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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Weak structure functions in $\nu_l-N$ and $\nu_l-A$ scattering with nonperturbative and higher order perturbative QCD effects

We study the effect of various perturbative and nonperturbative QCD corrections on the free nucleon structure functions [FiNWI(x,Q2);i=1–3] and their implications in the determination of nuclear structure functions. The evaluation of the nucleon structure functions has been performed by using the MMHT 2014 parton distribution functions (PDFs) parametrization, and the target mass correction (TMC) and higher twist (HT) effects are incorporated following the works of Schienbein et al. and Dasgupta et al., respectively. These nucleon structure functions are taken as input in the determination of nuclear structure functions. The numerical calculations for the νl/ν¯l-A deep inelastic scattering (DIS) process have been performed by incorporating the nuclear medium effects like Fermi motion, binding energy, nucleon correlations, mesonic contributions, shadowing, and antishadowing in several nuclear targets such as carbon, polystyrene scintillator, iron, and lead, which are being used in MINERνA, and in argon nuclei, which is relevant for the ArgoNeuT and DUNE experiments. The differential scattering cross sections d2σAWIdxdy and (dσAWIdx/dσCHWIdx) have also been studied in the kinematic region of the MINERνA experiment. The theoretical results are compared with the recent experimental data of MINERνA and the earlier data of the NuTeV, CCFR, CDHSW, and CHORUS Collaborations. Moreover, a comparative analysis of the present results for the ratio (dσAWIdx/dσCHWIdx), and the results from the Monte Carlo (MC) generator GENIE and other phenomenological models of Bodek and Yang, and Cloet et al., has been performed in the context of the MINERνA experiment. The predictions have also been made for the ν¯l-A cross section relevant for the MINERνA experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Definition of fragmentation functions and the violation of sum rules

We point out a problem with the formulation and derivations of sum rules for quark fragmentation functions that impacts their validity in QCD, but which potentially points toward an improved understanding of final states in inclusive hard processes. Fragmentation functions give the distribution of final-state hadrons arising from a parton exiting a hard scattering, and the sum rules for momentum, electric charge, etc. express conservation of these quantities. The problem arises from a mismatch between the quark quantum numbers of the initial quark and the fact that all observed final-state hadrons are confined bound states with color zero. We point that, in a confining theory like QCD, the Wilson line in the operator definition of a fragmentation function entails that the final state in a fragmentation function includes a bound state in the external field generated by the Wilson line. We justify this with the aid of general features of string hadronization. The anomalous bound states are restricted to fractional momentum z = 0 . They tend to invalidate sum rules like the one for charge conservation when applied to the fragmentation functions inferred from experimental data but not the momentum sum rule. We propose to exploit our ideas in future studies as a way to relate the fragmentation functions extracted from inclusive cross sections to more detailed nonperturbative descriptions of final state hadronization. We also describe scenarios wherein the traditional sum rules might remain approximately valid with a reasonably high degree of accuracy. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

QCD factorization with multihadron fragmentation functions

Important aspects of quantum chromodynamics (QCD) factorization theorems are the properties of the objects involved that can be identified as universal. One example is that the definitions of parton densities and fragmentation functions for different types of hadrons differ only in the identity of the nonperturbative states that form the matrix elements, but are otherwise the same. This leads to independence of perturbative calculations on nonperturbative details of external states. It also lends support to interpretations of correlation functions as encapsulations of intrinsic nonperturbative properties. These characteristics have usually been presumed to still hold true in fragmentation functions even when the observed nonperturbative state is a small-mass cluster of n hadrons rather than simply a single isolated hadron. However, the multidifferential aspect of cross sections that rely on these latter types of fragmentation functions complicates the treatment of kinematical approximations in factorization derivations. That has led to recent claims that the operator definitions for fragmentation functions need to be modified from the single hadron case with nonuniversal prefactors. With such concerns as our motivation, we retrace the steps for factorizing the unpolarized semi-inclusive e + e − annihilation cross section and confirm that they do apply without modification to the case of a small-mass multihadron observed in the final state. In particular, we verify that the standard operator definition from single hadron fragmentation, with its usual prefactor, remains equally valid for the small-mass n -hadron case with the same hard parts and evolution kernels, whereas the more recently proposed definitions with nonuniversal prefactors do not. Our results reaffirm the reliability of most past phenomenological applications of dihadron fragmentation functions. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Lattice QCD Calculations of Transverse-Momentum-Dependent Soft Function through Large-Momentum Effective Theory

The transverse-momentum-dependent (TMD) soft function is a key ingredient in QCD factorization of Drell-Yan and other processes with relatively small transverse momentum. We present a lattice QCD study of this function at moderately large rapidity on a 2 + 1 flavor CLS dynamic ensemble with a = 0.098 fm. We extract the rapidity-independent (or intrinsic) part of the soft function through a large-momentumtransfer pseudoscalar meson form factor and its quasi-TMD wave function using leading-order factorization in large-momentum effective theory. We also investigate the rapidity-dependent part of the soft function—the Collins-Soper evolution kernel—based on the large-momentum evolution of the quasi-TMD wave function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗
DOE OSTI2021

Balanced stochastic versus deterministic assembly processes benefit diverse yet uneven ecosystem functions in representative agroecosystems

Ecological assembly processes, by influencing community composition, determine ecosystem functions of microbiomes. However, debate remains on how stochastic versus deterministic assembly processes influence ecosystem functions such as carbon and nutrient cycling. Towards a better understanding, we investigated three types of agroecosystems (the upland, paddy, and flooded) that represent a gradient of stochastic versus deterministic assembly processes. Carbon and nutrient cycling multifunctionality, characterized by nine enzymes associated with soil carbon, nitrogen, phosphorous and sulfur cycling, was evaluated and then associated with microbial assembly processes and cooccurrence patterns of vital ecological groups. Our results suggest that strong deterministic processes favour microorganisms with convergent functions (as in the upland agroecosystem), while stochasticity-dominated processes lead to divergent functions (as in the flooded agroecosystem). To benefit agroecosystems services, we speculate that it is critical for a system to maintain balance between its stochastic and deterministic assembly processes (as in the paddy agroecosystem). By doing so, the system can preserve a diverse array of functional traits and also allow for particular traits to flourish. To further confirm this speculation, it is necessary to develop a systematic knowledge beyond merely characterizing general patterns towards the associations among community assembly, composition, and ecosystem functions.

Liu, Wenjing↗
DOE OSTI2026

Linking Community‐Climate Disequilibrium to Ecosystem Function

Turnover in species composition often lags behind the pace of climate change, resulting in mismatches between climate and communities. However, the impact of these community‐climate disequilibria on ecosystem functions is rarely considered, and current methods for measuring disequilibria assume that species ranges were, until recently, in equilibrium with climate. Here, in this work, we develop a simple theoretical model to address both of these problems by linking community‐climate disequilibrium with ecosystem functioning. We show how disequilibrium can impair functioning in the near‐term even when climate change is expected to enhance functioning in the long‐term. Responses are most likely to change over time in communities where turnover is slow, the impact of disequilibrium counteracts the direct effects of climate on ecosystem function, and pre‐existing disequilibrium is large. These findings emphasise the importance of precise and unbiased estimates of community‐climate disequilibria for improving ecological forecasts. By fitting our model to time series of both climate and ecosystem function from a metacommunity simulation, we show the potential for community‐climate disequilibrium to be inferred without direct knowledge about species' distributions or climatic tolerances. We end by outlining a research agenda to apply dynamic disequilibrium concepts and test novel hypotheses across diverse ecosystems.

climate change↗
DOE OSTI2021

Functional Adaptation of LPS-affected Dentoalveolar Fibrous Joints in Rats

We report the functional interplay between cementum of the root and alveolar bone of the socket is tuned by a uniquely positioned 70–80 µm wide fibrous and lubricious ligament in a dentoalveolar joint (DAJ). In this study, structural and biomechanical properties of the DAJ, periodontal ligament space (PDL-space also known as the joint space), alveolar bone of the socket, and cementum of the tooth root that govern the biomechanics of a lipopolysaccharide (LPS)-affected DAJ were mapped both in space and time. The hemi-maxillae from 20 rats (4 control at 6 weeks of age, 4 control and 4 LPS-affected at 12 weeks of age, 4 control and 4 LPS-affected at 16 weeks of age) were investigated using a hybrid technique; micro-X-ray computed tomography (5 µm resolution) in combination with biomechanical testing in situ. Temporal variations in bone and cementum volume fractions were evaluated. Trends in mineral apposition rates (MAR) in additional six Sprague Dawley rats (3 controls, 3 LPS-affected) were revealed by transforming spatial fluorochrome signals to functional growth rates (linearity factor - RW) of bone, dentin, and cementum using a fast Fourier transform on fluorochrome signals from 100-µm hemi-maxillae sections. An overall change in LPS-affected DAJ biomechanics (a 2.5–4.5X increase in tooth displacement and 2X tooth rotation at 6 weeks, no increase in displacement and a 7X increase in rotation at 12 weeks; 27% increase in bone effective strain at 6 weeks and 11% at 12 weeks relative to control) was associated with structural changes in the coronal regions of the DAJ (15% increase in PDL-space from 0 to 6 weeks but only 5% from 6 to 12 weeks compared to control). A significant increase (p < 0.05) in PDL-space between ligated and age-matched control was observed. The bone fraction of ligated at 12 weeks was significantly lower than its age-matched control, and no significant differences (p > 0.05) between groups were observed at 6 weeks. Cementum in the apical regions grew faster but nonlinearly (11% and 20% increase in cementum fraction (CF) at 6 and 12 weeks) compared to control. Alveolar bone revealed site-specific nonlinear growth with an overall increase in MAR (108.5 µm/week to 126.7 µm/week after LPS treatment) compared to dentin (28.3 µm/week in control vs. 26.1 µm/week in LPS-affected) and cementum (126.5 µm/week in control vs. 119.9 µm/week in LPS-affected). A significant increase in CF (p < 0.05) in ligated specimens was observed at 6 weeks of age. Anatomy-specific responses of cementum and bone to the mechano-chemo stimuli, and their collective temporal contribution to observed changes in PDL-space were perpetuated by altered tooth movement. Data highlight the “resilience” of DAJ function through the predominance of nonlinear growth response of cementum, changes in PDL-space, and bone architecture. Despite the significant differences in bone and cementum architectures, data provided insights into the reactionary effects of cementum as a built-in compensatory mechanism to reestablish functional competence of the DAJ. The spatial shifts in architectures of alveolar bone and cementum, and consequently ligament space, highlight adaptations farther away from the site of insult, which also is another novel insight from this study. These adaptations when correlated within the context of joint function (biomechanics) illustrate that they are indeed necessary to sustain DAJ function albeit being pathological.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Toward a coordinated understanding of hydro‐biogeochemical root functions in tropical forests for application in vegetation models

Summary Tropical forest root characteristics and resource acquisition strategies are underrepresented in vegetation and global models, hampering the prediction of forest–climate feedbacks for these carbon‐rich ecosystems. Lowland tropical forests often have globally unique combinations of high taxonomic and functional biodiversity, rainfall seasonality, and strongly weathered infertile soils, giving rise to distinct patterns in root traits and functions compared with higher latitude ecosystems. We provide a roadmap for integrating recent advances in our understanding of tropical forest belowground function into vegetation models, focusing on water and nutrient acquisition. We offer comparisons of recent advances in empirical and model understanding of root characteristics that represent important functional processes in tropical forests. We focus on: (1) fine‐root strategies for soil resource exploration, (2) coupling and trade‐offs in fine‐root water vs nutrient acquisition, and (3) aboveground–belowground linkages in plant resource acquisition and use. We suggest avenues for representing these extremely diverse plant communities in computationally manageable and ecologically meaningful groups in models for linked aboveground–belowground hydro‐nutrient functions. Tropical forests are undergoing warming, shifting rainfall regimes, and exacerbation of soil nutrient scarcity caused by elevated atmospheric CO 2 . The accurate model representation of tropical forest functions is crucial for understanding the interactions of this biome with the climate.

Plant Sciences↗
DOE OSTI2022

Atmospheric pressure plasma functionalization of polystyrene

Atmospheric pressure plasma jets (APPJs) are used to improve the adhesive and hydrophilic properties of commodity hydrocarbon polymers such as polypropylene, polyethylene, and polystyrene (PS). These improvements largely result from adding oxygen functional groups to the surface. PS functionalization is of interest to produce high value biocompatible well-plates and dishes, which require precise control over surface properties. In this paper, we discuss results from a computational investigation of APPJ functionalization of PS surfaces using He/O 2 /H 2 O gas mixtures. A newly developed surface reaction mechanism for functionalization of PS upon exposure to these plasmas is discussed. A global plasma model operated in plug-flow mode was used to predict plasma-produced species fluxes onto the PS surface. A surface site balance model was used to predict oxygen-functionalization of the PS following exposure to the plasma and ambient air. We found that O-occupancy on the surface strongly correlates with the O-atom flux to the PS, with alcohol groups and cross-linked products making the largest contributors to total oxygen fraction. Free radical sites, such as alkoxy and peroxy, are quickly consumed in the post-plasma exposure to air through passivation and cross-linking. O-atom fluences approaching 10 17 cm -2 saturate the O-occupancy on the PS surface, creating functionality that is not particularly sensitive to moderate changes in operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Practical considerations in using a binary pseudorandom array for instrument transfer function calibration

Binary pseudo-random array (BPRA) artifacts are useful devices for calibrating the instrument transfer function (ITF) of interferometric microscopes and other optical and non-optical surface and wavefront measurement instruments. The intrinsic white noise character of the power spectral density function of the artifact simplifies the deconvolution of the ITF from the measured power spectral density (PSD). However, resampling of the BPRA intrinsic artifact features with the measurement tool's specific sampling pattern modifies the white noise character of the intrinsic spectrum and needs to be accounted for in the ITF-based data deconvolution process. We have developed an analytic solution to the spectrum of a resampled one- and two- dimensional BPRA. The resultant nominal PSD function is a simple twoparameter cosine function with a period equal to the resampled pixel width. A transfer function model for interferometric microscopes that incorporates this function, along with an ITF that includes aliasing effects and variable numerical aperture (NA), wavelength, and obscuration factor, is used to fit to the BPRA PSDs measured by an interference microscope for a range of objective and zoom lens magnification combinations.

Takacs, PZ↗
DOE OSTI2024

Sphingomonas clade and functional distribution with simulated climate change

Microbes are essential for the functioning of all ecosystems, and as global warming and anthropogenic pollution threaten ecosystems, it is critical to understand how microbes respond to these changes. We investigated the climate response of Sphingomonas, a widespread gram-negative bacterial genus, during an 18-month microbial community reciprocal transplant experiment across a Southern California climate gradient. We hypothesized that after 18 months, the transplanted Sphingomonas clade and functional composition would correspond with site conditions and reflect the Sphingomonas composition of native communities. We extracted Sphingomonas sequences from metagenomic data across the gradient and assessed their clade and functional composition. Representatives of at least 12 major Sphingomonas clades were found at varying relative abundances along the climate gradient, and transplanted Sphingomonas clade composition shifted after 18 months. Site had a significant effect (PERMANOVA; P < 0.001) on the distribution of both Sphingomonas functional (R 2 = 0.465) and clade composition (R 2 = 0.400), suggesting that Sphingomonas composition depends on climate parameters. Additionally, for both Sphingomonas clade and functional composition, ordinations revealed that the transplanted communities shifted closer to the native Sphingomonas composition of the grassland site compared with the site they were transplanted into. Overall, our results indicate that climate and substrate collectively determine Sphingomonas clade and functional composition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Identification and characterization of proteins of unknown function (PUFs) in Clostridium thermocellum DSM 1313 strains as potential genetic engineering targets

Abstract Background Mass spectrometry-based proteomics can identify and quantify thousands of proteins from individual microbial species, but a significant percentage of these proteins are unannotated and hence classified as proteins of unknown function (PUFs). Due to the difficulty in extracting meaningful metabolic information, PUFs are often overlooked or discarded during data analysis, even though they might be critically important in functional activities, in particular for metabolic engineering research. Results We optimized and employed a pipeline integrating various “guilt-by-association” (GBA) metrics, including differential expression and co-expression analyses of high-throughput mass spectrometry proteome data and phylogenetic coevolution analysis, and sequence homology-based approaches to determine putative functions for PUFs in Clostridium thermocellum . Our various analyses provided putative functional information for over 95% of the PUFs detected by mass spectrometry in a wild-type and/or an engineered strain of C. thermocellum . In particular, we validated a predicted acyltransferase PUF (WP_003519433.1) with functional activity towards 2-phenylethyl alcohol, consistent with our GBA and sequence homology-based predictions. Conclusions This work demonstrates the value of leveraging sequence homology-based annotations with empirical evidence based on the concept of GBA to broadly predict putative functions for PUFs, opening avenues to further interrogation via targeted experiments.

09 BIOMASS FUELS↗
DOE OSTI2025

The impact of kidney function on Alzheimer’s disease blood biomarkers: implications for predicting amyloid-β positivity

Impaired kidney function has a potential confounding effect on blood biomarker levels, including biomarkers for Alzheimer’s disease (AD). Given the imminent use of certain blood biomarkers in the routine diagnostic work-up of patients with suspected AD, knowledge on the potential impact of comorbidities on the utility of blood biomarkers is important. We aimed to evaluate the association between kidney function, assessed through estimated glomerular filtration rate (eGFR) calculated from plasma creatinine and AD blood biomarkers, as well as their influence over predicting Aβ-positivity. We included 242 participants from the Translational Biomarkers in Aging and Dementia (TRIAD) cohort, comprising cognitively unimpaired individuals (CU; n = 124), mild cognitive impairment (MCI; n = 58), AD dementia (n = 34), and non-AD dementia (n = 26) patients all characterized by [ 18 F] AZD-4694. Plasma samples were analyzed for Aβ42, Aβ40, glial fibrillary acidic protein (GFAP), neurofilament light chain (NfL), tau phosphorylated at threonine 181 (p-tau181), 217 (p-tau217), 231 (p-tau231) and N-terminal containing tau fragments (NTA-tau) using Simoa technology. Kidney function was assessed by eGFR in mL/min/1.73 m 2 , based on plasma creatinine levels, age, and sex. Participants were also stratified according to their eGFR-indexed stages of chronic kidney disease (CKD). We evaluated the association between eGFR and blood biomarker levels with linear models and assessed whether eGFR provided added predictive value to determine Aβ-positivity with logistic regression models. Biomarker concentrations were highest in individuals with CKD stage 3, followed by stages 2 and 1, but differences were only significant for NfL, Aβ42, and Aβ40 (not Aβ42/Aβ40). All investigated biomarkers showed significant associations with eGFR except plasma NTA-tau, with stronger relationships observed for Aβ40 and NfL. However, after adjusting for either age, sex or Aβ-PET SUVr, the association with eGFR was no longer significant for all biomarkers except Aβ40, Aβ42, NfL, and GFAP. When evaluating whether accounting for kidney function could lead to improved prediction of Aβ-positivity, we observed no improvements in model fit (Akaike Information Criterion, AIC) or in discriminative performance (AUC) by adding eGFR to a base model including each plasma biomarker, age, and sex. While covariates like age and sex improved model fit, eGFR contributed minimally, and there were no significant differences in clinical discrimination based on AUC values. We found that kidney function seems to be associated with AD blood biomarker concentrations. However, these associations did not remain significant after adjusting for age and sex, except for Aβ40, Aβ42, NfL, and GFAP. While covariates such as age and sex improved prediction of Aβ-positivity, including eGFR in the models did not lead to improved prediction for any biomarker. Our findings indicate that renal function, within the normal to mild impairment range, does not seem to have a clinically relevant impact when using highly accurate blood biomarkers, such as p-tau217, in a biomarker-supported diagnosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

The Cross-sectional and Longitudinal Association Between Thyroid Function and Depression: A Population-Based Study

Abstract Context An association of thyroid function with mood disorders has been widely suggested, but very few studies have examined this association longitudinally. Objective We assessed the cross-sectional and longitudinal association between thyroid function and depression in a population-based cohort. Methods A total of 9471 individuals were included in cross-sectional analyses, of whom 8366 had longitudinal data. At baseline, we assessed thyroid function using serum samples (thyrotropin [TSH], free thyroxine (FT4), and thyroid peroxidase antibodies) and depressive symptoms using the Centre for Epidemiologic Studies Depression (CES-D) scale. Incident depressive events (n = 1366) were continuously followed up with the CES-D and clinical interviews. We analyzed the cross-sectional association of thyroid function and thyroid disease with depressive symptoms using linear and logistic regression, and the longitudinal association with Cox proportional hazard models for depressive events. Results Lower TSH levels and lower and higher FT4 levels were cross-sectionally associated with more depressive symptoms with a B value of −0.07 per 1 unit increase of natural log-transformed TSH (95% CI −0.11; −0.04). Furthermore, hypothyroidism was cross-sectionally associated with less depressive symptoms and hyperthyroidism with more depressive symptoms. Longitudinally, there was a U-shaped association between FT4 and incident depressive events but only in euthyroid participants. Conclusion We show a cross-sectional association between thyroid (dys)function with depressive symptoms, and a U-shaped association between FT4 and incident depressive events in euthyroid individuals. Our findings suggest an association of thyroid function with the risk of developing depression, albeit small. Reverse causation and additional underlying factors may also contribute to the association.

Roa Dueñas, Oscar Hernando (ORCID:0000000207522261↗
DOE OSTI2026

Dataset for manuscript "Rotational Memory Function of SPC/E water"

Memory effect are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function entering the memory equation. Memory functions of dipole rotations for polar liquids have never been calculated. We present here calculations of memory functions and single-dipole rotations and of the overall system dipole moment for SPC/E water measured by dielectric spectroscopy. The memory functions for single-particle and collective dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation function and the connection between the collective and single-particle relaxation times in terms of the Kirkwood factor. The dataset includes single particle and system dipole moments, including their time-dependence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Multi-domain automated patterning of DNA-functionalized hydrogels

DNA-functionalized hydrogels are capable of sensing oligonucleotides, proteins, and small molecules, and specific DNA sequences sensed in the hydrogels’ environment can induce changes in these hydrogels’ shape and fluorescence. Fabricating DNA-functionalized hydrogel architectures with multiple domains could make it possible to sense multiple molecules and undergo more complicated macroscopic changes, such as changing fluorescence or changing the shapes of regions of the hydrogel architecture. However, automatically fabricating multi-domain DNA-functionalized hydrogel architectures, capable of enabling the construction of hydrogel architectures with tens to hundreds of different domains, presents a significant challenge. We describe a platform for fabricating multi-domain DNA-functionalized hydrogels automatically at the micron scale, where reaction and diffusion processes can be coupled to program material behavior. Using this platform, the hydrogels’ material properties, such as shape and fluorescence, can be programmed, and the fabricated hydrogels can sense their environment. DNA-functionalized hydrogel architectures with domain sizes as small as 10 microns and with up to 4 different types of domains can be automatically fabricated using ink volumes as low as 50 μL. We also demonstrate that hydrogels fabricated using this platform exhibit responses similar to those of DNA-functionalized hydrogels fabricated using other methods by demonstrating that DNA sequences can hybridize within them and that they can undergo DNA sequence-induced shape change.

Rubanov, Moshe (ORCID:0000000180507407)↗