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At least 883 records · Page 49

Atmospheric Brown Carbon on the Tibetan Plateau: Regional Differences in Chemical Composition and Light Absorption Properties

In this work, fine particulate matter (PM 2.5 ) filter samples were collected from two high-altitude remote sites located in the southern (QOMS) and northern (WLG) regions of the Tibetan Plateau (TP) to explore the regional differences in brown carbon (BrC) properties. Chemical differences in BrC composition representative of these two areas were inferred from molecular-level analysis of the PM 2.5 samples using high-performance liquid chromatography coupled with photodiode array and high-resolution mass spectrometry detectors. The results show that more polar BrC chromophores were abundant in QOMS samples, while contributions from polar and less polar chromophores were comparable in WLG samples. A higher mass absorption coefficient of BrC was observed at QOMS than at WLG. Strong BrC chromophores in QOMS samples were identified as oxygenated aromatics and nitrophenol compounds, while organosulfate compounds were found in the WLG sample. The results of this study indicate regional differences in BrC chromophores and provide insights into their sources and chemical processes, which should be considered for predictive understanding and modeling of the radiative forcing of aerosol in the TP area.

54 ENVIRONMENTAL SCIENCES↗

Incorporating the Acclimation of Photosynthesis and Leaf Respiration in the Noah‐MP Land Surface Model: Model Development and Evaluation

Abstract Realistic simulation of leaf photosynthetic and respiratory processes is needed for accurate prediction of the global carbon cycle. These two processes systematically acclimate to long‐term environmental changes by adjusting photosynthetic and respiratory traits (e.g., the maximum photosynthetic capacity at 25°C ( V cmax,25 ) and the leaf respiration rate at 25°C ( R 25 )) following increasingly well‐understood principles. While some land surface models (LSMs) now account for thermal acclimation, they do so by assigning empirical parameterizations for individual plant functional types (PFTs). Here, we have implemented an Eco‐Evolutionary Optimality (EEO)‐based scheme to represent the universal acclimation of photosynthesis and leaf respiration to multiple environmental effects, and that therefore requires no PFT‐specific parameterizations, in a standard version of the widely used LSM, Noah MP. We evaluated model performance with plant trait data from a 5‐year experiment and extensive global field measurements, and carbon flux measurements from FLUXNET2015. We show that observed R 25 and V cmax,25 vary substantially both temporally and spatially within the same PFT ( C.V. >20%). Our EEO‐based scheme captures 62% of the temporal and 70% of the spatial variations in V cmax,25 (73% and 54% of the variations in R 25 ). The standard scheme underestimates gross primary production by 10% versus 2% for the EEO‐based scheme and generates a larger spread in r (correlation coefficient) across flux sites (0.79 ± 0.16 vs. 0.84 ± 0.1, mean ± S.D.). The standard scheme greatly overestimates canopy respiration (bias: ∼200% vs. 8% for the EEO scheme), resulting in less CO 2 uptake by terrestrial ecosystems. Our approach thus simulates climate‐carbon coupling more realistically, with fewer parameters.

Ren, Yanghang [Department of Earth System Science ↗

Temperature dependence of the energy bandgap of multi-layer hexagonal boron nitride

The temperature dependence of the energy bandgap of hexagonal boron nitride (h-BN) has been probed via photoluminescence emission characteristics of a donor-to-acceptor pair transition in a 20-layer h-BN epilayer. The results indicate that the universal behavior of bandgap decreasing with temperature is absent in multi-layer h-BN. Below 100 K, the bandgap energy variation with temperature, E g vs. T, is dominated by the electron-phonon coupling and conforms to the common behavior of redshift with an increase in temperature. At T > 100 K, the bandgap shows an unusual blueshift with temperature, which can be attributed to the unique behavior of the in-plane thermal expansion coefficient of h-BN that becomes negative above around 60 K. Although both graphite and h-BN have negative thermal expansion coefficients in a broad temperature range, graphite has a zero energy bandgap, which makes h-BN a unique semiconductor to exhibit this unusual temperature dependence of the energy bandgap.

42 ENGINEERING↗

Fluctuation-enhanced electric conductivity in electrolyte solutions

Significance Using fluctuating hydrodynamics, we demonstrate that thermal fluctuations contribute to charge transport in binary electrolyte solutions. We show the existence of an enhancement, or renormalization, of the electric conductivity due to the coupling between fluctuations of charge and fluid velocity. This coupling results in nontrivial corrections to the classical Poisson–Nernst–Planck equations, which are of the order of the square root of the salt concentration and therefore significant even for dilute solutions. Our calculations predict a cation–anion cross-diffusion coefficient that is in quantitative agreement with experimental measurements. Our findings have important implications for the fields of both mesoscale hydrodynamics and electrolyte transport.

97 MATHEMATICS AND COMPUTING↗

Analysis of Reverse Flow Restriction Device to Prevent Dryout Fuel Damage during BWR Instability

Boiling Water Reactors (BWRs) are subjected to instabilities due to thermal hydraulics feedback or coupled Neutronics-thermal hydraulics feedback. Feedback is affected by many reactor parameters that could destabilize the core such as distribution of pressure drop across the core, axial power shape, subcooling level at the core inlet, radial power peaking factor, reactivity coefficients, and others. There are three common modes of instability in BWRs: single channel instability, core-wide instability, and regional instability. Each instability mode could damage the fuel if the power oscillations are left without an intervention like reactor scram. However, the instability problem becomes more dangerous if the automatic reactor scram is lost, like in Anticipated Transient without Scram (ATWS) accidents. A reverse flow restriction device (RFRD) would mitigate this problem. Core simulation using TRACE/PARCS code has been used to examine the potential effect of restricting the flow in the downward direction on mitigation of the power and flow oscillations to increase the safety of BWRs. The presented results demonstrate the ability of the device on limiting flow oscillation amplitude in the one bundle where it is used, on an adjacent bundle without it and reducing the power peak when the flow is low and power is high during BWR power oscillations. This exercise demonstrates the potential of previously described hardware device on preventing clad temperature excursion to keep the fuel safe from dryout damage and provide encouraging results ahead of the planned more detailed investigation where the device is to be used in more bundles up to full core. In the future work it is planned to examine the effect of device installed in a fraction of the bundles on the flow rate in other bundles. Also, the effect on the characteristics of dryout and rewetting and the resulting temperature excursions with and without the device will be given special attention. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A multi-prong approach towards the development of high performance Temperature sensor using MWCNTs/Al2O3 composite film

Highlights: • MWCNTs/Al{sub 2}O{sub 3} composite based self-standing highly sensitive temperature sensor. • Optimization of film thickness to achieve best performance of the device. • Effect of carrier drift under strong electron-phonon coupling is examined. • Non-contact measurements reveal possibilities of ambient environment monitoring. • Highly stable and reproducible response bidding commercial scale production. - Abstract: We report fabrication of high-performance temperature sensor from free-standing MWCNTs/Al{sub 2}O{sub 3} composite film where a multi-prong approach was undertaken to enhance sensor performance. Film thickness was varied until a threshold value was reached by playing surface-area to volume-ratio factor leading to enormous improvements in crucial sensor parameters–temperature coefficient of resistance (TCR) and thermal hysteresis. Increased TCR resulted in high sensitivity, ultrafast response and negligible hysteresis loss. Besides, effect of carrier-drift transport under strong electron-phonon scattering is investigated by permutation of channel-length and external DC bias. Observed TCR value is −0.96%/°C for 16.53 μm thick film, at 2 V applied-bias voltage for 1 mm channel-length. Moreover, the sensor exhibited negligible hysteresis loss along-with response and recovery times of ∼40 s and ∼185 s respectively. Non-contact mode temperature measurements also demonstrated excellent performance. Fabricated sensors exhibited good stability and negligible drift for six-months. These studies are significant towards fabricating simple, highly-sensitive, economic heat sensor with high reproducibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An adaptive least-squares global sensitivity method and application to a plasma-coupled combustion prediction with parametric correlation

We introduce an efficient non-intrusive surrogate-based methodology for global sensitivity analysis and uncertainty quantification. Modified covariance-based sensitivity indices (mCov-SI) are defined for outputs that reflect correlated effects. The overall approach is applied to simulations of a complex plasma-coupled combustion system with disparate uncertain parameters in sub-models for chemical kinetics and a laser-induced breakdown ignition seed. The surrogate is based on an Analysis of Variance (ANOVA) expansion, such as widely used in statistics, with orthogonal polynomials representing the ANOVA subspaces and a polynomial dimensional decomposition (PDD) representing its multi-dimensional components. The coefficients of the PDD expansion are obtained using a least-squares regression, which both avoids the direct computation of high-dimensional integrals and affords an attractive flexibility in choosing sampling points. This facilitates importance sampling using a Bayesian calibrated posterior distribution, which is fast and thus particularly advantageous in common practical cases, such as our large-scale demonstration, for which the asymptotic convergence properties of polynomial expansions cannot be realized due to computation expense. Effort, instead, is focused on efficient finite-resolution sampling. Standard covariance-based sensitivity indices (Cov-SI) are employed to account for correlation of the uncertain parameters. Magnitude of Cov-SI is unfortunately unbounded, which can produce extremely large indices that limit their utility. Alternatively, mCov-SI are then proposed in order to bound this magnitude $\in$ [0, 1]. The polynomial expansion is coupled with an adaptive ANOVA strategy to provide an accurate surrogate as the union of several low-dimensional spaces, avoiding the typical computational cost of a high-dimensional expansion. It is also adaptively simplified according to the relative contribution of the different polynomials to the total variance. Finally, the approach is demonstrated for a laser-induced turbulent combustion simulation model, which includes parameters with correlated effects.

42 ENGINEERING↗

Enhanced relaxed physical factorization preconditioner for coupled poromechanics

The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled poromechanics. For its application, however, it is necessary to invert blocks with the algebraic form C^ = (C + βFF T ), where C is a symmetric positive definite matrix, FF T a rank-deficient term, and β a real non-negative coefficient. The inversion of C^, performed in an inexact way, can become unstable for large values of β, as it usually occurs at some stages of a full poromechanical simulation. In this work, we propose a family of algebraic techniques to stabilize the inexact solve with C^. This strategy can prove useful in other problems as well where such an issue might arise, such as augmented Lagrangian preconditioning techniques for Navier-Stokes or incompressible elasticity. First, we introduce an iterative scheme obtained by a natural splitting of matrix C^. Second, we develop a technique based on the use of a proper projection operator annihilating the near-kernel modes of C^. Both approaches give rise to a novel class of preconditioners denoted as Enhanced RPF (ERPF). Furthermore, effectiveness and robustness of the proposed algorithms are demonstrated in both theoretical benchmarks and real-world large-size applications, outperforming the native RPF preconditioner.

97 MATHEMATICS AND COMPUTING↗

Investigation of the influence of geomechanical and hydrogeological properties on surface uplift at In Salah [Systematic investigation of the influence of geomechanical and hydrogeological properties on surface uplift at In Salah]

Coupled reservoir and geomechanical simulations are significantly important to understand the long-term behavior of geologic carbon storage (GCS) systems. In this study, we performed coupled fluid flow and geomechanical modeling of CO 2 storage using available field data to (1) validate our existing numerical model and (2) perform parameter estimation via inverse modeling to identify the impact of key geomechanical (Young's modulus and Biot's coefficient) and hydrogeological (permeability and anisotropy ratio) properties on surface uplift and the pore pressure buildup at In Salah in Algeria. Furthermore, two sets of surface uplift data featuring low and high uplifts above two injection wells and the maximum change in the pore pressure due to CO 2 injection were used to constrain the inverse model.

58 GEOSCIENCES↗

Investigating Electron Conductivity Regimes in the Bacterial Cytochrome Wire OmcS

The anaerobic bacterium Geobacter sulfurreducens produces extracellular, electronically conductive cytochrome polymer wires that are conductive over micron length scales. Structure models from cryo-electron microscopy data show OmcS wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. However, the mechanism by which this heme arrangement supports long-range electronic conduction remains unknown. Structure models from cryo-electron microscopy data show these wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. Existing computational models using static heme redox potentials and coupling energies fail to explain experimental observations, predicting conductances 10,000 to 100,000 times lower than measured values. Here, we investigate how dynamic disorder affects site energies, interheme coupling, and long-range electronic conductivity within these cytochrome wires. We introduce an approach to extract charge carrier site information directly from Kohn–Sham density functional theory, without employing projector schemes, and show that site and coupling energies are highly sensitive to changes in interheme geometry and the surrounding electrostatic environment. Unlike models that incorporate dynamic disorder as a thermally averaged quantity, our quantum charge carrier model incorporates proxies for dynamic disorder through decoherence corrections, yielding predicted diffusion coefficient closer to what is expected from experiment and comparable with other organic-based electronic materials. Based on these simulations, we propose that the instantaneous fluctuations of the local electrostatic environment can transiently lift energy degeneracies and delocalize charge carriers. Furthermore, these studies reveal how incorporating dynamic fluctuations associated with the environment resolves the discrepancy between theory and experiment in microbial cytochrome wires and highlight design principles for bioinspired, heme-based conductive materials.

Bioinorganic chemistry↗

Transport modeling of convection dominated helicon discharges in Proto-MPEX with the B2.5-Eirene code

Data-constrained interpretative analyses of plasma transport in convection dominated helicon discharges in the Proto-MPEX linear device, and predictive calculations with additional Electron Cyclotron Heating/Electron Bernstein Wave (ECH/EBW) heating, are reported. The B2.5-Eirene code, in which the multi-fluid plasma code B2.5 is coupled to the kinetic Monte Carlo neutrals code Eirene, is used to fit double Langmuir probe measurements and fast camera data in front of a stainless-steel target. The absorbed helicon and ECH power (11 kW) and spatially constant anomalous transport coefficients that are deduced from fitting of the probe and optical data are additionally used for predictive simulations of complete axial distributions of the densities, temperatures, plasma flow velocities, particle and energy fluxes, and possible effects of alternate fueling and pumping scenarios. The somewhat hollow electron density and temperature radial profiles from the probe data suggest that Trivelpiece-Gould wave absorption is the dominant helicon electron heating source in the discharges analyzed here. There is no external ion heating, but the corresponding calculated ion temperature radial profile is not hollow. Rather it reflects ion heating by the electron-ion equilibration terms in the energy balance equations and ion radial transport resulting from the hollow density profile. With the absorbed power and the transport model deduced from fitting the sheath limited discharge data, calculated conduction limited higher recycling conditions were produced by reducing the pumping and increasing the gas fueling rate, resulting in an approximate doubling of the target ion flux and reduction of the target heat flux.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Transient Modeling and Simulation of a Generic Stable Salt Reactor

A SAM system-level model of a generic stable salt reactor has been developed to investigate thermal-hydraulic behavior and safety performance under steady and transient conditions. The model integrates information generated from a reactor physics analysis using PROTEUS and PERSENT, and a computation fluid dynamics (CFD) analysis using STAR-CCM+. A loose, iterative coupling scheme between PROTEUS and SAM is implemented to calculate the equilibrium power and temperature distributions in the steady-state critical core condition. The converged steady-state model is then used in PERSENT to calculate the four reactivity feedback temperature coefficients (Doppler, fuel density, coolant density, and core radial expansion) and kinetic parameters that are needed in SAM to model the temperature feedback effects in transient simulations. Within the fully enclosed liquid fuel pins, natural convection is the dominant heat transfer mechanism. The STAR-CCM+ model of the fuel pin considers conjugate heat transfer from the liquid fuel salt to the pin cladding and external reactor coolant. The CFD results of the axial and radial temperature profiles are used to empirically determine an effective fuel salt thermal conductivity in the SAM fuel pin model so that the temperatures predicted by the SAM model match as closely as possible the CFD results. In the central region of the fuel pin, the effective thermal conductivity is as high as similar to 60 times the physical fuel salt thermal conductivity. The whole-plant SAM model is then used to simulate an unprotected station blackout transient. The results of this simulation showed that the large negative fuel axial expansion reactivity feedback reduces fission power to similar to 2.4% nominal power. The core is cooled by natural circulation, which removes heat in the core to the emergency heat removal system, and ultimately, to the ambient. However, peak fuel salt and cladding temperatures can potentially reach as high as 1500 K, albeit briefly, if the shutdown mechanism fails to operate.

stable salt reactor; transient simulations; system↗

De Magnete et Meteorite: Cosmically Motivated Materials

Meteorites, likely the oldest source of magnetic material known to mankind, are attracting renewed interest in the science and engineering community. Worldwide focus is on tetrataenite, a uniaxial ferromagnetic compound with the tetragonal L1(0) crystal structure comprised of nominally equiatomic Fe-Ni that is found naturally in meteorites subjected to extraordinarily slow cooling rates, as low as 0.3 K per million years. Here, the favorable permanent magnetic properties of bulk tetrataenite derived from the meteorite NWA 6259 are quantified. The measured magnetization approaches that of Nd-Fe-B (1.42 T) and is coupled with substantial anisotropy (1.0-1.3 MJ/m(3)) that implies the prospect for realization of technologically useful coercivity. A highly robust temperature dependence of the technical magnetic properties at an elevated temperature (20-200 degrees C) is confirmed, with a measured temperature coefficient of coercivity of -0.005%/ K, over one hundred times smaller than that of Nd-Fe-B in the same temperature range. These results quantify the extrinsic magnetic behavior of chemically ordered tetrataenite and are technologically and industrially significant in the current context of global supply chain limitations of rare-earth metals required for present-day high-performance permanent magnets that enable operation of a myriad of advanced devices and machines.

Lewis, LH↗

Investigation of in-plane- and z-polarized intersubband transitions in pyramid-shaped InAs/GaAs quantum dots coupled to wetting layer: Size and shape matter

In this work, the effects of the shape and size on the intersubband electronic and optical properties of three-dimensional self-assembled pyramid-shaped InAs/GaAs quantum dots (QDs) were investigated in detail. More precisely, in-plane- and z-polarized transitions dipole moment (TDM), oscillator strength (OS), and absorption coefficients of P-to-S, WL-to-P, and WL-to-S transitions were studied as a function of the QD height. The P-to-S TDM showed to be strong and purely in-plane-polarized transition dominating two others. However, the TDMs and OSs of WL-to-P and WL-to-S transitions which are in-plane- and z-polarized transitions, respectively, showed a competition behavior for short and tall QDs. The former dominates for short QDs, and the latter for tall QDs. The physical reasons behind these interesting phenomena were also explained using the probability of finding the carriers in the pyramid region attached to the WL. The theoretical results are in good agreement with experimental data reported for short QDs [Appl. Phys. Lett. 82, 630 (2003)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Two-fluid physical modeling of superconducting resonators in the ARTEMIS framework

In this work, we implement a new London equation module for superconductivity in the GPU-enabled ARTEMIS framework, and couple it to a finite-difference time-domain solver for Maxwell's equations. We apply this two-fluid approach to model a superconducting coplanar waveguide (CPW) resonator. We validate our implementation by verifying that the theoretical skin depth and reflection coefficients can be obtained for several superconductive materials, with different London penetration depths, over a range of frequencies. Our convergence studies show that the algorithm is second-order accurate in both space and time, except at superconducting interfaces where the approach is spatially first-order. In our CPW simulations, we leverage the GPU scalability of our code to compare the two-fluid model to more traditional approaches that approximate superconducting behavior and demonstrate that superconducting physics can show comparable performance to the assumption of quasi-infinite conductivity as measured by the Q-factor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Constraint energy minimizing generalized multiscale finite element method for multi-continuum Richards equations

In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced order methods are demanded. Combining these techniques with nonlinearity, we will consider in this paper a dual-continuum model which is generalized as a multi-continuum model for a coupled system of nonlinear Richards equations as unsaturated flows, in complex heterogeneous fractured porous media; and we will solve it by a novel multiscale approach utilizing the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM). In particular, such a nonlinear system will be discretized in time and then linearized by Picard iteration (whose global convergence is proved theoretically). Subsequently, we tackle the resulting linearized equations by the CEM-GMsFEM and obtain proper offline multiscale basis functions to span the multiscale space (which contains the pressure solution). More specifically, we first introduce two new sources of samples, and the GMsFEM is used over each coarse block to build local auxiliary multiscale basis functions via solving local spectral problems, that are crucial for detecting high-contrast channels. Second, per oversampled coarse region, local multiscale basis functions are created through the CEM as constrainedly minimizing an energy functional. Various numerical tests for our approach reveal that the error converges with the coarse-grid size and that only few oversampling layers as well as basis functions are needed.

97 MATHEMATICS AND COMPUTING↗

ESR lineshape and {sup 1}H spin-lattice relaxation dispersion in propylene glycol solutions of nitroxide radicals – Joint analysis

Electron Spin Resonance (ESR) spectroscopy and Nuclear Magnetic Relaxation Dispersion (NMRD) experiments are reported for propylene glycol solutions of the nitroxide radical: 4-oxo-TEMPO-d{sub 16} containing {sup 15}N and {sup 14}N isotopes. The NMRD experiments refer to {sup 1}H spin-lattice relaxation measurements in a broad frequency range (10 kHz–20 MHz). A joint analysis of the ESR and NMRD data is performed. The ESR lineshapes give access to the nitrogen hyperfine tensor components and the rotational correlation time of the paramagnetic molecule. The NMRD data are interpreted in terms of the theory of paramagnetic relaxation enhancement in solutions of nitroxide radicals, recently presented by Kruk et al. [J. Chem. Phys. 138, 124506 (2013)]. The theory includes the effect of the electron spin relaxation on the {sup 1}H relaxation of the solvent. The {sup 1}H relaxation is caused by dipole-dipole interactions between the electron spin of the radical and the proton spins of the solvent molecules. These interactions are modulated by three dynamic processes: relative translational dynamics of the involved molecules, molecular rotation, and electron spin relaxation. The sensitivity to rotation originates from the non-central positions of the interacting spin in the molecules. The electronic relaxation is assumed to stem from the electron spin–nitrogen spin hyperfine coupling, modulated by rotation of the radical molecule. For the interpretation of the NMRD data, we use the nitrogen hyperfine coupling tensor obtained from ESR and fit the other relevant parameters. The consistency of the unified analysis of ESR and NMRD, evaluated by the agreement between the rotational correlation times obtained from ESR and NMRD, respectively, and the agreement of the translation diffusion coefficients with literature values obtained for pure propylene glycol, is demonstrated to be satisfactory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Updated Thermofluid Performance of the Simplified Flat Variant of the HEMJ

Our group has recently developed and studied “finger”-type divertors that are a simplified version of the helium-cooled modular divertor with multiple jets (HEMJ) using coupled computational fluid dynamics and thermal stress simulations. Such a simplified geometry could reduce complexity and cost given the large number of fingers required to cover the total divertor target area. Previous experimental studies for this simplified flat design reported lower heat transfer coefficients and higher pressure drops than the HEMJ, contrary to numerical predictions. Subsequent measurements determined that the original test section had significant dimensional variations in the jet exit holes. A new test section was therefore manufactured and tested in the Georgia Tech (GT) helium loop. The experimental results presented here for this test section at maximum heat flux of 7.1 MW/m 2 are in good agreement with numerical predictions. Correlations developed from these experimental data are extrapolated to predict the maximum heat flux that can be accommodated by the flat design and the coolant pumping power requirements under prototypical conditions. Lastly, numerical simulations are used to estimate the sensitivity of the flat design to geometric variations typical of manufacturing tolerances and variations in the gap width.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗