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At least 91 records · Page 5

Compression of tokamak boundary plasma simulation data using a maximum volume algorithm for matrix skeleton decomposition

This report demonstrates satisfactory data compression of SOLPS-ITER simulation output ranging from 2D fields, 1D profiles, and 0D scalar variables with a novel matrix decomposition approach. The singular value decomposition (SVD) scales poorly for large matrix sizes and is unsuited to the application on high dimensional data common to fusion plasma physics simulation. In this work, we employ the columns-submatrix-rows (CUR) matrix factorization technique in order to compute a low-rank approximation up to two orders of magnitude faster than the SVD, but within a nominal L2-norm relative error of ε = 10 –2 . In addition, the CUR approach maintains the original format of the data, in its extracted columns and rows, allowing for interpretable data storage at the original resolution of the simulation. We utilize an iterative algorithm to compute the CUR decomposition of simulation output by maximizing the volume, or linearly independent information content, of a low-rank submatrix contained within the data. Experiments over $\textit{n} × \textit{n}$ randomized test matrices with embedded rank-deficient features show that this maximum volume implementation of CUR matrix approximation has reduced asymptotic computational complexity on the order of n compared to the SVD, which scales approximately as $n^3$. These results show that the CUR technique can be used to effectively select time step snapshots (columns) of over 140 SOLPS-ITER output variables and the associated discretized coordinate timeseries (rows) allowing for reconstruction of the complete simulation dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Detailed comparison of renormalization scale-setting procedures based on the principle of maximum conformality

The Principle of Maximum Conformality (PMC), which generalizes the conventional Gell-Mann-Low method for scale-setting in perturbative QED to non-Abelian QCD, provides a rigorous method for achieving unambiguous scheme-independent, fixed-order predictions for physical observables consistent with the principles of the renormalization group. In addition to the original multi-scale-setting approach (PMCm), two variations of the PMC have been proposed to deal with ambiguities associated with the uncalculated higher order terms in the pQCD series, i.e. the single-scale-setting approach (PMCs) and the procedures based on ``intrinsic conformality" (PMC ∞ ). In this paper, we will give a detailed comparison of these PMC approaches by comparing their predictions for three important quantities R e+e– , R τ , and $Γ(H→b\bar{b}$) up to four-loop pQCD corrections. The PMCs approach determines an overall effective running coupling α s (Q) by the recursive use of the renormalization group equation, whose argument Q represents the actual momentum flow of the process. Our numerical results show that the PMCs method, which involves a somewhat simpler analysis, can serve as a reliable substitute for the full multi-scale PMCm method, and that it leads to more precise pQCD predictions with small residual scale dependence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The maximum carboxylation rate of Rubisco affects CO2 refixation in temperate broadleaved forest trees

Mesophyll resistance to CO 2 diffusion (rm) and the maximum carboxylation rate of Rubisco (Vcmax) affect photosynthetic rates, and can potentially also influence the percentage of respiratory and photorespiratory CO 2 being refixated (Pr) by mesophyll cells. Here we investigated how various leaf anatomical traits (e.g. leaf mass per area [LMA] and leaf dry matter content [LDMC]) influenced rm in leaves of mature forest trees. We further explored how rm and Vcmax in turn affected Pr, and if these traits varied among species and leaves along a light gradient. Photosynthetic CO 2 response of leaves grown in high-, medium-, and low-light environments was measured, from Pinus sylvestris [Scots pine], Picea abies [Norway spruce], Quercus robur [English oak], and Betula pendula [Silver birch] in southern Sweden. A modified version of the Farquhar-von Caemmerer-Berry model was fitted to the leaf gas exchange data to estimate Vcmax, rm and Pr. We found that of all leaf traits measured, only LMA for Q. robur was significantly higher in leaves from high-light environments. When comparing species, both rm and LMA were significantly higher in the conifers, and rm had a negative correlation with Vcmax. We found that Pr was similar between different species and functional groups, with an average of 73.2% (and SD of ±10.4) across all species. There was a strong, positive correlation between Pr and Vcmax in broadleaves, and we hypothesise that this effect might derive from a higher CO 2 drawdown near Rubisco in leaves with high Vcmax.

59 BASIC BIOLOGICAL SCIENCES↗

A mechanistic understanding of oxygen isotopic changes in the Western United States at the Last Glacial Maximum

At the Last Glacial Maximum (LGM), records suggest drier conditions in the northwest United States and wetter conditions in the southwest United States relative to present-day as well as widespread changes in the isotopic composition of water. However, the mechanisms responsible for these changes remain ambiguous. Here, we explore differences in western United States hydroclimate between the LGM and preindustrial with a water isotope tracer enabled Earth System Model. We then use proxy forward models to compare simulated and recorded δ 18 O in speleothems. We find that the pattern of hydroclimate response in the western United States at the LGM relates to a combination of 1) increased frequency and southward shifted wintertime extratropical cyclones in the North Pacific, 2) greater rainout of moisture as it moves over the continent, and 3) reduced evaporation in the cooler LGM climate. The simulated lower δ 18 O of precipitation at the LGM relates predominantly to an increase in cool season moisture removal efficiency, with a secondary contribution from relatively more cool season precipitation. Both surface temperatures and North American ice sheets contribute to these hydroclimate changes at the LGM. Comparisons between δ 18 O from proxy forward models and speleothem records in the western United States show general agreement at the LGM, with increasing depletion moving towards the continental interior. Finally, this study highlights the similarities and differences between hydrologic and δ 18 O changes at the LGM and emphasizes the utility of model-proxy comparison for interpretation.

54 ENVIRONMENTAL SCIENCES↗

Climate reconstructions for the Last Glacial Maximum from a simple cirque glacier in Fiordland, New Zealand

Mountain glacier records offer important constraints on the timing and magnitude of climate variability during the last glacial cycle. Existing moraine chronologies from the central Southern Alps indicate maximum ice extent was achieved during marine isotope stages 3–4, followed by repeated advances of similar, but gradually declining extent during marine isotope stage 2, until onset of the glacial termination. Questions remain over the precise role of climate in driving these changes, as most existing moraine chronologies come from large, complex former valley glacier systems, where non-climatic influences such as changing bed topography and proglacial lake formation may have influenced glacier length changes. In this work, we address this problem via a new cosmogenic 10Be chronology and equilibrium line altitude reconstruction from a cirque glacier situated in Fiordland, New Zealand. Our chronology shows moraine deposition at 32 ± 11 ka, 18.7 ± 0.2 ka, 18.1 ± 0.1 ka, and c. 17.2 ± 0.3 ka. The simple geometry of the former glacier supports the role of climate in driving a net decline of regional ice volume during marine isotope stages 3–2. Close spacing and good preservation of the 19–17 ka moraines permits 2D glacier reconstruction which suggests the equilibrium line altitude remained depressed by c.1130 m (equivalent to 5.8 ± 0.6 °C colder than present) during this interval. Onset of warming after 17.2 ± 0.2 ka is consistent with climate proxy evidence for a sustained southward shift in the southern westerly winds, which may have promoted deglaciation via shifting ocean currents and promoting increases in atmospheric carbon dioxide.

54 ENVIRONMENTAL SCIENCES↗

Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique

Ambient pressure stable perovskite oxides with all Bi3+ on the A-site are rare, with only four examples known. Due to the lone pair on Bi 3+ , these materials are seen as the best alternative to Pb-based piezoelectrics, which are used widely in society. The industry standard piezoelectric, Pb (Zr 1 – x Ti x )O 3 , relies on the [001] polarization of PbTiO 3 , but there are currently no ambient pressure stable Bi-based perovskites with this polarization vector, preventing the creation of an analogous system. We present the full structural analysis of the orthorhombic phase of (1 – x)Bi (Ti 3/8 Fe 2/8 Mg 3/8 )O 3 – x CaTiO 3 , which crystallizes in Pna2 1 symmetry with [001] polarization. This symmetry is rare and has only been reported twice for perovskites at ambient conditions. Analysis of maximum entropy method (MEM) models using synchrotron radiation powder X-ray diffraction reveals a disordered A-site configuration, and the MEM/Rietveld technique generates a structural model of this extreme disorder. Combined Rietveld analysis of X-ray and neutron diffraction data yields an accurate description of the local A-site configuration, which we use to understand our dielectric, ferroelectric, and piezoelectric measurements. These results give insight into how to stabilize this unique symmetry and inspire new design principles for Bi-based piezoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

The MSCG/FM (multiscale coarse-graining via force-matching) approach is an efficient supervised machine learning method to develop microscopically informed coarse-grained (CG) models. Here we present a theory based on the principle of maximum entropy (PME) enveloping the existing MSCG/FM approaches. This theory views the MSCG/FM method as a special case of matching the thermodynamic forces from the extended ensemble described by the set of thermodynamic (relevant) system coordinates. This set may include CG coordinates, the stress tensor, applied external fields, and so forth, and may be characterized by nonequilibrium conditions. Following the presentation of the theory, we discuss the consistent matching of both bonded and nonbonded interactions. The proposed PME formulation is used as a starting point to extend the MSCG/FM method to the constant strain ensemble, which together with the explicit matching of the bonded forces is better suited for coarse-graining anisotropic media at a submolecular resolution. The theory is demonstrated by performing the fine coarse-graining of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a well-known insensitive molecular energetic material, which exhibits highly anisotropic mechanical properties.

1,3,5-triamino-2,4,6-trinitrobenzene↗

Equipartition and the Temperature of Maximum Density of TIP4P/2005 Water

Here, we simulate TIP4P/2005 water in the temperature range of 257 to 318 K with time-steps δ = 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density–temperature behavior obtained using 0.25 or 0.50 fs is in excellent agreement with each other but differs from those obtained using time steps that have been shown earlier to lead to a breakdown of equipartition. For δt = 0.25 or 0.50 fs, the temperature of maximum density (TMD) is 277.15 K and the density value is in close agreement with experiments. For δt = 1.00 fs, the TMD is 277.15 K, but the density value is shifted higher. For the other time steps considered here, the TMD is shifted to progressively lower values for longer time steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water–water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid–vapor phase envelope. We present a simple physically transparent explanation that highlights the separation of the time scales between translational and rotational motion. We also develop a metric, χ, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating χ is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time steps (≤0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct ensemble sampling is fundamental to ensure reproducibility across codes and simulation algorithms.

Asthagiri, Dilipkumar N. [Oak Ridge National Labor↗

Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI) 2 Water/Acetonitrile Mixture Electrolytes

Aqueous electrolytes composed of 0.1 M zinc bis-(trifluoromethyl-sulfonyl)-imide (Zn-(TFSI) 2 ) and acetonitrile (ACN) were studied using combined experimental and simulation techniques. The electrolyte was found to be electrochemically stable when the ACN V% is higher than 74.4. In addition, it was found that the ionic conductivity of the mixed solvent electrolytes changes as a function of ACN composition, and a maximum was observed at 91.7 V% of ACN although the salt concentration is the same. This behavior was qualitatively reproduced by molecular dynamics (MD) simulations. Detailed analyses based on experiments and MD simulations show that at high ACN composition the water network existing in the high water composition solutions breaks. As a result, the screening effect of the solvent weakens and the correlation among ions increases, which causes a decrease in ionic conductivity at high ACN V%. Furthermore, this study provides a fundamental understanding of this complex mixed solvent electrolyte system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Evolving Distribution of Relative Humidity Conditional Upon Daily Maximum Temperature in a Warming Climate

Abstract The impacts of heat waves in a warming climate depend not only on changing temperatures but also on changing humidity. Using 35 simulations from the Community Earth System Model Large Ensemble (CESM LENS), we investigate the long‐term evolution of the joint distribution of summer relative humidity (RH) and daily maximum temperature ( Tmax ) near four U.S. cities (New York City, Chicago, Phoenix, and New Orleans) under the high‐emissions Representative Concentration Pathway (RCP) 8.5. We estimate the conditional quantiles of RH given Tmax with quantile regression models, using functions of temperature for each city in July for three time periods (1990–2005, 2026–2035, and 2071–2080). Quality‐of‐fit diagnostics indicate that these models accurately estimate conditional quantiles for each city. As expected, each quantile of Tmax increases from 1990–2005 to 2071–2080, while mean RH decreases modestly. Conditional upon a fixed quantile of Tmax , the median and high quantiles of RH decrease, while those of the Heat Index (HI) and dew point both increase. This result suggests that, despite a modest decrease in median relative humidity, heat stress measured by metrics considering both humidity and temperature in a warming climate will increase faster than that measured by temperatures alone would indicate. For a fixed Tmax , the high quantiles of RH (and thus of HI and dew point) increase from 1990–2005 to 2071–2080 in all four cities. This result suggests that the heat stress of a day at a given Tmax will increase in a warming climate due to the increase of RH.

Yuan, Jiacan↗

Isopycnal Submesoscale Stirring Crucially Sustaining Subsurface Chlorophyll Maximum in Ocean Cyclonic Eddies

Abstract Mesoscale and submesoscale processes have crucial impacts on ocean biogeochemistry, importantly enhancing the primary production in nutrient‐deficient ocean regions. Yet, the intricate biophysical interplay still holds mysteries. Using targeted high‐resolution in situ observations in the South China Sea, we reveal that isopycnal submesoscale stirring serves as the primary driver of vertical nutrient transport to sustain the dome‐shaped subsurface chlorophyll maximum (SCM) within a long‐lived cyclonic mesoscale eddy. Density surface doming at the eddy core increased light exposure for phytoplankton production, while along‐isopycnal submesoscale stirring disrupted the mesoscale coherence and drove significant vertical exchange of tracers. These physical processes play a crucial role in maintaining the elevated phytoplankton biomass in the eddy core. Our findings shed light on the universal mechanism of how mesoscale and submesoscale coupling enhances primary production in ocean cyclonic eddies, highlighting the pivotal role of submesoscale stirring in structuring marine ecosystems.

Cao, Haijin↗

North‐East Peri‐Tethyan Water Column Deoxygenation and Euxinia at the Paleocene Eocene Thermal Maximum

Abstract The Paleocene–Eocene Thermal Maximum (PETM) is associated with climatic change and biological turnover. It shares features with the Oceanic Anoxic Events (OAEs) of the Mesozoic, such as transient global warming and biogeochemical perturbations. However, the PETM experienced a more muted expansion of marine anoxia compared to the Mesozoic OAEs (especially OAE2), with geographically limited evidence for photic zone euxinia (PZE). We explore the extent and drivers of marine deoxygenation during the PETM using biomarkers for water column euxinia and anoxia as well as an intermediate complexity Earth system model (cGEnIE). These reveal that the water column in the North‐East Peri‐Tethys became anoxic, with euxinic conditions reaching the photic zone (PZE) during the PETM. Our model shows that euxinia developed due to a global increase in the ocean nutrient inventory with concomitant oxygen consumption, similar to findings for OAE2. The particularly strong regional response in the NE Peri‐Tethys appears to arise from a combination of global CO 2 ‐weathering forcing, regionally restricted circulation and upwelling of sulphidic thermocline waters. Unlike OAE2, anoxia and PZE do not become widespread in our PETM simulations, consistent with new and existing geochemical and biological proxy data. This globally muted response could result from reduced biogeochemical feedbacks to climate forcing relative to the mid‐Cretaceous climate. Our observations suggest that similar mechanisms operated in response to disparate Cenozoic (PETM) and Mesozoic (OAEs) transient global warming events, while also highlighting that background conditions are crucial in modulating the sensitivity of Earth's system to them.

Behrooz, L.↗

Global Ocean Cooling of 2.3°C During the Last Glacial Maximum

Abstract Quantitative constraints on past mean ocean temperature (MOT) critically inform our historical understanding of Earth's energy balance. A recently developed MOT proxy based on paleoatmospheric Xe, Kr, and N 2 ratios in ice core air bubbles is a promising tool rooted in the temperature dependences of gas solubilities. However, these inert gases are systematically undersaturated in the modern ocean interior, and it remains unclear how air‐sea disequilibrium may have changed in the past. Here, we carry out 30 tracer‐enabled model simulations under varying circulation, sea ice cover, and wind stress regimes to evaluate air‐sea disequilibrium in the Last Glacial Maximum (LGM) ocean. We find that undersaturation of all three gases was likely reduced, primarily due to strengthened high‐latitude winds, biasing reconstructed MOT by −0.38 ± 0.37°C (1σ). Accounting for air‐sea disequilibrium, paleoatmospheric inert gases indicate that LGM MOT was 2.27 ± 0.46°C (1σ) colder than the pre‐industrial era.

Seltzer, A. M.↗

An investigation of irreproducibility in maximum likelihood phylogenetic inference

Phylogenetic trees are essential for studying biology, but their reproducibility under identical parameter settings remains unexplored. Here, we find that 3515 (18.11%) IQ-TREE-inferred and 1813 (9.34%) RAxML-NG-inferred maximum likelihood (ML) gene trees are topologically irreproducible when executing two replicates (Run1 and Run2) for each of 19,414 gene alignments in 15 animal, plant, and fungal phylogenomic datasets. Notably, coalescent-based ASTRAL species phylogenies inferred from Run1 and Run2 sets of individual gene trees are topologically irreproducible for 9/15 phylogenomic datasets, whereas concatenation-based phylogenies inferred twice from the same supermatrix are reproducible. Our simulations further show that irreproducible phylogenies are more likely to be incorrect than reproducible phylogenies. These results suggest that a considerable fraction of single-gene ML trees may be irreproducible. Increasing reproducibility in ML inference will benefit from providing analyses’ log files, which contain typically reported parameters (e.g., program, substitution model, number of tree searches) but also typically unreported ones (e.g., random starting seed number, number of threads, processor type).

59 BASIC BIOLOGICAL SCIENCES↗

Quantum circuit cutting with maximum-likelihood tomography

Abstract We introduce maximum-likelihood fragment tomography (MLFT) as an improved circuit cutting technique for running clustered quantum circuits on quantum devices with a limited number of qubits. In addition to minimizing the classical computing overhead of circuit cutting methods, MLFT finds the most likely probability distribution for the output of a quantum circuit, given the measurement data obtained from the circuit’s fragments. We demonstrate the benefits of MLFT for accurately estimating the output of a fragmented quantum circuit with numerical experiments on random unitary circuits. Finally, we show that circuit cutting can estimate the output of a clustered circuit with higher fidelity than full circuit execution, thereby motivating the use of circuit cutting as a standard tool for running clustered circuits on quantum hardware.

97 MATHEMATICS AND COMPUTING↗

Chaos and regularity of radionuclides with maximum likelihood estimation method

Abstract In this study, we considered the fluctuation properties of some energy levels of even and odd mass radionuclides, which are used in complex phenomena. Different sequences are prepared by using all the available experimental data and analyzed by using the maximum likelihood estimation technique to get the chaoticity parameter of Abul-magd distribution. The dependence of chaoticity degrees of different radionuclides to their mass regions, their decay modes, and also their physical half-lives are studied. Our results show more chaotic behavior of odd-mass radionuclides in comparison with even–even mass and also the most Poisson-like behavior for even–even mass in the A > 150 mass region. The results offer the most regular behavior for long-lived, even mass radionuclides in comparison to other categories of half-lives. Also, we got an obvious difference between the chaoticity degrees for nuclei which undergo β + decay in comparison with radionuclides which show electron capture mode.

Physics↗

The DESI DR1 peculiar velocity survey: growth rate measurements from the maximum likelihood fields method

We present the constraint on the growth rate of structure from the combination of DESI DR1 BGS sample, Fundamental Plane, and Tully-Fisher peculiar velocity catalogues using the maximum likelihood fields method. The combined catalogue contains 415,523 galaxy redshifts and 76,616 peculiar velocity measurements. To handle the large amount of data in the DESI DR1 peculiar velocity catalogue, we significantly improve the computational efficiency by rewriting the algorithm with JAX. After removing outliers and Tully-Fisher galaxies that are affected by systematics, we find fσ 8 = 0.483 -0.043 +0.080 (stat) ± 0.018(sys), consistent within 1σ with the power spectrum and correlation function analysis using the same dataset. Combining all three measurements with appropriate correlations, the consensus measurement is fσ 8 (z eff = 0.07) = 0.450±0.055, consistent with Planck +ΛCDM cosmology (fσ 8 = 0.449±0.008). Combining with the high redshift growth rate of structure measurements from DESI ShapeFit, the constraint on the growth index is γ = 0.58±0.11, consistent with GR.

cosmic flows↗

Maximum a posteriori Ly α estimator (MAPLE): band power and covariance estimation of the 3D Ly α forest power spectrum

We present a novel maximum a posteriori estimator to jointly estimate band powers and the covariance of the three-dimensional power spectrum (P3D) of Ly $\alpha$ forest flux fluctuations, called MAPLE. Our Wiener-filter based algorithm reconstructs a window-deconvolved P3D in the presence of complex survey geometries typical for Ly $\alpha$ surveys that are sparsely sampled transverse to and densely sampled along the line of sight. We demonstrate our method on idealized Gaussian random fields with two selection functions: (i) a sparse sampling of 30 background sources per square degree designed to emulate the current Dark Energy Spectroscopic Instrument; (ii) a dense sampling of 900 background sources per square degree emulating the upcoming Prime Focus Spectrograph Galaxy Evolution Survey. Our proof-of-principle shows promise, especially since the algorithm can be extended to marginalize jointly over nuisance parameters and contaminants, i.e. offsets introduced by continuum fitting. Our code is implemented in JAX and is publicly available on GitHub.

79 ASTRONOMY AND ASTROPHYSICS↗