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RLO1830.

Rempfert, Kaitlin R [Pacific Northwest National La↗
NASA NTRS2003

Vacancy Mediated Mechanism of Nitrogen Substitution in Carbon Nanotubes

Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented.

Srivastava, Deepak↗