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At least 487 records · Page 27

Using Stable Carbon Isotopes of Seasonal Ecosystem Respiration to Determine Permafrost Carbon Loss

High latitude warming and permafrost thaw will expose vast stores of deep soil organic carbon (SOC) to decomposition. Thaw also changes water movement causing either wetter or drier soil. The fate of deep SOC under different thaw and moisture conditions is unclear. We measured weekly growing-season δ 13 C of ecosystem respiration (Recoδ 13 C) across thaw and moisture conditions (Shallow-Dry; Deep-Dry; Deep-Wet) in a soil warming manipulation. Deep SOC loss was inferred from known δ 13 C signatures of plant shoot, root, surface soil, and deep soil respiration. In addition, a two-year-old vegetation removal treatment (No Veg) was used to isolate surface and deep SOC decomposition contributions to Reco. In No Veg, seasonal Recoδ 13 C indicated that deep SOC loss increased as the soil column thawed while in vegetated areas root contributions appeared to dominate Reco. The Recoδ 13 C differences between Shallow-Dry and Deep-Dry were significant but surprisingly small. This most likely suggests that, under dry conditions, soil-warming stimulates root and surface SOC respiration with a negative 13 C signature that opposes the more positive 13 C signal from increased deep SOC respiration. In Deep-Wet conditions Recoδ 13 C suggests reduced deep SOC loss but could also reflect altered diffusion or methane (CH 4 ) dynamics. Together these results demonstrate that frequent Recoδ 13 C measurements can detect deep SOC loss, and that plants confound the signal. In conclusion, soil profile δ 13 C measurements, vegetation removal across thaw gradients, and isotopic effects of CH 4 dynamics could further deconvolute deep SOC loss via surface Reco.

54 ENVIRONMENTAL SCIENCES↗

Temperature Profile of the Solution Vessel of an Accelerator-Driven Subcritical Fissile Solution System

Dynamic System Simulation (DSS) models of fissile solution systems have been developed and verified against a variety of historical configurations. DSS techniques have been applied specifically to subcritical accelerator-driven systems using fissile solution fuels of uranium. Initial DSS models were developed in DESIRE, a specialized simulation scripting language. In order to tailor the DSS models to specifically meet needs of system designers they were converted to a Visual Studio implementation, and one of these subsequently to National Instrument’s LabVIEW for human factors engineering and operator training. Specific operational characteristics of subcritical accelerator-driven systems have been examined using a DSS model tailored to this particular class using fissile fuel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF

The free energy profile for electron flow through the bacterial deca-heme cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific heme groups. First estimates of reorganization free energies λ yield a range consistent with expectations for partially solvent exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of λ with polarizable force field dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.

Environmental Molecular Sciences Laboratory↗

Rarefaction-driven Rayleigh–Taylor instability. Part 1. Diffuse-interface linear stability measurements and theory

Theory and experiments are reported that explore the behaviour of the Rayleigh–Taylor instability initiated with a diffuse interface. Experiments are performed in which an interface between two gases of differing density is made unstable by acceleration generated by a rarefaction wave. Well-controlled, diffuse, two-dimensional and three-dimensional, single-mode perturbations are generated by oscillating the gases either side to side, or vertically for the three-dimensional perturbations. The puncturing of a diaphragm separating a vacuum tank beneath the test section generates a rarefaction wave that travels upwards and accelerates the interface downwards. This rarefaction wave generates a large, but non-constant, acceleration of the order of $1000g_{0}$ , where $g_{0}$ is the acceleration due to gravity. Initial interface thicknesses are measured using a Rayleigh scattering diagnostic and the instability is visualized using planar laser-induced Mie scattering. Growth rates agree well with theoretical values, and with the inviscid, dynamic diffusion model of Duff et al. ( Phys. Fluids , vol. 5, 1962, pp. 417–425) when diffusion thickness is accounted for, and the acceleration is weighted using inviscid Rayleigh–Taylor theory. The linear stability formulation of Chandrasekhar ( Proc. Camb. Phil. Soc. , vol. 51, 1955, pp. 162–178) is solved numerically with an error function diffusion profile using the Riccati method. This technique exhibits good agreement with the dynamic diffusion model of Duff et al. for small wavenumbers, but produces larger growth rates for large-wavenumber perturbations. Asymptotic analysis shows a $1/k^{2}$ decay in growth rates as $k\rightarrow \infty$ for large-wavenumber perturbations.

42 ENGINEERING↗

Post-puff SOL broadening on MAST-U under high-recycling conditions: evidence consistent with cross-field transport changes

Transient broadening of the scrape-off layer (SOL) density profile can modify main-chamber first-wall particle fluxes and divertor loading, yet its control parameters remain debated between divertor-regime transitions, neutral dynamics and changes in cross-field transport. We investigate fueling-driven SOL density-profile evolution and post-fueling relaxation on MAST-Upgrade (MAST-U) in ohmic L-mode, using two otherwise similar double-null Conventional Divertor discharges (I p = 450 kA, B T = 0.33 T) with identical 50 ms low-field side gas puffs; the only intentional difference is the puff start time. Upstream Thomson scattering shows that both discharges develop a transient far-SOL density profile modification, expressed as an increased SOL-width metric λ n e and a far-SOL enhancement consistent with a shoulder-like signature. In the earlier-puff case, the SOL-width metric remains elevated after puff termination and the post-puff decay time scales are systematically longer across the analysed radii. Outer-target Langmuir probes indicate high-recycling conditions during the analysed window (few-eV T e with radially peaked j sat,∥ and q ∥ profiles, without signatures of deep detachment). The outer-divertor collisionality proxy Λ div is elevated in both cases and does not discriminate between the different post-puff persistence. The target-integrated ion flux proxy ∫ J sat dA evolves nearly identically in both discharges when aligned to the puff start. Taken together, these observations suggest that the late/post-puff upstream SOL evolution is not set by parallel exhaust to the outer targetalone and is more consistent with upstream cross-field redistribution, with a possible role for plasma–neutral coupling and fueling geometry.

MAST-U↗

Numerical Modeling of Atmospheric Rime Ice Accretion on an Airfoil Using an Eulerian Approach

This paper presents an approach to numerically simulate the inherently unsteady rime ice accretion problem on a two-dimensional airfoil and elucidate the associated variations under different icing conditions. The airflow field and the water impingement on the airfoil are obtained based on an Eulerian two-phase model. A dynamic mesh strategy is employed to unsteadily account for the changes in the ice profile and its impact on the air and droplet flow by continuously reconstructing the computational grid at each time-step through smoothing and layering mechanisms. All main icing modules including the airflow field, droplet trajectory, icing thickness profile, and mesh management are fully coupled within the same computational framework without resorting to any external tools. Classical icing theory is employed to model the rime ice roughness, and it is assumed that the ice accretes in a direction normal to the airfoil surface. The governing Reynolds-averaged Navier–Stokes (RANS) conservation equations along with the energy and continuity equations are solved to produce the velocity and temperature fields. A convective film heat transfer coefficient is computed based on the surface heat flux and a recovery temperature which takes into account the dissipative heat release in the boundary layer in the vicinity of the airfoil surface. With the implemented strategy and calculating the convective heat transfer coefficient, the water film thickness is also calculated along with the ice shape. Furthermore, the model is validated by comparing the local collection efficiency distribution and ice shape with experimental data, and the results show that the implemented approach provides acceptable predictions of ice accretion profiles and rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Ultrahigh-Capacity Rocksalt Cathodes Enabled by Cycling-Activated Structural Changes

Mn-redox-based oxides and oxyfluorides are considered the most promising earth-abundant high-energy cathode materials for next-generation lithium-ion batteries. While high capacities are obtained in high-Mn content cathodes such as Li- and Mn-rich layered and spinel-type materials, local structure changes and structural distortions ( often lead to voltage fade, capacity decay, and impedance rise, resulting in unacceptable electrochemical performance upon cycling. In the present study, structural transformations that exploit the high capacity of Mn-rich oxyfluorides while enabling stable cycling, in stark contrast to commonly observed structural changes that result in rapid performance degradation, are reported. Here, it is shown that upon cycling of a cation-disordered rocksalt (DRX) cathode (Li 1.1 Mn 0.8 Ti 0.1 O 1.9 F 0.1 , an ultrahigh capacity of ≈320 mAh g –1 (energy density of ≈900 Wh kg –1 ) can be obtained through dynamic structural rearrangements upon cycling , along with a unique voltage profile evolution and capacity rise. At high voltage, the presence of Mn 4+ and Li + vacancies promotes local cation ordering, leading to the formation of domains of a “δ phase” within the disordered framework. On deep discharge, Mn 4+ reduction, along with Li + insertion transform the structure to a partially ordered DRX phase with a β'-LiFeO 2 -type arrangement. At the nanoscale, domains of the in situ formed phases are randomly oriented, allowing highly reversible structural changes and stable electrochemical cycling. These new insights not only help explain the superior electrochemical performance of high-Mn DRXbut also provide guidance for the future development of Mn-based, high-energy density oxide, and oxyfluoride cathode materials.

25 ENERGY STORAGE↗

Effect of Through-Thickness Friction Stir Processing Parameters on Weld Repair and Modification of Fusion-Welded AA6061 Aluminum Alloy

Through-thickness friction stir processing was successfully carried out for microstructure modification and elimination of fusion defects of the gas metal arc welds by applying the process on as-welded joints. Variation in rotational speed from 750 to 1050 rpm and traveling speed from 50 to 200 mm/min resulted in minor changes (approximately 1 µm) in the grain size of nugget zone, while this variation in elongation result was up to 40%. The hardness profile, the width of softening zone, minimum hardness and fracture location also changed for different processing conditions. Furthermore, the defects were vanished efficiently across the welds profile by this method. The results also verified the geometric dynamic recrystallization phenomena as a dominant mechanism of microstructural modification.

36 MATERIALS SCIENCE↗

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

Membrane permeability is a key property to consider during the drug design process, and particularly vital when dealing with small molecules that have intracellular targets as their efficacy highly depends on their ability to cross the membrane. In this work, we describe the use of umbrella sampling Molecular Dynamics (MD) computational modeling to comprehensively assess the passive permeability profile of a range of compounds through a lipid bilayer. The model was initially calibrated through in vitro validation studies employing a Parallel Artificial Membrane Permeability Assay (PAMPA). The model was subsequently evaluated for its quantitative prediction of permeability profiles for a series of custom synthesized and closely related compounds. The results exhibited substantially improved agreement with the PAMPA data, relative to alternative existing methods. Our work introduces a computational model that underwent progressive molding and fine-tuning as a result of its synergistic collaboration with numerous in vitro PAMPA permeability assays. The presented computational model introduces itself as a useful, predictive tool for permeability prediction.

59 BASIC BIOLOGICAL SCIENCES↗

Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics

Oriented attachment (OA) of nanoparticles is an important crystal growth pathway in the synthesis of hierarchical structures. Although a significant understanding of OA has been made, the effect of atomistic misalignment and the roles of solvent/particle and particle/particle interactions on the structure–energy relationship during an OA remain elusive. In this study, we perform molecular dynamics simulations to calculate the potential of mean force (PMF) profile for gibbsite particle translation on a gibbsite slab with 1 or 2 intervening water layers (1W or 2W). The structures of the gibbsite surfaces and the confined water are analyzed to determine how the number and type of hydrogen bonds (H-bonds) influence the free energy profile during the translation. The PMF profile exhibits a periodicity of length 5.078 Å, consistent with the gibbsite unit cell size along the translation direction. The changes in the surface–water and water–water hydrogen bond network and water and surface OH groups’ orientations during the translation are strongly coupled with the changes in the PMF profile in the 1W case. However, when increasing the number of intervening water layers from 1W to 2W, the particle/slab misalignment becomes a dominant factor controlling the behavior of the PMF profile. We also establish a method to quantify misalignment between the particle and the slab, which exhibits a strong correlation with the free energy for the 2W case. These results shed more light into the roles of particle/slab misalignment and hydrogen bond network in the OA of mineral particles in aqueous solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermoelastic Anomaly of Iron Carbonitride Across the Spin Transition and Implications for Planetary Cores

Carbon and nitrogen are considered as candidate light elements present in planetary cores. However, there is limited understanding regarding the structure and physical properties of Fe-C-N alloys under extreme conditions. Here diamond anvil cell experiments were conducted, revealing the stability of hexagonal-structured Fe 7 (N 0.75 C 0.25 ) 3 up to 120 GPa and 2100 K, without undergoing any structural transformation or dissociation. Notably, the thermal expansion coefficient and Grüneisen parameter of the alloy exhibit a collapse at 55–70 GPa. First-principles calculations suggest that such anomaly is associated with the spin transition of iron within Fe 7 (N 0.75 C 0.25 ) 3 . Our modeling indicates that the presence of ∼1.0 wt% carbon and nitrogen in liquid iron contributes to 9–12% of the density deficit of the Earth's outer core. The thermoelastic anomaly of the Fe-C-N alloy across the spin transition is likely to affect the density and seismic velocity profiles of (C,N)-rich planetary cores, thereby influencing the dynamics of such cores.

Geology↗

Spatial co-transcriptomics reveals discrete stages of the arbuscular mycorrhizal symbiosis

Abstract The symbiotic interaction of plants with arbuscular mycorrhizal (AM) fungi is ancient and widespread. Plants provide AM fungi with carbon in exchange for nutrients and water, making this interaction a prime target for crop improvement. However, plant–fungal interactions are restricted to a small subset of root cells, precluding the application of most conventional functional genomic techniques to study the molecular bases of these interactions. Here we used single-nucleus and spatial RNA sequencing to explore both Medicago truncatula and Rhizophagus irregularis transcriptomes in AM symbiosis at cellular and spatial resolution. Integrated, spatially registered single-cell maps revealed infected and uninfected plant root cell types. We observed that cortex cells exhibit distinct transcriptome profiles during different stages of colonization by AM fungi, indicating dynamic interplay between both organisms during establishment of the cellular interface enabling successful symbiosis. Our study provides insight into a symbiotic relationship of major agricultural and environmental importance and demonstrates a paradigm combining single-cell and spatial transcriptomics for the analysis of complex organismal interactions.

59 BASIC BIOLOGICAL SCIENCES↗

Observation of strongly forbidden solid effect dynamic nuclear polarization transitions via electron-electron double resonance detected NMR

We present electron paramagnetic resonance experiments for which solid effect dynamic nuclear polarization transitions were observed indirectly via polarization loss on the electron. This use of indirect observation allows characterization of the dynamic nuclear polarization (DNP) process close to the electron. Frequency profiles of the electron-detected solid effect obtained using trityl radical showed intense saturation of the electron at the usual solid effect condition, which involves a single electron and nucleus. However, higher order solid effect transitions involving two, three, or four nuclei were also observed with surprising intensity, although these transitions did not lead to bulk nuclear polarization—suggesting that higher order transitions are important primarily in the transfer of polarization to nuclei nearby the electron. Similar results were obtained for the SA-BDPA radical where strong electron-nuclear couplings produced splittings in the spectrum of the indirectly observed solid effect conditions. Observation of high order solid effect transitions supports recent studies of the solid effect, and suggests that a multi-spin solid effect mechanism may play a major role in polarization transfer via DNP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A novel, magnetically driven convergent Richtmyer–Meshkov platform

Here, we introduce a novel experimental platform for the study of the Richtmyer–Meshkov instability in a cylindrically converging geometry using a magnetically driven cylindrical piston. Magnetically driven solid liner implosions are used to launch a shock into a liquid deuterium working fluid and, ultimately, into an on-axis rod with a pre-imposed perturbation. The shock front trajectory is tracked through the working fluid and up to the point of impacting the rod through the use of on axis photonic Doppler velocimetry. This configuration allows for precise characterization of the shock state as it impacts the perturbed rod interface. Monochromatic x-ray radiography is used to measure the post-shock interface evolution and rod density profile. The ALEGRA MHD model is used to simulate the dynamics of the experiment in one dimension. We show that late in time the perturbation growth becomes non-linear as evidenced by the observation of high-order harmonics, up to n = 5. Two dimensional simulations performed using a combination of the GORGON MHD code and the xRAGE radiation hydrodynamics code suggest that the late time non-linear growth is modified by convergence effects as the bubbles and spikes experience differences in the pressure of the background flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Symmetry and scaling in one-dimensional compressible two-phase flow

Investigations of shock compression of heterogeneous materials often focus on the shock front width and overall profile. The number of experiments required to fully characterize the dynamic response of a material often belie the structure–property relationships governing these aspects of a shock wave. Recent observations measured a pronounced shock-front width on the order of 10 s of ns in particulate composites. We focus on particulate composites with disparate densities and investigate whether the mechanical interactions between the phases are adequate to describe this emergent behavior. The analysis proceeds with a general Mie–Grüneisen equation of state for the matrix material, a general drag force law with general power-law scaling for the particle-matrix coupling of the phases, and a volume fraction-dependent viscosity. Lie group analysis is applied to one-dimensional hydrodynamic flow equations for the self-consistent interaction of particles embedded in a matrix material. The particle phase is characterized by a particle size and volume fraction. The Lie group analysis results in self-similar solutions reflecting the symmetries of the flow. The symmetries lead to well-defined scaling laws, which may be used to characterize the propagation of shock waves in particle composites. An example of the derived scaling laws for shock attenuation and rise time is shown for experimental data on shock-driven tungsten-loaded polymers. A key result of the Lie analysis is that there is a relationship between the exponents characterizing the form of the drag force and the exponent characterizing the shock velocity and its attenuation in a particulate composite. Comparison to recent experiments results in a single exponent that corresponds to a conventional drag force.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.

36 MATERIALS SCIENCE↗

Modelling of sawtooth-induced fast ion transport in positive and negative triangularity in TCV

Internal kinks are a common magneto hydro-dynamic (MHD) instability observed in tokamak operation when the q profile in the plasma core is close to unity. This MHD instability impacts both the transport of the bulk plasma (current, particle and energy transport) and minority species, such as fast ions. In TCV (R 0 /a = 0.88 m/0.25 m) the fast ion population is generated in the plasma by neutral beam tangential injection of energies up to 28 keV. TCV features 16 active shaping coils permitting a great flexibility in plasma shape, including negative triangularity (δ) configurations that show surprisingly high confinement. This study focuses on the transport of fast ions induced by sawteeth, by comparing two triangularity cases and simulation results with experimental data. Comparison of two equilibria with opposite δ shows that the fast ion drifts are larger for δ < 0. Furthermore, the sawtooth-induced transport in this case is larger than δ > 0 in similar conditions. Additionally, comparison with experimental data confirms the dominance of the modification of thermal kinetic profiles following the sawtooth crash in explaining drops in the neutron rates and FIDA signals. Additional fast ion diffusion, however, improves the interpretation of the experimental data. For δ < 0, the amplitude of the perturbation better representing the experimental data is larger. Finaly, an exploratory study for 50 keV particles (soon available in TCV) shows that the situation does not worsen for such particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Mode-coupling effects in anisotropic flow in heavy-ion collisions

Higher-order anisotropic flows in heavy-ion collisions are affected by nonlinear mode coupling effects. It has been suggested that the associated nonlinear hydrodynamic response coefficients probe the transport properties and are largely insensitive to the spectrum of initial density fluctuations of the medium created in these collisions. To test this suggestion, we explore nonlinear mode coupling effects in event-by-event viscous fluid dynamics, using two different models for the fluctuating initial density profiles, and compare the nonlinear coupling coefficients between the initial eccentricity vectors before hydrodynamic expansion and the final flow vectors after the expansion. For several mode coupling coefficients we find significant sensitivity to the initial fluctuation spectrum. Finally, they all exhibit strong sensitivity to the specific shear viscosity at freeze-out, but only weak dependence on the shear viscosity during hydrodynamic evolution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗