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At least 1,243 records · Page 69

Tunable noninteracting free-energy density functionals for high-energy-density physics applications

In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Landmark-embedded Gaussian process with applications for functional data modeling

In practice, we often need to infer the value of a target variable from functional observation data. A challenge in this task is that the relationship between the functional data and the target variable is very complex: the target variable not only influences the shape but also the location of the functional data. In addition, due to the uncertainties in the environment, the relationship is probabilistic, that is, for a given fixed target variable value, we still see variations in the shape and location of the functional data. To address this challenge, we present a landmark-embedded Gaussian process model that describes the relationship between the functional data and the target variable. A unique feature of the model is that landmark information is embedded in the Gaussian process model so that both the shape and location information of the functional data are considered simultaneously in a unified manner. Gibbs-Metropolis-Hasting algorithm is used for model parameters estimation and target variable inference. The performance of the proposed framework is evaluated by extensive numerical studies and a case study of nano-sensor calibration.

42 ENGINEERING↗

Position-dependent correlation function from the SDSS-III Baryon Oscillation Spectroscopic Survey Data Release 10 CMASS sample

We report on the first measurement of the three-point function with the position-dependent correlation function from the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 10 CMASS sample. This new observable measures the correlation between two-point functions of galaxy pairs within different subvolumes, ξ-circumflex (ř,ř{sub L}), where ř{sub L} is the location of a subvolume, and the corresponding mean overdensities, δ-bar (ř{sub L}). This correlation, which we call the 'integrated three-point function', iζ(r)≡(ξ-circumflex (ř,ř{sub L})δ-bar (ř{sub L})), measures a three-point function of two short- and one long-wavelength modes, and is generated by nonlinear gravitational evolution and possibly also by the physics of inflation. The iζ(r) measured from the BOSS data lies within the scatter of those from the mock galaxy catalogs in redshift space, yielding a ten-percent-level determination of the amplitude of iζ(r). The tree-level perturbation theory in redshift space predicts how this amplitude depends on the linear and quadratic nonlinear galaxy bias parameters (b{sub 1} and b{sub 2}), as well as on the amplitude and linear growth rate of matter fluctuations (σ{sub 8} and f). Combining iζ(r) with the constraints on b{sub 1σ{sub 8}} and fσ{sub 8} from the global two-point correlation function and that on σ{sub 8} from the weak lensing signal of BOSS galaxies, we measure b{sub 2}=0.41±0.41 (68% C.L.) assuming standard perturbation theory at the tree level and the local bias model.

79 ASTRONOMY AND ASTROPHYSICS↗

Global optimization of harmonic oscillator basis in covariant density functional theory

The present investigation focuses on the improvement of the accuracy of the description of binding energies within moderately sized fermionic basis. Using the solutions corresponding to infinite fermionic basis it was shown that in the case of meson exchange (ME) covariant energy density functionals (CEDFs) the global accuracy of the description of binding energies in the finite $N_F$ = 16 - 20 bases can be drastically (by a factor ranging from ~3 up to ~9 dependent on the functional and $N_F$) improved by a global optimization of oscillator frequency of the basis. This is a consequence of the unique feature of the ME functionals in which with increasing fermionic basis size fermionic and mesonic energies approach the exact (infinite basis) solution from above and below, respectively. As a consequence, an optimal oscillator frequency $\hbar\omega_0$ of the basis can be defined which provides an accurate reproduction of exact total binding energies by the ones calculated in truncated basis. This leads to a very high accuracy of the calculations in moderately sized $N_F=20$ basis when mass dependent oscillator frequency is used: global rms differences $\delta B_{rms}$ between the binding energies calculated in infinite and truncated bases are only 0.025 MeV and 0.031 MeV for the NL5(Z) and DD-MEZ functionals, respectively. Optimized values of the oscillator frequency $\hbar\omega_0$ are provided for three major classes of CEDFs, i.e. for density dependent meson exchange functionals, nonlinear meson exchange ones and point coupling functionals.

Binding energy & masses↗

Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations

We discuss strategies for thermalization of the ground-state meta-generalized gradient approximation (meta-GGA) exchange-correlation (XC) functionals. A simple but accurate scheme is implemented via universal additive thermal correction to XC using a perturbative-like self-consistent approach. The additive correction with explicit temperature dependence is applied to the ground-state deorbitalized, strongly constrained and appropriately normed (SCAN-L) meta-GGA XC leading to thermal XC functional denoted here as T-SCAN-L. Thermal T-SCAN-L meta-GGA functional shows significant improvement in density functional theory calculation accuracy for warm dense matter by a factor of 3 to 10, achieving unprecedented accuracy of total pressure between a few tenths and 1% when compared to traditional XC functionals, as demonstrated by the comparison to pathintegral Monte Carlo simulations for helium equation of state. Furthermore, the T-SCAN-L calculations of dc conductivity of warm dense aluminum also give better agreement with experiments over other XC functionals such as PBE and SCAN-L.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enabling Marine Energy Integration for Ocean Observing: Functional Requirements

Marine renewable energy (i.e., wave, tidal or ocean current, thermal gradient, and salinity gradient) or MRE can revolutionize ocean observing capabilities. Five use cases representing a range of ocean observing platforms were developed based on end-user feedback. Drawing from these use cases, common needs or functional requirements were developed to help guide the integration of MRE power delivery for ocean observation structures and functions. The functional requirements were determined from descriptions of the use cases, specifications of hardware that are used or closely associated with existing ocean observation platforms, and direct feedback from ocean observation sensor/platform developers and users. Twenty types of functional requirements were identified, including those associated with power and energy use; physical system requirements; temperature and depth; electrical, acoustic, and motion interference; and reliability. Each set of functional requirements is illustrated as features of the use cases. By defining functional requirements for MRE technology integration in ocean observing platforms, and focusing on end-user requirements, barriers to developing MRE-driven ocean observation missions can be reduced.

50 EE - Wind and Water Power Program - Water (EE-4↗

Resource selection functions based on hierarchical generalized additive models provide new insights into individual animal variation and species distributions

Habitat selection studies are designed to generate predictions of species distributions or inference regarding general habitat associations and individual variation in habitat use. Such studies frequently involve either individually indexed locations gathered across limited spatial extents and analyzed using resource selection functions (RSFs) or spatially extensive locational data without individual resolution typically analyzed using species distribution models. Both analytical methodologies have certain desirable features, but analyses that combine individual- and population-level inference with flexible non-linear functions may provide improved predictions while accounting for individual variation. Here, we describe how RSFs can be fit using hierarchical generalized additive models (HGAMs) using widely available software, providing a means to explore individual variation in habitat associations and to generate species distribution maps. We used GPS tracking data from golden eagles Aquila chrysaetos from across eastern North America with four environmental predictors to generate monthly distribution models. We considered three model structures that assumed different amounts of individual variation in the functional relationship between predictors and habitat use and used k-fold cross-validation to compare model performance. Models accounting for individual variability in shape and smoothness of functional responses performed best. Eagles exhibited the least amount of individual variation in response to land cover variables during winter months, with most individuals more closely adhering to the population-level trend. During the summer months, eagles exhibited more substantial individual variation in shape and smoothness of the functional relationships, suggesting some need to account for individual variation in eagle habitat use for both inferential and predictive purposes, during this time of year. Because they allow users to blend flexible functions with random effects structures and are well-supported by a variety of software platforms, we believe that HGAMs provide a useful addition to the suite of analyses used for modeling habitat associations or predicting species distributions.

54 ENVIRONMENTAL SCIENCES↗

Temperature and CO 2 interactively drive shifts in the compositional and functional structure of peatland protist communities

Microbes affect the global carbon cycle that influences climate change and are in turn influenced by environmental change. Here, we use data from a long-term whole-ecosystem warming experiment at a boreal peatland to answer how temperature and CO 2 jointly influence communities of abundant, diverse, yet poorly understood, non-fungi microbial Eukaryotes (protists). These microbes influence ecosystem function directly through photosynthesis and respiration, and indirectly, through predation on decomposers (bacteria and fungi). Using a combination of high-throughput fluid imaging and 18S amplicon sequencing, we report large climate-induced, community-wide shifts in the community functional composition of these microbes (size, shape, and metabolism) that could alter overall function in peatlands. Importantly, we demonstrate a taxonomic convergence but a functional divergence in response to warming and elevated CO 2 with most environmental responses being contingent on organismal size: warming effects on functional composition are reversed by elevated CO 2 and amplified in larger microbes but not smaller ones. Furthermore, these findings show how the interactive effects of warming and rising CO 2 levels could alter the structure and function of peatland microbial food webs—a fragile ecosystem that stores upwards of 25% of all terrestrial carbon and is increasingly threatened by human exploitation.

54 ENVIRONMENTAL SCIENCES↗

TU-F-CAMPUS-J-03: Elasticity Functions Based On 4DCT Images to Predict Tumor and Normal Tissue Response to Radiation for Patients with Lung Cancers

Purpose: To investigate radiotherapy outcomes by incorporating 4DCT-based physiological and tumor elasticity functions for lung cancer patients. Methods: 4DCT images were acquired from 28 lung SBRT patients before radiation treatment. Deformable image registration (DIR) was performed from the end-inhale to the end-exhale using a B-Spline-based algorithm (Elastix, an open source software package). The resultant displacement vector fields (DVFs) were used to calculate a relative Jacobian function (RV) for each patient. The computed functions in the lung and tumor regions represent lung ventilation and tumor elasticity properties, respectively. The 28 patients were divided into two groups: 16 with two-year tumor local control (LC) and 12 with local failure (LF). The ventilation and elasticity related RV functions were calculated for each of these patients. Results: The LF patients have larger RV values than the LC patients. The mean RV value in the lung region was 1.15 (±0.67) for the LF patients, higher than 1.06 (±0.59) for the LC patients. In the tumor region, the elasticity-related RV values are 1.2 (±0.97) and 0.86 (±0.64) for the LF and LC patients, respectively. Among the 16 LC patients, 3 have the mean RV values greater than 1.0 in the tumors. These tumors were located near the diaphragm, where the displacements are relatively large.. RV functions calculated in the tumor were better correlated with treatment outcomes than those calculated in the lung. Conclusion: The ventilation and elasticity-related RV functions in the lung and tumor regions were calculated from 4DCT image and the resultant values showed differences between the LC and LF patients. Further investigation of the impact of the displacements on the computed RV is warranted. Results suggest that the RV images might be useful for evaluation of treatment outcome for lung cancer patients.

60 APPLIED LIFE SCIENCES↗

High-throughput functional trait testing for bacterial pathogens

Functional traits are characteristics that affect the fitness and metabolic function of a microorganism. There is growing interest in using high-throughput methods to characterize bacterial pathogens based on functional virulence traits. Traditional methods that phenotype a single organism for a single virulence trait can be time consuming and labor intensive. Alternatively, machine learning of whole-genome sequences (WGS) has shown some success in predicting virulence. However, relying solely on WGS can miss functional traits, particularly for organisms lacking classical virulence factors. We propose that high-throughput assays for functional virulence trait identification should become a prominent method of characterizing bacterial pathogens on a population scale. This work is critical as we move from compiling lists of bacterial species associated with disease to pathogen-agnostic approaches capable of detecting novel microbes. We discuss six key areas of functional trait testing and how advancing high-throughput methods could provide a greater understanding of pathogens.

59 BASIC BIOLOGICAL SCIENCES↗

Study of dust particle charging in weakly ionized inert gases taking into account the nonlocality of the electron energy distribution function

The charging of dust particles in weakly ionized inert gases at atmospheric pressure has been investigated. The conditions under which the gas is ionized by an external source, a beam of fast electrons, are considered. The electron energy distribution function in argon, krypton, and xenon has been calculated for three rates of gas ionization by fast electrons: 10{sup 13}, 10{sup 14}, and 10{sup 15} cm{sup ⃛} s{sup −1}. A model of dust particle charging with allowance for the nonlocal formation of the electron energy distribution function in the region of strong plasma quasi-neutrality violation around the dust particle is described. The nonlocality is taken into account in an approximation where the distribution function is a function of only the total electron energy. Comparative calculations of the dust particle charge with and without allowance for the nonlocality of the electron energy distribution function have been performed. Allowance for the nonlocality is shown to lead to a noticeable increase in the dust particle charge due to the influence of the group of hot electrons from the tail of the distribution function. It has been established that the screening constant virtually coincides with the smallest screening constant determined according to the asymptotic theory of screening with the electron transport and recombination coefficients in an unperturbed plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Relation between two-point Green’s functions of N=1 SQED with N{sub f} flavors, regularized by higher derivatives, in the three-loop approximation

We verify the identity which relates the two-point Green’s functions of N=1 SQED with N{sub f} flavors, regularized by higher derivatives, by explicit calculations in the three-loop approximation. This identity explains why, in the limit of the vanishing external momentum, the two-point Green’s function of the gauge superfield is given by integrals of double total derivatives in the momentum space. It also makes it possible to exactly derive the NSVZ β-function in all loops if the renormalization group functions are defined in terms of the bare coupling constant. In order to verify the considered identity, we use it to construct integrals giving the three-loop β-function starting from the two-point Green’s functions of matter superfields in the two-loop approximation. Then we demonstrate that the results for these integrals coincide with the sums of the corresponding three-loop supergraphs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On-the-fly response function generation method for composite coarse mesh

The hybrid stochastic deterministic transport code COMET, based on the incident response expansion theory, is used to model reactor cores with high fidelity and formidable computational speed. COMET models a reactor core using a library of incident flux response expansion coefficients that are pre computed for all the unique lattice cells (e.g., fuel assemblies, reflector blocks, etc.) in the core. In order to further improve its computational efficiency in pre-calculating the response library a new response function generation method is developed to compute the response functions for the composite coarse meshes made of a smaller set of unique lattices on the fly within the COMET's deterministic transport core sweep. The efficiency is achieved by eliminating a number of unique lattices that can be made up from the reduced set of unique meshes on the fly. The numerical process consists of the following steps. First, the boundary condition on composite coarse mesh boundaries is projected onto the expansion basis to compute the incident flux moments on external surfaces of all the basic (reduced set of unique) coarse meshes. Secondly, the deterministic sweeping solver in COMET is used to converge on the outgoing/incoming flux expansion moments crossing interfaces between the basic coarse meshes. Thirdly, the response functions for the composite coarse meshes are constructed as a superposition on the fly. The new response function generation method was tested on 88 composite coarse meshes consisting of CANDU fuel bundles and moderator blocks. It was found that response functions generated by the new method agree very well with those generated by direct Monte Carlo calculations. The average and maximum relative differences in the surface-to-surface response coefficients computed by the two methods are 0.10% and 0.20%, respectively. Similarly, the average and maximum relative differences in the response fission densities are 0.13% and 0.43%, respectively. These discrepancies are within one standard deviation of the stochastic uncertainties. The new method is five times faster than the original direct Monte Carlo method. The size of the response function library for the new method is five times smaller than that for the original method, leading to significantly less requirement for the computer hard drive space and memory. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Cognition may link cortical IGFBP5 levels with motor function in older adults

Alzheimer’s disease and related disorders (ADRD) may manifest cognitive and non-cognitive phenotypes including motor impairment, suggesting a shared underlying biology. We tested the hypothesis that five cortical proteins identified from a gene network that drives AD and cognitive phenotypes are also related to motor function in the same individuals. We examined 1208 brains of older adults with motor and cognitive assessments prior to death. Cortical proteins were quantified with SRM proteomics and we collected indices of AD and other related pathologies. A higher level of IGFBP5 was associated with poorer motor function proximate to death but AK4, HSPB2, ITPK1 and PLXNB1 were unrelated to motor function. The association of IGFBP5 with motor function was unrelated to the presence of indices of brain pathologies. In contrast, the addition of a term for cognition attenuated the association of IGFBP5 with motor function by about 90% and they were no longer related. These data lend support for the idea that unidentified cortical proteins like IGFBP5, which may not manifest a known pathologic footprint, may contribute to motor and cognitive function in older adults.

59 BASIC BIOLOGICAL SCIENCES↗

Experimental Evaluation of PV Inverter Anti-Islanding with Grid Support Functions in Multi-Inverter Island Scenarios

As PV and other DER systems are connected to the grid at increased penetration levels, island detection may become more challenging for two reasons: 1.) In islands containing many DERs, active inverter-based anti-islanding methods may have more difficulty detecting islands because each individual inverter's efforts to detect the island may be interfered with by the other inverters in the island. 2.) The increasing numbers of DERs are leading to new requirements that DERs ride through grid disturbances and even actively try to regulate grid voltage and frequency back towards nominal operating conditions. These new grid support requirements may directly or indirectly interfere with anti-islanding controls. This report describes a series of tests designed to examine the impacts of both grid support functions and multi-inverter islands on anti-islanding effectiveness. Crucially, the multi-inverter anti-islanding tests described in this report examine scenarios with multiple inverters connected to multiple different points on the grid. While this so-called 'solar subdivision' scenario has been examined to some extent through simulation, this is the first known work to test it using hardware inverters. This was accomplished through the use of power hardware-in-the-loop (PHIL) simulation, which allows the hardware inverters to be connected to a real-time transient simulation of an electric power system that can be easily reconfigured to test various distribution circuit scenarios. The anti-islanding test design was a modified version of the unintentional islanding test in IEEE Standard 1547.1, which creates a balanced, resonant island with the intent of creating a highly challenging condition for island detection. Three common, commercially available single-phase PV inverters from three different manufacturers were tested. The first part of this work examined each inverter individually using a series of pure hardware resistive-inductive-capacitive (RLC) resonant load based anti-islanding tests to determine the worst-case configuration of grid support functions for each inverter. A grid support function is a function an inverter performs to help stabilize the grid or drive the grid back towards its nominal operating point. The four grid support functions examined here were voltage ride-through, frequency ride-through, Volt-VAr control, and frequency-Watt control. The worst-case grid support configuration was defined as the configuration that led to the maximum island duration (or run-on time, ROT) out of 50 tests of each inverter. For each of the three inverters, it was observed that maximum ROT increased when voltage and frequency ride-through were activated. No conclusive evidence was found that Volt-VAr control or frequency-Watt control increased maximum ROT. Over all single-inverter test cases, the maximum ROT was 711 ms, well below the two-second limit currently imposed by IEEE Standard 1547-2003. A subsequent series of 244 experiments tested all three inverters simultaneously in the same island. These tests again used a procedure based on the IEEE 1547.1 unintentional islanding test to create a difficult-to-detect island condition. For these tests, which used the two worst-case grid support function configurations from the single-inverter tests, the inverters were connected to a variety of island circuit topologies designed to represent the variety of multiple-inverter islands that may occur on real distribution circuits. The interconnecting circuits and the resonant island load itself were represented in the real-time PHIL model. PHIL techniques similar to those employed here have been previously used and validated for anti-islanding tests, and the PHIL resonant load model used in this test was successfully validated by comparing single-inverter PHIL tests to conventional tests using an RLC load bank.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Beyond sequence similarity: toward function-based screening of nucleic acid synthesis

Synthetic nucleic acids are a key input to modern biotechnology, yet they represent dual-use materials that require robust screening to mitigate biosecurity risks. The prevailing screening paradigm, which identifies sequences of concern (SoCs) through sequence similarity to controlled pathogens and toxins, may not fully capture risks posed by AI tools that can decouple biomolecular function from reliance on known sequences. Rapidly advancing biodesign capabilities enable the generation of genes and proteins that might evade sequence-based detection. We highlight the critical need for function-based screening approaches that can detect sequences capable of hazardous biological functions, regardless of similarity to known SoCs. We examine the feasibility of function-based screening with an initial focus on proteins, arguing that, while protein sequence space is vast, biologically functional proteins are significantly constrained by biophysical and biochemical requirements that can be learned and modeled. We propose a concrete implementation framework organized along a continuum of complexity, starting with toxins as the most tractable targets before expanding to more complex pathogenic functions. We then discuss open challenges and describe a research and development strategy to address them.

59 BASIC BIOLOGICAL SCIENCES↗

Riverine organic matter functional diversity increases with catchment size

A large amount of dissolved organic matter (DOM) is transported to the ocean from terrestrial inputs each year (~0.95 Pg C per year) and undergoes a series of abiotic and biotic reactions, causing a significant release of CO 2 . Combined, these reactions result in variable DOM characteristics (e.g., nominal oxidation state of carbon, double-bond equivalents, chemodiversity) which have demonstrated impacts on biogeochemistry and ecosystem function. Despite this importance, however, comparatively few studies focus on the drivers for DOM chemodiversity along a riverine continuum. Here, we characterized DOM within samples collected from a stream network in the Yakima River Basin using ultrahigh-resolution mass spectrometry (i.e., FTICR-MS). To link DOM chemistry to potential function, we identified putative biochemical transformations within each sample. We also used various molecular characteristics (e.g., thermodynamic favorability, degradability) to calculate a series of functional diversity metrics. We observed that the diversity of biochemical transformations increased with increasing upstream catchment area and landcover. This increase was also connected to expanding functional diversity of the molecular formula. This pattern suggests that as molecular formulas become more diverse in thermodynamics or degradability, there is increased opportunity for biochemical transformations, potentially creating a self-reinforcing cycle where transformations in turn increase diversity and diversity increase transformations. We also observed that these patterns are, in part, connected to landcover whereby the occurrence of many landcover types (e.g., agriculture, urban, forest, shrub) could expand DOM functional diversity. For example, we observed that a novel functional diversity metric measuring similarity to common freshwater molecular formulas (i.e., carboxyl-rich alicyclic molecules) was significantly related to urban coverage. These results show that DOM diversity does not decrease along stream networks, as predicted by a common conceptual model known as the River Continuum Concept, but rather are influenced by the thermodynamic and degradation potential of molecular formula within the DOM, as well as landcover patterns.

54 ENVIRONMENTAL SCIENCES↗