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At least 1,567 records · Page 87

Finding Liebig’s law of the minimum

Abstract Liebig’s law of the minimum (LLM) is often used to interpret empirical biological growth data and model multiple substrates co‐limited growth. However, its mechanistic foundation is rarely discussed, even though its validity has been questioned since its introduction in the 1820s. Here we first show that LLM is a crude approximation of the law of mass action, the state of art theory of biochemical reactions, and the LLM model is less accurate than two other approximations of the law of mass action: the synthesizing unit model and the additive model. We corroborate this conclusion using empirical data sets of algae and plants grown under two co‐limiting substrates. Based on our analysis, we show that when growth is modeled directly as a function of substrate uptake, the LLM model improperly restricts the organism to be of fixed elemental stoichiometry, making it incapable of consistently resolving biological adaptation, ecological evolution, and community assembly. When growth is modeled as a function of the cellular nutrient quota, the LLM model may obtain good results at the risk of incorrect model parameters as compared to those inferred from the more accurate synthesizing unit model. However, biogeochemical models that implement these three formulations are needed to evaluate which formulation is acceptably accurate and their impacts on predicted long‐term ecosystem dynamics. In particular, studies are needed that explore the extent to which parameter calibration can rescue model performance when the mechanistic representation of a biogeochemical process is known to be deficient.

54 ENVIRONMENTAL SCIENCES↗

Efficiently evaluating loop integrals in the EFTofLSS using QFT integrals with massive propagators

We develop a new way to analytically calculate loop integrals in the Effective Field Theory of Large Scale-Structure. Previous available methods show severe limitations beyond the one-loop power spectrum due to analytical challenges and computational and memory costs. Our new method is based on fitting the linear power spectrum with cosmology-independent functions that resemble integer powers of quantum field theory massive propagators with complex masses. A remarkably small number of them is sufficient to reach enough accuracy. Similarly to former approaches, the cosmology dependence is encoded in the coordinate vector of the expansion of the linear power spectrum in our basis. We first produce cosmology-independent tensors where each entry is the loop integral evaluated on a given combination of basis vectors. For each cosmology, the evaluation of a loop integral amounts to contracting this tensor with the coordinate vector of the linear power spectrum. The 3-dimensional loop integrals for our basis functions can be evaluated using techniques familiar to particle physics, such as recursion relations and Feynman parametrization. We apply our formalism to evaluate the one-loop bispectrum of galaxies in redshift space. The final analytical expressions are quite simple and can be evaluated with little computational and memory cost. We show that the same expressions resolve the integration of all one-loop N-point function in the EFTofLSS. This method, which is originally presented here, has already been applied in the first one-loop bispectrum analysis of the BOSS data to constraint ΛCDM parameters and primordial non-Gaussianities [1, 2].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Geometry, spin coupling, and dielectric control of redox potentials in [4Fe–4S] Clusters

Iron–sulfur (Fe–S) clusters are common biological cofactors that facilitate vital redox reactions. Despite extensive research, the molecular basis of redox potential tuning in ferredoxin-like proteins remains an active area of debate. In this study, we combine statistical analysis of over one thousand [4Fe–4S]-containing protein structures from the Protein Data Bank (PDB) with broken-symmetry and extended broken-symmetry density functional theory to examine how cysteine ligand orientations and environmental screening affect redox properties of the clusters. We identified five main ligand configurations, three of which are predominant in natural structures. Among these, the adiabatic electron affinity differs by less than 0.1 V, indicating that, while geometry plays a secondary role, it allows localized fine-tuning of redox properties. In contrast, electrostatic and solvation effects primarily determine the overall potential range.

Computational Chemistry↗

Mapping the Path Forward to Next Generation Algal Technologies: Workshop on Understanding the Rules of Life and Complexity in Algal Systems

Algal technology offers enormous potential as a source of renewable biomass and bioproducts for fuels, biochemicals, nutrients, and numerous other applications. While tremendous opportunities exist, significant challenges are also present in harnessing and utilizing this valuable and potentially sustainable bioproduction platform. Funded by a joint partnership between the Bioenergy Technologies Office (BETO) at the Department of Energy (DOE) and the National Science Foundation (NSF), the recent virtual workshop, "Understanding the Rules of Life: Complexity in Algal Systems Workshop," was organized to bring together thought leaders from academia, national laboratories and other government agencies, and industry to identify key challenges and propose research strategies to overcome these barriers. Two parallel sessions were undertaken: 1) algae strain and toolkit development and 2) algal ecosystem and microbiome dynamics, in order to advance algae engineering and cultivation efforts. In each session, attendees discussed the most pressing challenges from the perspective of model systems and omics analysis. Themes such as genetic engineering toolboxes, translation from the laboratory to outdoor cultivation, functional genomics, metabolomics, algal ecology, consortial design, microbiome dynamics, mathematical models, and data analytics emerged from the discussion. Overall, this workshop has served to elucidate the key hurdles and many opportunities present as we continue to advance algal science and technology from the laboratory and into the commercial realm.

09 BIOMASS FUELS↗

Myna: Connecting powder bed fusion build data to simulation tools for digital twin applications

Additive manufacturing (AM), as a digital process, can generate a detailed digital thread linking a part’s design and manufacturing to its operational performance. As AM systems advance, an increasing amount of process data is stored in manufacturing databases. In principle, this data can be utilized by simulation-based digital twin approaches, such as real-time process control and asynchronous post-processing guidance. However, few tools currently exist for systematically integrating digital thread data with computational tools. Here, in this study, we propose a software package, called Myna, for connecting data from powder bed fusion processes to simulation tools. The utility of such a platform is demonstrated using build data from the Oak Ridge National Laboratory Manufacturing Demonstration Facility “Peregrine v2023-10” public dataset to automatically configure and run 54 semi-analytical 3DThesis melt pool simulations, 78 numerical Additive FOAM melt pool simulations, and 3 ExaCA microstructure simulations. The simulated, spatially registered microstructures are then compared directly with electron backscatter diffraction characterization of the corresponding as-built part locations. The resulting simulated microstructure showed variation as a function of process parameters, particularly stripe width; however, the experimental data had little variation between the microstructure texture and grain size resulting from different processing conditions. Analysis of the discrepancies suggest that it is possible a two-phase ferritic-austenitic solidification model is needed to accurately predict grain size and texture for certain stainless steel 316L feedstock compositions under powder bed fusion conditions, providing direction for future research. As illustrated here, due to the number and complexity of the simulations involved in AM process-structure–property predictions, automated methods to connect process data and simulations will remain necessary tools for testing hypotheses and implementing digital twin applications.

Knapp, Gerald L. [Oak Ridge National Laboratory (O↗

Characterization of nitrogen-containing species produced from nitric acid/water systems

The speciation of gases formed in the vapor phase above HNO 3 -H 2 O mixtures at room temperature is measured and characterized using Fourier-transform infrared (FTIR) spectroscopy. Although studies of speciation of compounds have been performed in the solution phase, in this study we focus solely on the gas phase species formed over HNO 3 -H 2 O mixtures and their concentrations as a function of time. The nitric acid concentration in the experiments range from 14 to 4 M. The NO 2 , NO, and N 2 O (collectively known at NOx) gases are measured by FTIR at 1585, 1850, and 2208 wavenumbers, respectively. The concentrations of these NOx species ranges from 0 to 3 ppm and change over time as a function of acid concentration. Two purities of commercially available HNO 3 are used to prepare the HNO 3 -H 2 O mixtures. An analysis of thermodynamic data shows that the formation of NOx gases without the presence of a catalyst are thermodynamically favorable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MODE: A Web Application for Interactive Visualization and Exploration of Omics Data

Studies generating transcriptomics, proteomics, lipidomics, and metabolomics (colloquially referred to as “omics”) data allow researchers to find biomarkers or molecular targets, or understand complex biological structures and functions by identifying changes in biomolecule abundance and expression between experimental conditions. Omics data is multi-dimensional and oftentimes summarization techniques such as principal component analysis (PCA) are used to identify high-level patterns in data. Though useful, these summaries don’t allow exploration of detailed patterns in omics data that may have biological relevance. The use of interactive HTML displays with plots allows researchers to interact with omics data at a detailed level, but building these displays requires significant coding expertise. To overcome this barrier, the software MODE was built to empower users to build their own interactive HTML displays to support scientific discovery. These displays are easily shareable, do not depend on a specific operating system, and allow users to effortlessly sort and filter plots by categorical or numerical variables. MODE allows users to build and share these displays with several options for plot design and meta selection. In conclusion, the MODE web application and its capabilities are presented and then demonstrated on lipidomics data from a leaf wounding study.

lipidomics↗

Influence of Added Salt on Chain Conformations in Poly(ethylene oxide) Melts: SANS Analysis with Complications

Poly(ethylene oxide) (PEO)-based electrolytes have gained increasing attention in both the rechargeable battery industry and fundamental research, but any influence of the ions on the polymer conformation is not fully understood. Small-angle neutron scattering (SANS) is a powerful means to determine single-polymer chain conformations. We conducted SANS experiments on 50:50 blends of perdeuterated PEO (dPEO) and hydrogenous PEO (hPEO) of two different molecular weights (20 and 40 kDa) doped with two different salts (LiTFSI and LiClO 4 ) at various concentrations. An additional measurement with LiI is also reported. The scattering profiles of salt-doped dPEO/hPEO blends were measured, and the incoherent scattering from dPEO and hPEO doped with salt was measured separately. A strong low q upturn was observed in some of the blends and in the pure dPEO homopolymers. The statistical segment lengths of PEO–salt mixtures were derived using a Kratky analysis. The segment length decreases modestly with increasing amounts of LiTFSI but apparently first increases then decreases with added LiClO 4 . At the highest salt concentration examined (r = [Li+]/[EO] = 0.125), a roughly 10% decrease in the statistical segment length was observed in both LiTFSI and LiClO 4 -doped PEOs, for both molecular weights. This work confirms that added salt causes a contraction of the PEO chain dimensions, but the effect appears slightly weaker than reported recently. Certain difficulties in data analysis are also discussed, including the unexplained low q scattering even in pure deuterated polymers, uncertainties in background subtraction, and inappropriate application of the Debye function.

36 MATERIALS SCIENCE↗

Stability and metallization of solid oxygen at high pressure

The phase diagram of oxygen is investigated for pressures from 50 to 130 GPa and temperatures up to 1200 K using first-principles theory. A metallic molecular structure with the P6 3 /mmc symmetry (η' phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the ε(O 8 ) phase. Crucial for obtaining this result is the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder. Overall, we present analysis of electronic, structural, and thermodynamic properties of solid oxygen at 0 K and finite temperature with hybrid exchange functionals, including a comparison with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Neutrino oscillations in supernovae: Angular moments and fast instabilities

Recent theoretical work indicates that the neutrino radiation in core-collapse supernovae may be susceptible to flavor instabilities that set in far behind the shock, grow extremely rapidly, and have the potential to profoundly affect supernova dynamics and composition. Here we analyze the nonlinear collective oscillations that are prefigured by these instabilities. We demonstrate that a zero crossing in $n_{ν_e}$ – $n_{\overline ν_e}$ as a function of propagation angle is not sufficient to generate instability. Our analysis accounts for this fact and allows us to formulate complementary criteria. Using FORNAX simulation data, we show that fast collective oscillations qualitatively depend on how forward peaked the neutrino angular distributions are.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Observed Evolution of the Stellar Mass–Halo Mass Relation for Brightest Central Galaxies

We quantify evolution in the cluster-scale stellar mass–halo mass (SMHM) relation's parameters using 2323 clusters and brightest central galaxies (BCGs) over the redshift range 0.03 ≤ z ≤ 0.60. The precision on the inferred SMHM parameters is improved by including the magnitude gap (m gap ) between the BCG and fourth-brightest cluster member (M14) as a third parameter in the SMHM relation. At fixed halo mass, accounting for m gap , through a stretch parameter, reduces the SMHM relation's intrinsic scatter. To explore this redshift range, we use clusters, BCGs, and cluster members identified using the Sloan Digital Sky Survey C4 and redMaPPer cluster catalogs and the Dark Energy Survey redMaPPer catalog. Through this joint analysis, we detect no systematic differences in BCG stellar mass, m gap , and cluster mass (inferred from richness) between the data sets. We utilize the Pareto function to quantify each parameter's evolution. We confirm prior findings of negative evolution in the SMHM relation's slope (3.5σ), and detect negative evolution in the stretch parameter (4.0σ) and positive evolution in the offset parameter (5.8σ). This observed evolution, combined with the absence of BCG growth, when stellar mass is measured within 50 kpc, suggests that this evolution results from changes in the cluster's m gap . For this to occur, late-term growth must be in the intracluster light surrounding the BCG. We also compare the observed results to IllustrisTNG 300-1 cosmological hydrodynamic simulations and find modest qualitative agreement. However, the simulations lack the evolutionary features detected in the real data.

79 ASTRONOMY AND ASTROPHYSICS↗

Optical scattering properties of Saturn's ring.

Reliable data defining the photometric function of the Saturn ring system at visual (V) wavelengths are interpreted in terms of a simple scattering model. To facilitate the analysis, new photographic photometry of the ring has been carried out utilizing the Lowell observatory plate collection. Homogeneous measurements of the mean surface brightness (rings A and B together), covering almost the complete range in planetocentric solar declination angle, are presented. The ring model adopted is a plane-parallel slab of isotropically scattering particles; the single scattering albedo and the perpendicular optical thickness are both arbitrary. Results indicate that primary scattering is inadequate to describe the photometric properties of the ring; multiple scattering predominates for all angles of tilt with respect to the Sun and Earth.

Price, M. J.↗

A statistical approach to deriving subsystem specifications

In order to produce cost effective environmental test programs, the test specifications must be realistic and to be useful, they must be available early in the life of a program. This paper describes a method for achieving such specifications for subsystems by utilizing the results of a statistical analysis of data acquired at subsystem mounting locations during system level environmental tests. The paper describes the details of this statistical analysis. The resultant recommended levels are a function of the subsystems' mounting location in the spacecraft. Methods of determining this mounting 'zone' are described. Recommendations are then made as to which of the various problem areas encountered should be pursued further.

Keegan, W. B.↗

Sensor performance evaluation of the Skylab multispectral photographic facility

Results of resolution tests for multispectral imagery from Skylabs 2, 3, and 4 are presented. Methods employed were visual edge matching and edge slope analysis, and resolution was evaluated as a function of spectral band, EREP pass, target orientation, field of view, exposure, and contrast. Preflight and postflight image quality data were compared. The multispectral image quality has equaled or slightly exceeded design predictions.

Corbett, F. J.↗

The effect of initial flaw configuration on leak critical pressure vessel design

The effect of initial flaw shape and depth on the cycles required to produce a pressure leak condition in parent and welded 2219-T87 aluminum was examined for thicknesses from 0.04 to 0.3 inch. Initial flaw aspect ratios of 0.5, 0.3, and 0.15 were examined for tests conducted at a frequency of 4 Hz at room temperature and at 300 F. A computer program developed by Forman was used to predict the cycles to leak curve as a function of initial crack aspect ratio, material thickness, and specimen type and the results compared with the experimental data. Sources of error in the crack propagation analysis and the interface with NDI capabilities are discussed.

Pettit, D. E.↗

User requirements and user acceptance of current and next-generation satellite mission and sensor complement, oriented toward the monitoring of water resources

Principal water resources users were surveyed to determine the applicability of remotely sensed data to their present and future requirements. Analysis of responses was used to assess the levels of adequacy of LANDSAT 1 and 2 in fulfilling hydrological functions, and to derive systems specifications for future water resources-oriented remote sensing satellite systems. The analysis indicates that water resources applications for all but the very large users require: (1) resolutions on the order of 15 meters, (2) a number of radiometric levels of the same order as currently used in LANDSAT 1 (64), (3) a number of spectral bands not in excess of those used in LANDSAT 1, and (4) a repetition frequency on the order of 2 weeks. The users had little feel for the value of new sensors (thermal IR, passive and active microwaves). What is needed in this area is to achieve specific demonstrations of the utility of these sensors and submit the results to the users to evince their judgement.

Castruccio, P. A.↗

Analysis of the shearout failure mode in composite bolted joints

A semi-empirical shearout strength model has been formulated for the analysis of composite bolted joints with allowance for the effects of joint geometry. The model employs a polynomial stress function in conjunction with a point stress failure criterion to predict strength as a function of fastener size, edge distance, and half spacing. The stress function is obtained by two-dimensional plane-stress finite element analysis using quadrilateral elements with orthotropic material properties. Comparison of experimentally determined shearout strength data with model predicted failures has substantiated the accuracy of the model.

Wilson, D. W.↗