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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 667 records · Page 37

PROCESS-STRUCTURE-PROPERTY RELATIONSHIPS IN LASER POWDER BED FUSION PRODUCED 17-4 PH STEEL

Laser powder bed fusion (LPBF) is a metal additive manufacturing method that produces non-traditional microstructures as a result of the rapid solidification and thermal cycling inherent to the process. When using LPBF-produced material in application, these unique microstructures challenge the applicability of well developed mechanical property databases achieved by conventional heat treatments. For wider adoption of this technology, a more holistic understanding is necessary on how process attributes develop material structure, which dictate mechanical properties. This dissertation explores the process– structure–property relationships in LPBF 17-4 PH steel through systematic evaluation of atmospheric processing and heat treatment effects on microstructure and mechanical performance. Specimens were fabricated under controlled build environments, subjected to a range of solutionizing, homogenizing, and aging treatments, and characterized using optical microscopy, electron back scatter diffraction (EBSD), and X-ray diffraction (XRD) to quantify phase evolution. Tensile testing was performed to directly link heat treatment pathway and nitrogen absorption to mechanical performance. This work demonstrates where conventional heat treatment standards are applicable to LPBF 17-4 PH steel and where modifications are required. By directly correlating phase stability, nitrogen effects, and tensile response, this work provides practical guidelines for tailoring post-processing strategies. These findings underscore that successful application of LPBF 17-4 PH steel requires explicit consideration of both build environment and post-processing. By linking processing conditions to microstructure and performance, this work advances understanding of critical variables that govern reliability of additively manufactured precipitation-hardened stainless steels in demanding applications.

Brown, Benjamin [Kansas City National Security Cam↗

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Regular and in-plane skyrmions and antiskyrmions from boundary instabilities

We formulate a theory of skyrmion and antiskyrmion generation using magnetic field and charge current pulses. We show that the topological defect can be created at an edge of a system with Dzyaloshinskii-Moriya interaction (DMI) as well as at a boundary between regions with different DMI. We consider both perpendicular and in-plane (also known as magnetic bimerons) versions of skyrmions and antiskyrmions. We show that the magnetization twist in the vicinity of an edge or a boundary is described by a kink solution, the presence of which can instigate the generation of topological defects. We study the collective excitations of magnetization analytically and numerically, and demonstrate that under application of magnetic field and charge current pulses the magnon modes localized near boundaries can develop instabilities leading to the formation of skyrmions or antiskyrmions. As a result, due to the skyrmion and antiskyrmion Hall effects, a properly chosen current direction can push the topological defects away from the boundary, thus facilitating their generation.

36 MATERIALS SCIENCE↗

A constitutive model for sheared dense fiber suspensions

Here we propose a constitutive model to predict the viscosity of fiber suspensions, which undergoes shear thinning, at various volume fractions, aspect ratios, and shear stresses/rates. We calibrate the model using the data from direct numerical simulation and prove the accuracy by predicting experimental measurements from the literature. We use a friction coefficient decreasing with the normal load between the fibers to quantitatively reproduce the experimentally observed shear thinning in fiber suspensions. In this model, the effective normal contact force, which is directly proportional to the bulk shear stress, determines the effective friction coefficient. A rise in the shear stress reduces the effective friction coefficient in the suspension. As a result, the jamming volume fraction increases with the shear stress, resulting in a shear thinning in the suspension viscosity. Moreover, we extend the model to quantify the effects of fiber volume fraction and aspect ratio in the suspension. We calibrate this model using the data from numerical simulations for the rate-controlled shear flow. Once calibrated, we show that the model can be used to predict the relative viscosity for different volume fractions, shear stresses, and aspect ratios. The model predictions are in excellent agreement with the available experimental measurements from the literature. The findings of this study can potentially be used to tune the fiber size and volume fraction for designing the suspension rheology in various applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High-resolution planar electron beam induced current in bulk diodes using high-energy electrons

Understanding the impact of high-energy electron radiation on device characteristics remains critical for the expanding use of semiconductor electronics in space-borne applications and other radiation harsh environments. Here in this paper, we report on in situ measurements of high-energy electron radiation effects on the hole diffusion length in low threading dislocation density homoepitaxial bulk n-GaN Schottky diodes using electron beam induced current (EBIC) in high-voltage scanning electron microscopy mode. Despite the large interaction volume in this system, quantitative EBIC imaging is possible due to the sustained collimation of the incident electron beam. This approach enables direct measurement of electron radiation effects without having to thin the specimen. Using a combination of experimental EBIC measurements and Monte Carlo simulations of electron trajectories, we determine a hole diffusion length of 264 ± 11 nm for n-GaN. Irradiation with 200 kV electron beam with an accumulated dose of 24 × 10 16 electrons cm -2 led to an approximate 35% decrease in the minority carrier diffusion length.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Obesity is associated with biliary tract cancer mortality and incidence: A pooled analysis of 21 cohort studies in the Asia Cohort Consortium

Abstract Body fatness is considered a probable risk factor for biliary tract cancer (BTC), whereas cholelithiasis is an established factor. Nevertheless, although obesity is an established risk factor for cholelithiasis, previous studies of the association of body mass index (BMI) and BTC did not take the effect of cholelithiasis fully into account. To better understand the effect of BMI on BTC, we conducted a pooled analysis using population‐based cohort studies in Asians. In total, 905 530 subjects from 21 cohort studies participating in the Asia Cohort Consortium were included. BMI was categorized into four groups: underweight (<18.5 kg/m 2 ); normal (18.5‐22.9 kg/m 2 ); overweight (23‐24.9 kg/m 2 ); and obese (25+ kg/m 2 ). The association between BMI and BTC incidence and mortality was assessed using hazard ratios (HR) and 95% confidence intervals (CIs) by Cox regression models with shared frailty. Mediation analysis was used to decompose the association into a direct and an indirect (mediated) effect. Compared to normal BMI, high BMI was associated with BTC mortality (HR 1.19 [CI 1.02‐1.38] for males, HR 1.30 [1.14‐1.49] for females). Cholelithiasis had significant interaction with BMI on BTC risk. BMI was associated with BTC risk directly and through cholelithiasis in females, whereas the association was unclear in males. When cholelithiasis was present, BMI was not associated with BTC death in either males or females. BMI was associated with BTC death among females without cholelithiasis. This study suggests BMI is associated with BTC mortality in Asians. Cholelithiasis appears to contribute to the association; and moreover, obesity appears to increase BTC risk without cholelithiasis.

Oze, Isao↗

Analysis of direct and indirect noise in a next-generation aviation gas turbine combustor

A large-eddy simulation (LES) of a next-generation combustor is performed to examine effects of this combustor concepts on direct and indirect combustion noise characteristics. Direct noise is computed considering the unsteady heat release predictions while entropy fluctuations in the downstream part of the combustor are used to estimate indirect noise through the transfer function of the outlet nozzle. A low-order acoustic reconstruction technique, which utilizes the Green’s function of the configuration, is developed to compute the acoustics inside the combustor. Comparisons to experimental results are reported, showing the reasonable accuracy of the LES and combustion noise computations. The direct noise spectrum peaks at frequencies around 3 kHz because of the fast timescales associated with the chemical reactions inside the combustor. In addition, the indirect noise is dominant at low frequencies, i.e., less than 400 Hz, because of the characteristics of the entropy spectrum at the outlet nozzle. Further, compared to a conventional rich-quench-lean (RQL) combustor configuration, significant differences in the acoustics are observed, and are explained by two specific technological novelties. Firstly, the direct noise spectrum peaks at significantly higher frequencies due to the combustor’s compactness. Secondly, the entropy inhomogeneties downstream of the combustion region are an order of magnitude smaller in amplitude due to the lack of dilution with cold air. This leads to a significant reduction in the indirect noise amplitude at low frequencies, where it is the dominant source of noise. These results suggest opportunities for advanced combustion technologies to achieve substantial reductions in combustion-related noise.

42 ENGINEERING↗

Powers of magnetic graph matrix: Fourier spectrum, walk compression, and applications

Magnetic graphs, originally developed to model quantum systems under magnetic fields, have recently emerged as a powerful framework for analyzing complex directed networks. Existing research has primarily used the spectral properties of the magnetic graph matrix to study global and stationary network features. However, their capacity to model local, nonequilibrium behaviors, often described by matrix powers, remains largely unexplored. We present a combinatorial interpretation of the magnetic graph matrix powers through directed walk profiles—counts of graph walks indexed by the number of edge reversals. Crucially, we establish that walk profiles correspond to a Fourier transform of magnetic matrix powers. The connection allows exact reconstruction of walk profiles from magnetic matrix powers at multiple discrete potentials, and more importantly, an even smaller number of potentials often suffices for accurate approximate reconstruction in real networks. This shows the empirical compressibility of the information captured by the magnetic matrix. This fresh perspective suggests further applications; for example, we illustrate how powers of the magnetic matrix can identify frustrated directed cycles (e.g., feedforward loops) and can be effectively employed for link prediction by encoding local structural details in directed graphs.

complex networks↗

Quantitative Characterization of Hyper-Local Atmospheric Greenhouse Gas Sources

Atmospheric greenhouse gas (GHG) emissions are often characterized using stationary, tower-based sensors. Ground based sensors reside in the turbulent boundary layer and are subject to intense concentration impulses from hyper-local (<100m) point sources of emissions. These high frequency spikes are often filtered out in broader emission flux studies, losing valuable information about how hyper-local sources influence receptors. In this study, we investigated how empirical atmospheric data can be used to locate and quantify a concurrently measured hyper-local point source in a dense urban setting. An eddy covariance style tower and a low-cost sensor tower were deployed in various locations around an urban, hyper-local CO2/CH4 emissions source (a continuously measured restaurant exhaust vent). A model using different processing and statistical techniques was built to examine the most effective procedures for source isolation, directional location, and emission quantification. Using excess concentrations above a minimum baseline, we identify the source using bivariate polar plots and quantify the relationship between source size, receptor distance, and statistical proxies. Furthermore, we find that varying statistical thresholds allows for identification of less influential sources which are drowned out by larger or closer sources. Finally, we show that large sources can be effectively characterized using low-cost sensors, a valuable outcome informing how networks for monitoring larger areas could be implemented. This work may provide a basis for source identification and monitoring protocols for networks that feature sensors influenced by hyper-local point sources, subject to site-specific assumptions.

54 ENVIRONMENTAL SCIENCES↗

Disentangling Centrality Bias and Final-State Effects in the Production of High-𝑝 𝑇 Neutral Pions Using Direct Photon in 𝑑+Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV

Here, PHENIX presents a simultaneous measurement of the production of direct 𝛾 and 𝜋 0 in 𝑑 + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV over a 𝑝 𝑇 range of 7.5 to 18 GeV/𝑐 for different event samples selected by event activity, i.e., charged-particle multiplicity detected at forward rapidity. Direct-photon yields are used to empirically estimate the contribution of hard-scattering processes in the different event samples. Using this estimate, the average nuclear-modification factor, 𝑅$^{𝜋^0}_{dAu,EXP}$, is 0.925 ± 0.023⁢(stat) ± 0.15⁢(scale), consistent with unity for minimum-bias (MB) 𝑑+Au collisions. For event classes with low and moderate event activity, 𝑅$^{𝜋^0}_{dAu,EXP}$ is consistent with the MB value within 5% uncertainty. This result confirms that the previously observed enhancement of high-𝑝 𝑇 𝜋 0 production found in small-system collisions with low event activity is a result of a bias in interpreting event activity within the Glauber framework. In contrast, for the top 5% of events with the highest event activity, 𝑅$^{𝜋^0}_{dAu,EXP}$ is suppressed by 20% relative to the MB value with a significance of 4.5⁢𝜎, which may be due to final-state effects. This suppression corresponds to a 𝑝 𝑇 shift of 𝛿⁢𝑝 𝑇 = 0.213 ± 0.055 Gev/𝑐 at 9 Gev/𝑐.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Domain state exchange bias in a single layer FeRh thin film formed via low energy ion implantation

Modern spintronics relies heavily on the exchange bias effect to pin the orientation of ferromagnetic layers in magnetic tunnel junctions. The current implementations of exchange bias in magnetic tunnel junctions employ pristine interfaces between antiferromagnetic and ferromagnetic layers. Here we reveal an interfacial exchange bias introduced by a single-step, low-energy ion implantation process in a single layer FeRh thin film. Both 1 keV He + ions and 5 keV Fe + were investigated, their energy selected to ensure the ions would stop within the FeRh film. The ions reduce the metamagnetic transition temperature through defect generation to form a surface layer with ferromagnetic ordering. Temperature dependent magnetism measurements reveal a room temperature exchange bias between the ferromagnetic surface and the antiferromagnetic bulk of ~41 Oe in 5 keV Fe + implanted samples and ~36 Oe for 1 keV He + implanted samples. We directly scrutinize this exchange bias effect in magnetic depth profiles obtained by polarized neutron reflectometry which clearly show a pinned ferromagnetic layer adjacent to the disordered layer created by low energy Fe + ion implantation. These results reveal a novel method to implement exchange bias in an antiferromagnetic layer that can have direct application in the field of spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

3D Quantum Anomalous Hall Effect in Magnetic Topological Insulator Trilayers of Hundred‐Nanometer Thickness

Magnetic topological states refer to a class of exotic phases in magnetic materials with the non-trivial topological property determined by magnetic spin configurations. An example of such states is the quantum anomalous Hall (QAH) state, which is a zero magnetic field manifestation of the quantum Hall effect. Current research in this direction focuses on QAH insulators with a thickness of less than 10 nm. Here, molecular beam epitaxy (MBE) is employed to synthesize magnetic TI trilayers with a thickness of up to ≈106 nm. It is found that these samples exhibit well-quantized Hall resistance and vanishing longitudinal resistance at zero magnetic field. By varying the magnetic dopants, gate voltages, temperature, and external magnetic fields, the properties of these thick QAH insulators are examined and the robustness of the 3D QAH effect is demonstrated. The realization of the well-quantized 3D QAH effect indicates that the nonchiral side surface states of the thick magnetic TI trilayers are gapped and thus do not affect the QAH quantization. The 3D QAH insulators of hundred-nanometer thickness provide a promising platform for the exploration of fundamental physics, including axion physics and image magnetic monopole, and the advancement of electronic and spintronic devices to circumvent Moore's law.

36 MATERIALS SCIENCE↗

Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K 0.5 Na 0.5 NbO 3 epitaxial thin films with superdomain structures

Size effects of mesoscale ferroelectric domains on the macroscopic dielectric and piezoelectric responses in domain-engineered bulk piezocrystals have been extensively studied for more than two decades. However, less is known about the domain size effects in ferroelectric epitaxial thin films, especially for films consisting of low-symmetry ferroelectric phases and exhibits hierarchical superdomain structures. Herein, using phase-field simulations, we systemically evaluate the effective out-of-plane dielectric and piezoelectric coefficients, κ$^{*}_{33}$ and d$^{*}_{33}$, as a function of the domain periods for two types of superdomain structures in ferroelectric K 0.5 Na 0.5 NbO 3 epitaxial thin films. In one type of the superdomain structures, we find that more than 70% increase of κ$^{*}_{33}$ and nearly 20% increase of d$^{*}_{33}$ can be achieved by tuning the domain period by a few tens of nanometers. Dissimilar behaviors are found when the domain period varies along different lateral directions, suggesting anisotropic domain size effects in thin films. By analyzing the local dielectric and piezoelectric responses from each domain variants and domain walls, we reveal that the domain size effect is governed by the variation of out-of-plane polarization inside the domains. Moreover, we also demonstrate enhanced domain size effects by modulating the misfit strains and temperature to approach the polymorphic phase boundaries, suggesting tunability of the size effect by doping and strain engineering. Furthermore, our results reveal multimodal domain size dependence of dielectric and piezoelectric responses in low-symmetry ferroelectric epitaxial thin films, implying that domain size engineering can be used to tune macroscopic properties of thin-film ferroelectrics, similar to their bulk counterparts.

36 MATERIALS SCIENCE↗

Plasticity of irradiated materials at the nano and micro-scales

Here, we review here our recent work on plastic deformation in irradiated materials at the nano- and micro-scales, as revealed by Discrete Dislocation Dynamics (DDD) simulations. Two methods of including irradiation effects in the DDD framework are presented. The first directly captures the atomistic interaction mechanisms, while the second can effectively study high-dose irradiation. Computer simulations lead to new understanding of the dynamics of collective dislocation-irradiation defect interactions, as well as the quantitative analysis of the temporal and spatial characteristics associated with plastic instabilities. Based on these insights, theoretical models are developed to predict the critical conditions for dislocation channel formation. A simple probability model is proposed and demonstrated to predict the width of dislocation channels in bulk irradiated materials with good agreement with experimental data. The fundamental understanding of the origins of plastic flow localization in irradiated materials sheds light on the design of future generations of radiation-resistant materials.

36 MATERIALS SCIENCE↗

Respiration is essential for aerobic growth of Zymomonas mobilis ZM4

ABSTRACT Zymomonas mobilis is an alpha-proteobacterium that is a promising platform for industrial scale production of biofuels due to its efficient ethanol fermentation and low biomass generation. Z. mobilis is aerotolerant and encodes a complete respiratory electron transport chain, but the benefit of respiration for growth in oxic conditions has never been confirmed, despite decades of research. Growth and ethanol production of wild-type Z. mobilis is poor in oxic conditions indicating that it does not benefit from oxidative phosphorylation. Additionally, in previous studies, aerobic growth improved significantly when respiratory genes were disrupted ( ndh ) or acquired point mutations ( cydA and cydB ), even if respiration was significantly reduced by these changes. Here, we obtained clean deletions of respiratory genes ndh and cydAB , individually and in combination, and showed, for the first time, that deletion of cydAB completely inhibited O 2 respiration and dramatically reduced growth in oxic conditions. Both respiration and aerobic growth were restored by expressing a heterologous, water-forming NADH oxidase, noxE . Oxygen can have many negative effects, including formation of reactive oxygen species (ROS) or directly inactivating oxygen sensitive enzymes. Our results suggest that the effect of molecular oxygen on enzymes had a greater negative impact on Z. mobilis than formation of ROS. This result shows that the main role of the electron transport chain in Z. mobilis is reducing the intracellular concentration of molecular oxygen, helping to explain why it is beneficial for Z. mobilis to use electron transport chain complexes that have little capacity to contribute to oxidative phosphorylation. IMPORTANCE A key to producing next-generation biofuels is to engineer microbes that efficiently convert non-food materials into drop-in fuels, and to engineer microbes effectively, we must understand their metabolism thoroughly. Zymomonas mobilis is a bacterium that is a promising candidate biofuel producer, but its metabolism remains poorly understood, especially its metabolism when exposed to oxygen. Although Z. mobilis respires with oxygen, its aerobic growth is poor, and disruption of genes related to respiration counterintuitively improves aerobic growth. This unusual result has sparked decades of research and debate regarding the function of respiration in Z. mobilis . Here, we used a new set of mutants to determine that respiration is essential for aerobic growth and likely protects the cells from damage caused by oxygen. We conclude that the respiratory pathway of Z. mobilis should not be deleted from chassis strains for industrial production because this would yield a strain that is intolerant of oxygen, which is more difficult to manage in industrial settings.

09 BIOMASS FUELS↗

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Effects of experimental nitrogen deposition on soil organic carbon storage in Southern California drylands

Atmospheric nitrogen (N) deposition is enriching soils with N across biomes. Soil N enrichment can increase plant productivity and affect microbial activity, thereby increasing soil organic carbon (SOC), but such responses vary across biomes. Drylands cover ~45% of Earth's land area and store ~33% of global SOC contained in the top 1 m of soil. Nitrogen fertilization could, therefore, disproportionately impact carbon (C) cycling, yet whether dryland SOC storage increases with N remains unclear. To understand how N enrichment may change SOC storage, we separated SOC into plant–derived, particulate organic C (POC), and largely microbially derived, mineral–associated organic C (MAOC) at four N deposition experimental sites in Southern California. Theory suggests that N enrichment increases the efficiency by which microbes build MAOC (C stabilization efficiency) if soil pH stays constant. But if soils acidify, a common response to N enrichment, then microbial biomass and enzymatic organic matter decay may decrease, increasing POC but not MAOC. We found that N enrichment had no effect on C fractions except for a decrease in MAOC at one site. Specifically, despite reported increases in plant biomass in three sites and decreases in microbial biomass and extracellular enzyme activities in two sites that acidified, POC did not increase. Furthermore, microbial C use and stabilization efficiency increased in a non–acidified site, but without increasing MAOC. Instead, MAOC decreased by 16% at one of the sites that acidified, likely because it lost 47% of the exchangeable calcium (Ca) relative to controls. Indeed, MAOC was strongly and positively affected by Ca, which directly and, through its positive effect on microbial biomass, explained 58% of variation in MAOC. Finally, long–term effects of N fertilization on dryland SOC storage appear abiotic in nature, such that drylands where Ca–stabilization of SOC is prevalent and soils acidify, are most at risk for significant C loss.

59 BASIC BIOLOGICAL SCIENCES↗

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗