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At least 271 records · Page 15

Personalized and uncertainty-aware coronary hemodynamics simulations: From Bayesian estimation to improved multi-fidelity uncertainty quantification

Non-invasive simulations of coronary hemodynamics have improved clinical risk stratification and treatment outcomes for coronary artery disease, compared to relying on anatomical imaging alone. However, simulations typically use empirical approaches to distribute total coronary flow amongst the arteries in the coronary tree, which ignores patient variability, the presence of disease, and other clinical factors. Further, uncertainty in the clinical data often remains unaccounted for in the modeling pipeline. We present an end-to-end uncertainty-aware pipeline to (1) personalize coronary flow simulations by incorporating vessel-specific coronary flows as well as cardiac function; and (2) predict clinical and biomechanical quantities of interest with improved precision, while accounting for uncertainty in the clinical data. We assimilate patient-specific measurements of myocardial blood flow from clinical CT myocardial perfusion imaging to estimate branch-specific coronary artery flows. Simulated noise in the clinical data is used to estimate the joint posterior distributions of the model parameters using adaptive Markov Chain Monte Carlo sampling. Additionally, the posterior predictive distribution for the relevant quantities of interest is determined using a new approach combining multi-fidelity Monte Carlo estimation with non-linear, data-driven dimensionality reduction. This leads to improved correlations between high- and low-fidelity model outputs. Our framework accurately recapitulates clinically measured cardiac function as well as branch-specific coronary flows under measurement noise uncertainty. We observe substantial reductions in confidence intervals for estimated quantities of interest compared to single-fidelity Monte Carlo estimation and state-of-the-art multi-fidelity Monte Carlo methods. This holds especially true for quantities of interest that showed limited correlation between the low- and high-fidelity model predictions. In addition, the proposed multi-fidelity Monte Carlo estimators are significantly cheaper to compute than traditional estimators, under a specified confidence level or variance. The proposed pipeline for personalized and uncertainty-aware predictions of coronary hemodynamics is based on routine clinical measurements and recently developed techniques for CT myocardial perfusion imaging. The proposed pipeline offers significant improvements in precision and reduction in computational cost.

Bayesian parameter estimation↗

Impact of gasoline composition on the effects of nitric oxide on autoignition and knock in a DISI engine

Modern spark-ignition engines use exhaust gas recirculation (EGR) to dilute the charge and suppress knock, enabling the use of higher compression ratios and/or more optimum combustion phasing for higher efficiency. The effectiveness of EGR is affected by the composition of the fuel and its chemical-kinetic interactions with combustion products. Among those, nitric oxide (NO) has been shown to strongly affect autoignition reactivity. However, the impact of fuel composition of the effect of NO on reactivity is not well-understood. Here, in this study, engine experiments were conducted to assess the impact of NO seeded to the intake on knock-limited operation of two gasoline fuels (high cycloalkane content, or HCA, and high olefin content, or HO). Results showed that compositionally-different fuels responded differently to NO. HCA, which was less knock-limited than HO for NO < 200 ppm, became more knock-limited for NO > 200 ppm. Moreover, it was found that differences in knock between fuels were caused by differences in autoignition chemistry and not in the sequential autoignition process of the end gas that occurs due to thermal stratification. Chemical kinetic simulations were performed to better understand the experimental results. For HCA, intermediate-temperature heat release had a greater impact on autoignition reactivity than low-temperature heat release, while the opposite was observed for HO. For both fuels, NO enhances the magnitude of low-temperature heat release via NO + HO 2 → NO 2 + OH. The effect of NO on reactivity was stronger for HCA because OH produced from NO helped to overcome the OH quenching effect of cyclopentane, a main species in HCA. In contrast, HO had relatively strong inherent low-temperature chemistry arising from iso-octane, which reduced the impact of NO on reactivity. For the range of NO mole fractions tested in this study, in-cylinder NO increased fuel’s knock propensity, especially for fuels with mild low-temperature chemistry.

Autoignition↗

Dehumidification energy storage using a stratified liquid desiccant tank

Liquid desiccants can play an important role in reducing dehumidification energy requirements in the built environment. Because they are in a liquid state, the desiccant can be easily stored and then used to dehumidify buildings during peak energy consumption periods. By maintaining stratification between concentrated and diluted desiccant solutions, a single tank can be used to store liquid desiccant for energy storage purposes. Using a stratified tank instead of separate tanks for dilute and concentrated solutions will reduce storage costs and increase energy storage densities for liquid desiccant systems. This paper describes the experimental validation and one-dimensional modeling of a stratified liquid desiccant tank. The stratified tank prototype developed achieved 80 % of the theoretical energy storage density based on an imposed desiccant concentration change. Here, the stratified tank model was able to reasonably reproduce the experimental results. Using this model, the impact of varying operational conditions on the energy density of the stratified liquid desiccant energy storage was evaluated. Depending on the operating conditions, stratified liquid desiccant energy storage using aqueous LiCl up to 40 wt% can achieve energy storage densities in excess of 330 kWh/m 3 .

25 ENERGY STORAGE↗

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗

Developing Science-based fueling protocols for 250-bar hydrogen tanks onboard hydrogen ferries: Experiments and modeling

Combined modeling and experimental studies are reported of the fueling of a large (28 kg capacity) 250-bar Type IV hydrogen tank of the type being deployed on early hydrogen ferries, such as the MV Sea Change. The primary goal was to determine how such tanks can be successfully fueled with hydrogen (state of charge greater than 97%) within 45 minutes without exceeding the 82 °C temperature limit for such tanks. The modeling studies show that a gas injector is needed to avoid thermal stratification during hydrogen fueling which can result in potential hot spots. Empirically, precooling of the hydrogen to 0 °C was found to be needed in some of the cases examined, as ambient conditions greatly affected the need for a precooling to achieve the 45-minute fill time desired by end users. The experimental results afforded a calibration of the engineering model SOFIL for these large 250-bar tanks, which now enables using SOFIL to predict volume-averaged hydrogen fueling temperatures to an accuracy of ±2.7°C for these tanks. The model can therefore be used to evaluate potential scenarios for development of a standardized fueling methodology for ferries utilizing large Type-IV tanks.

08 HYDROGEN↗

Numerical validation of scaling laws for stratified turbulence

Recent theoretical progress using multiscale asymptotic analysis has revealed various possible regimes of stratified turbulence. Notably, buoyancy transport can either be dominated by advection or diffusion, depending on the effective Péclet number of the flow. Two types of asymptotic models have been proposed, which yield measurably different predictions for the characteristic vertical velocity and length scale of the turbulent eddies in both diffusive and non-diffusive regimes. The first, termed a ‘single-scale model’, is designed to describe flow structures having large horizontal and small vertical scales, while the second, termed a ‘multiscale model’, additionally incorporates flow features with small horizontal scales, and reduces to the single-scale model in their absence. By comparing predicted vertical velocity scaling laws with direct numerical simulation data, we show that the multiscale model correctly captures the properties of strongly stratified turbulence within regions dominated by small-scale isotropic motions, whose volume fraction decreases as the stratification increases. Meanwhile its single-scale reduction accurately describes the more orderly, layer-like, quiescent flow outside those regions.

Mechanics↗

Shear-free, inhomogeneous turbulence in a stably stratified fluid

High-resolution large eddy simulations are conducted of locally forced, shear-free turbulence in the presence of an initially sharp density interface. The simulations are reminiscent of oscillating grid turbulence experiments used to isolate the effect of turbulent diffusion and entrainment from background shear. By simulating such a flow we avoid common challenges of the experiments such as secondary-flow contamination due to sidewall effects and the inevitable interaction of the stratifying agent and forcing region. To address the latter concern, we add a heating term (potential energy sink) to the governing equations in the forcing layer, thereby preventing a heat flux through the source region. This modification sets up a continuous stratification in the mixed layer that is often assumed to be negligible in experiments. Despite this difference, we are able to make meaningful comparisons in terms of the overall entrainment rate, which varies as a power law with a turbulent Richardson number. Two exponents, −2 and −1, are measured depending on the definition of the Richardson number and entrainment rate used. The definition leading to −1 is consistent with most experiments, and we argue it is the superior choice if one is able to measure the relevant quantities. We also verify the self-similar scaling of turbulence velocity and length scales in the homogeneous fluid and propose ‘inner’ and ‘outer’ scalings for the stratified cases based on a local Froude number. The detailed scaling results are useful for turbulence model validation.

54 ENVIRONMENTAL SCIENCES↗

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗

Dissolved Organic Carbon in Coastal Waters: Global Patterns, Stocks and Environmental Physical Controls

Abstract Dissolved organic carbon (DOC) in coastal waters is integral to biogeochemical cycling, but global and regional drivers of DOC are still uncertain. In this study we explored spatial and temporal differences in DOC concentrations and stocks across the global coastal ocean, and how these relate to temperature and salinity. We estimated a global median coastal DOC stock of 3.15 Pg C (interquartile range (IQR) = 0.85 Pg C), with median DOC concentrations being 2.2 times higher than in open ocean surface waters. Globally and seasonally, salinity was the main driver of DOC with concentrations correlated negatively with salinity, without a clear relationship to temperature. DOC concentrations and stocks varied with region and season and this pattern is likely driven by riverine inputs of DOC and nutrients that stimulate coastal phytoplankton production. Temporally, high DOC concentrations occurred mainly in months with high freshwater input, with some exceptions such as in Eastern Boundary Current margins where peaks are related to primary production stimulated by nutrients upwelled from the adjacent ocean. No spatial trend between DOC and temperature was apparent, but many regions (19 out of 25) had aligned peaks of seasonal temperature and DOC, related to increased phytoplankton production and vertical stratification at high temperatures. Links of coastal DOC with salinity and temperature highlight the potential for anthropogenic impacts to alter coastal DOC concentration and composition, and thereby ecosystem status.

Lønborg, Christian [Section for Marine Diversity a↗

A Novel Thermodynamical Predictor of Tropical High‐Cloud Area Coverage: Estimated Anvil‐Outflow Stability

The stability at the lapse-rate tropopause (LRT) was previously defined as the upper-tropospheric stability (UTS and SUT) but might underestimate the stability control on high-level clouds, since there is little direct connection between convective processes and the thermal stratification at the LRT. Here, a novel estimated anvil-outflow stability (EAS) based on the minimum stability in the upper troposphere is proposed. At the Manus site, the results show that small and large values of the LRT-based UTS and SUT both correspond to strong divergence and frequent occurrence of high-level ice clouds. In contrast, smaller EAS corresponds to stronger convective outflows to produce likely more high-level ice clouds, with a strong negative correlation. In tropics, EAS better explains the geographic distribution of high-level cloud coverage (HCC) and its temporal variations than UTS and SUT. With a strong linear correlation, EAS is likely a simple useful predictor of HCC.

54 ENVIRONMENTAL SCIENCES↗

Influence of Surface Aerosol Injection on Stratocumulus‐to‐Cumulus Transition: Cloud‐Surface Coupling and Background Aerosol Concentrations

The influence of surface aerosol injection on the stratocumulus‐to‐cumulus transition (SCT) is explored using large‐eddy simulations. We examine how cloud‐surface coupling (or the strength of the marine boundary layer (MBL) stratification that limits vertical turbulent mixing and convection) impacts the vertical transport of aerosols, and how injected aerosols influence cloud properties and associated cloud radiative effects during the SCT. By injecting aerosols at different stages of the SCT, noting that cloud is more decoupled from the surface over time due to entrainment warming, we find that cloud‐surface coupling significantly affects aerosol vertical transport. However, injection timing (before drizzle if any) does not notably affect the SCT and the efficiency of marine cloud brightening, because aerosol number concentrations due to injections at different times rapidly converge before the transition onset. By varying the background aerosol concentration, we find that injected aerosols can significantly extend the persistence of stratocumulus decks by suppressing precipitation in clean environments but have little impact on stratocumulus breakup with higher background aerosol concentrations due to saturated aerosol effects. In clean MBLs, the SCT‐delay‐induced increase in cloud fraction dominates the overall cooling effects in response to aerosols, followed by Twomey effects. These cooling effects are slightly offset by decreased liquid water path (LWP) due to entrainment drying. In polluted MBLs, the Twomey effect is more dominant, followed by cloud fraction adjustments, and these coolings are also partly offset by LWP adjustments. All the simulations are made in relatively small domains in which injected aerosols are homogenized over a short time scale.

Zhang, Haipeng [Univ. of Maryland, College Park, M↗

Enhancing Turbulent Mixing and Microphysical Uniformity in a Tall Convection‐Cloud Chamber Through Idealized Heterogeneity of Boundaries

A large convection cloud chamber has been proposed for exploring aerosol–cloud–drizzle interactions under well‐controlled turbulent conditions. Recent theoretical and numerical studies suggest that a convection cloud chamber with two heated and two cooled sidewalls can significantly enhance the liquid water content and thus benefit drizzle initiation. However, a chamber with such a sidewall configuration develops stable stratification and extremely weak turbulence therein. In this study, we conduct large‐eddy simulations of a tall convection chamber with five different sidewall configurations consisting of alternating warm and cold patches. For each configuration, the total surface area of warm patches equals that of cold patches, resulting in the same expected cloud‐free supersaturation based on a flux budget model. Results show that changing the sidewall configuration, while keeping all other factors constant, can substantially enhance turbulent mixing and improve the uniformity of thermodynamic and cloud microphysical properties in the bulk region of the chamber. In addition, turbulence strength is positively correlated with liquid water content and negatively correlated with cloud droplet number concentration, consistent with theoretical predictions. Our results highlight the advantage of building a large cloud chamber using modular patches with individually controllable temperature and humidity to achieve well‐mixed conditions.

54 ENVIRONMENTAL SCIENCES↗

Association of post-COVID phenotypic manifestations with new-onset psychiatric disease

Acute COVID-19 infection can be followed by diverse clinical manifestations referred to as Post Acute Sequelae of SARS-CoV2 Infection (PASC). Studies have shown an increased risk of being diagnosed with new-onset psychiatric disease following a diagnosis of acute COVID-19. However, it was unclear whether non-psychiatric PASC-associated manifestations (PASC-AMs) are associated with an increased risk of new-onset psychiatric disease following COVID-19. A retrospective electronic health record (EHR) cohort study of 2,391,006 individuals with acute COVID-19 was performed to evaluate whether non-psychiatric PASC-AMs are associated with new-onset psychiatric disease. Data were obtained from the National COVID Cohort Collaborative (N3C), which has EHR data from 76 clinical organizations. EHR codes were mapped to 151 non-psychiatric PASC-AMs recorded 28–120 days following SARS-CoV-2 diagnosis and before diagnosis of new-onset psychiatric disease. Association of newly diagnosed psychiatric disease with age, sex, race, pre-existing comorbidities, and PASC-AMs in seven categories was assessed by logistic regression. There were significant associations between a diagnosis of any psychiatric disease and five categories of PASC-AMs with odds ratios highest for neurological, cardiovascular, and constitutional PASC-AMs with odds ratios of 1.31, 1.29, and 1.23 respectively. Secondary analysis revealed that the proportions of 50 individual clinical features significantly differed between patients diagnosed with different psychiatric diseases. Our study provides evidence for association between non-psychiatric PASC-AMs and the incidence of newly diagnosed psychiatric disease. Significant associations were found for features related to multiple organ systems. This information could prove useful in understanding risk stratification for new-onset psychiatric disease following COVID-19. Prospective studies are needed to corroborate these findings.

60 APPLIED LIFE SCIENCES↗

A multiscale model of immune surveillance in micrometastases gives insights on cancer patient digital twins

Abstract Metastasis is the leading cause of death in patients with cancer, driving considerable scientific and clinical interest in immunosurveillance of micrometastases. We investigated this process by creating a multiscale mathematical model to study the interactions between the immune system and the progression of micrometastases in general epithelial tissue. We analyzed the parameter space of the model using high-throughput computing resources to generate over 100,000 virtual patient trajectories. We demonstrated that the model could recapitulate a wide variety of virtual patient trajectories, including uncontrolled growth, partial response, and complete immune response to tumor growth. We classified the virtual patients and identified key patient parameters with the greatest effect on the simulated immunosurveillance. We highlight the lessons derived from this analysis and their impact on the nascent field of cancer patient digital twins (CPDTs). While CPDTs could enable clinicians to systematically dissect the complexity of cancer in each individual patient and inform treatment choices, our work shows that key challenges remain before we can reach this vision. In particular, we show that there remain considerable uncertainties in immune responses, unreliable patient stratification, and unpredictable personalized treatment. Nonetheless, we also show that in spite of these challenges, patient-specific models suggest strategies to increase control of clinically undetectable micrometastases even without complete parameter certainty.

Mathematical & Computational Biology↗

A small core in Vesta inferred from Dawn’s observations

Vesta’s large-scale interior structure had previously been constrained primarily using the gravity and shape data from the Dawn mission. However, these data alone still allow a wide range of possibilities for the differentiation state of the body. The moment of inertia is arguably the most diagnostic parameter related to the radial density distribution of a planetary body, making it crucial for assessing the body’s state of internal differentiation. Determining the moment of inertia requires additional measurements of the amplitudes of small rotational motions, such as precession and nutation. Here we report an updated estimate of the moment of inertia of Vesta inferred from Dawn’s Doppler tracking via the Deep Space Network and onboard imaging data. The recovered value for Vesta’s normalized polar moment of inertia is $\overline{C}$/MR 2 = 0.4208 ± 0.0047 (where M is the mass of Vesta and R is the reference radius), which is only 6.6% lower than the homogeneous value of 0.4505. This value, combined with the gravity field and global shape, suggests that Vesta’s interior has limited density stratification beneath its howardite–eucrite–diogenite-dominated crust. We propose two possible origin scenarios that are consistent with the observed constraints. In the first scenario, Vesta’s interior did not undergo full differentiation due to late accretion. In the second scenario, Vesta originated as an impact remnant of a larger differentiated body re-accreted with non-chondritic bulk composition produced from a catastrophic impact. Vesta did not experience complete differentiation in either scenario, suggesting that its current state reflects a complex interplay between its accretion timing, thermal evolution, redistribution of 26 Al bearing melt and/or impact processes.

CNEOS 2014-01-08 bolide↗

Insights into the broadband emission of the TeV blazar Mrk 501 during the first X-ray polarization measurements

Aims.We present the first multiwavelength study of Mrk 501 that contains simultaneous very-high-energy (VHE)γ-ray observations and X-ray polarization measurements from the Imaging X-ray Polarimetry Explorer (IXPE). Methods.We used radio-to-VHE data from a multiwavelength campaign carried out between March 1, 2022, and July 19, 2022 (MJD 59639 to MJD 59779). The observations were performed by MAGIC,Fermi-LAT,NuSTAR,Swift(XRT and UVOT), and several other instruments that cover the optical and radio bands to complement the IXPE pointings. We characterized the dynamics of the broadband emission around the X-ray polarization measurements through its multiband fractional variability and correlations, and compared changes observed in the polarization degree to changes seen in the broadband emission using a multi-zone leptonic scenario. Results.During the IXPE pointings, the VHE state is close to the average behavior, with a 0.2–1 TeV flux of 20%–50% of the emission of the Crab Nebula. Additionally, it shows low variability and a hint of correlation between VHEγ-rays and X-rays. Despite the average VHE activity, an extreme X-ray behavior is measured for the first two IXPE pointings, taken in March 2022 (MJD 59646 to 59648 and MJD 59665 to 59667), with a synchrotron peak frequency > 1 keV. For the third IXPE pointing, in July 2022 (MJD 59769 to 59772), the synchrotron peak shifts toward lower energies and the optical/X-ray polarization degrees drop. All three IXPE epochs show an atypically low Compton dominance in theγ-rays. The X-ray polarization is systematically higher than at lower energies, suggesting an energy stratification of the jet. While during the IXPE epochs the polarization angles in the X-ray, optical, and radio bands align well, we find a clear discrepancy in the optical and radio polarization angles in the middle of the campaign. Such results further support the hypothesis of an energy-stratified jet. We modeled broadband spectra taken simultaneous to the IXPE pointings, assuming a compact zone that dominates in the X-rays and the VHE band, and an extended zone stretching farther downstream in the jet that dominates the emission at lower energies.NuSTARdata allow us to precisely constrain the synchrotron peak and therefore the underlying electron distribution. The change between the different states observed in the three IXPE pointings can be explained by a change in the magnetization and/or the emission region size, which directly connects the shift in the synchrotron peak to lower energies with the drop in the polarization degree.

Astronomy & Astrophysics↗

Performance of high-order Godunov-type methods in simulations of astrophysical low Mach number flows

High-order Godunov methods for gas dynamics have become a standard tool for simulating different classes of astrophysical flows. Their accuracy is mostly determined by the spatial interpolant used to reconstruct the pair of Riemann states at cell interfaces and by the Riemann solver that computes the interface fluxes. In most Godunov-type methods, these two steps can be treated independently, so that many different schemes can in principle be built from the same numerical framework. Because astrophysical simulations often test out the limits of what is feasible with the computational resources available, it is essential to find the scheme that produces the numerical solution with the desired accuracy at the lowest computational cost. However, establishing the best combination of numerical options in a Godunov-type method to be used for simulating a complex hydrodynamic problem is a nontrivial task. In fact, formally more accurate schemes do not always outperform simpler and more diffusive methods, especially if sharp gradients are present in the flow. For this work, we used our fully compressible Seven-League Hydro (SLH) code to test the accuracy of six reconstruction methods and three approximate Riemann solvers on two- and three-dimensional (2D and 3D) problems involving subsonic flows only. We considered Mach numbers in the range from 10 −3 to 10 −1 , which are characteristic of many stellar and geophysical flows. In particular, we considered a well-posed, 2D, Kelvin–Helmholtz instability problem and a 3D turbulent convection zone that excites internal gravity waves in an overlying stable layer. Although the different combinations of numerical methods converge to the same solution with increasing grid resolution for most of the quantities analyzed here, we find that (i) there is a spread of almost four orders of magnitude in computational cost per fixed accuracy between the methods tested in this study, with the most performant method being a combination of a low-dissipation Riemann solver and a sextic reconstruction scheme; (ii) the low-dissipation solver always outperforms conventional Riemann solvers on a fixed grid when the reconstruction scheme is kept the same; (iii) in simulations of turbulent flows, increasing the order of spatial reconstruction reduces the characteristic dissipation length scale achieved on a given grid even if the overall scheme is only second order accurate; (iv) reconstruction methods based on slope-limiting techniques tend to generate artificial, high-frequency acoustic waves during the evolution of the flow; and (v) unlimited reconstruction methods introduce oscillations in the thermal stratification near the convective boundary, where the entropy gradient is steep.

79 ASTRONOMY AND ASTROPHYSICS↗

Hierarchical Ion Interactions in the Direct Air Capture of CO 2 at Air/Aqueous Interfaces

The direct air capture (DAC) of CO 2 using aqueous solvents is plagued by slow kinetics and interfacial barriers that limit effectiveness in combating climate change. Functionalizing air/aqueous surfaces with charged amphiphiles shows promise in accelerating DAC; however, insight into these interfaces and how they evolve in time remains poorly understood. Specifically, competitive ion interactions between DAC reagents and reaction products feedback onto the interfacial structure, thereby modulating interfacial chemical composition and overall function. In this work, we probe the role of glycine amino acid anions (Gly - ), an effective CO 2 capture reagent, that promotes the organization of cationic oligomers at air/aqueous interfaces. These surfaces are probed with vibrational sum frequency generation spectroscopy and molecular dynamics simulations. Our findings demonstrate that the competition for surface sites between Gly - and captured carbonaceous anions (HCO 3 - , CO 3 2 -, carbamates) drives changes in surface hydration, which in turn tunes oligomer ordering. This phenomenon is related to a hierarchical ordering of anions at the surface that are electrostatically attracted to the surface and their ability to compete for interfacial water. These results point to new ways to tune interfaces for DAC via stratification of ions based on relative surface propensities and specific ion effects.

54 ENVIRONMENTAL SCIENCES↗