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At least 1,549 records · Page 86

Effect of Sulfonation Level on the Percolated Morphology and Proton Conductivity of Hydrated Fluorine-Free Copolymers: Experiments and Simulations

Using all-atom molecular dynamics simulations and a variety of experimental methods, we previously reported on a linear polyethylene with pendant phenyl sulfonated groups precisely on every fifth carbon along the backbone. With increasing relative humidity this fluorine-free polymer self-assembled to form nanoscale water channels and exhibited exceptional proton conductivity. Expanding upon those findings, here we explore partially sulfonated random copolymers, referred to as p 5PhSH-Y. Using either acetyl sulfate or sulfuric acid, a wide range of sulfonation levels were prepared ( Y = 34−98%) corresponding to ion-exchange capacities (IEC) of 2.0−4.4 mmol/g. Combining experimental techniques and all-atom molecular dynamics simulations, we study the effect of Y on water uptake, nanoscale morphology, and the proton/water transport properties of p5PhSH- Y . The proton conductivity of p 5PhSH- Y increases with relative humidity and with Y and achieves values in excess of 0.1 S/cm. These high conductivities are attributed to high IEC and welldeveloped nanoscale percolated hydrophilic domains made possible by the flexible backbone. We quantitatively describe the nature of the water channels using the characteristic distance, channel width distribution, the area per sulfonate group at the hydrophilic/ hydrophobic interface, and the fractal dimension. Notably, the channel widths and the areas per sulfonate group are nominally independent of the level of sulfonation, while depending significantly on the level of hydration. The fractal dimension of the water channels correlates strongly with the water diffusion coefficients calculated from the molecular dynamics (MD) simulations. These findings demonstrate that the p 5PhSH- Y hydrocarbon copolymers can be modified to tune properties, particularly proton conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Designs from Local Random Quantum Circuits with SU ( d ) Symmetry

The generation of k -designs (pseudorandom distributions that emulate the Haar measure up to k moments) with local quantum circuit ensembles is a problem of fundamental importance in quantum information and physics. Despite the extensive understanding of this problem for ordinary random circuits, the crucial situations in which symmetries or conservation laws are in play are known to pose fundamental challenges and remain little understood. Here, we construct explicit local unitary ensembles that can achieve high-order unitary k -designs under transversal continuous symmetry, in the particularly important SU ( d ) case. Specifically, we define the convolutional quantum alternating (CQA) group generated by 4-local SU ( d ) -symmetric Hamiltonians as well as associated 4-local SU ( d ) -symmetric random unitary circuit ensembles and prove that they form and converge to SU ( d ) -symmetric k -designs, respectively, for all k < n ( n − 3 ) / 2 , with n being the number of qudits. A key technique that we employ to obtain the results is the Okounkov-Vershik approach to S n representation theory. To study the convergence time of the CQA ensemble, we develop a numerical method using the Young orthogonal form and the S n branching rule. We provide strong evidence for a subconstant spectral gap and certain convergence time scales of various important circuit architectures, which contrast with the symmetry-free case. We also provide comprehensive explanations of the difficulties and limitations in rigorously analyzing the convergence time using methods that have been effective for cases without symmetries, including Knabe’s local gap threshold and Nachtergaele’s martingale methods. This suggests that a novel approach is likely necessary for understanding the convergence time of SU ( d ) -symmetric local random circuits. Published by the American Physical Society 2024

Li, Zimu (ORCID:0000000314736492)↗

Effect of dehydroepiandrosterone administration before in vitro fertilization on the live birth rate in poor ovarian responders according to the Bologna criteria: A randomised controlled trial

Abstract Objective To evaluate the effect of dehydroepiandrosterone (DHEA) pre‐treatment before in vitro fertilization and embryo transfer (IVF‐ET) on the live birth rate in infertile women with poor ovarian response (POR) defined according to the Bologna criteria. Design A randomized, double‐blind, placebo‐controlled trial. Setting Nine reproductive medical centers in China. Population A total of 821 participants with POR defined according to the Bologna criteria were enrolled in the study between April 2016 and December 2018. Methods Eligible participants were randomly assigned to receive either DHEA ( n = 410) or placebo ( n = 411) treatments for 4–12 weeks prior to IVF‐ET, in a 1:1 ratio. Main outcome measures Live birth rate after the first embryo transfer. Results Thirty‐six (8.8%) of 410 women in the DHEA group and 37 (9.0%) of 411 women in the placebo group had a live birth, with no significant difference observed between groups (relative risk, 0.98, 95% CI, 0.63–1.51; p = 0.911). There were no significant differences in the number of retrieved oocytes, and the rates of clinical pregnancy, pregnancy loss, and cumulative live births between the two groups. Conclusions DHEA administration prior to IVF‐ET had no beneficial effect on the live birth rate relative to placebo in women with POR defined according to the Bologna criteria. Tweetable Abstract No benefit was found in poor ovarian responders who received DHEA administration prior to IVF.

Wang, Ze↗

Effects of perfluorohexane vapor on relative blood flow distribution in an animal model of surfactant-depleted lung injury

OBJECTIVE: To test the hypothesis that treatment with vaporized perfluorocarbon affects the relative pulmonary blood flow distribution in an animal model of surfactant-depleted acute lung injury. DESIGN: Prospective, randomized, controlled trial. SETTING: A university research laboratory. SUBJECTS: Fourteen New Zealand White rabbits (weighing 3.0-4.5 kg). INTERVENTIONS: The animals were ventilated with an FIO(2) of 1.0 before induction of acute lung injury. Acute lung injury was induced by repeated saline lung lavages. Eight rabbits were randomized to 60 mins of treatment with an inspiratory perfluorohexane vapor concentration of 0.2 in oxygen. To compensate for the reduced FIO(2) during perfluorohexane treatment, FIO(2) was reduced to 0.8 in control animals. Change in relative pulmonary blood flow distribution was assessed by using fluorescent-labeled microspheres. MEASUREMENTS AND MAIN RESULTS: Microsphere data showed a redistribution of relative pulmonary blood flow attributable to depletion of surfactant. Relative pulmonary blood flow shifted from areas that were initially high-flow to areas that were initially low-flow. During the study period, relative pulmonary blood flow of high-flow areas decreased further in the control group, whereas it increased in the treatment group. This difference was statistically significant between the groups (p =.02) as well as in the treatment group compared with the initial injury (p =.03). Shunt increased in both groups over time (control group, 30% +/- 10% to 63% +/- 20%; treatment group, 37% +/- 20% to 49% +/- 23%), but the changes compared with injury were significantly less in the treatment group (p =.03). CONCLUSION: Short treatment with perfluorohexane vapor partially reversed the shift of relative pulmonary blood flow from high-flow to low-flow areas attributable to surfactant depletion.

NASA Discipline Cardiopulmonary↗

Disulfonated Poly(arylene ether sulfone) Random Copolymers Containing Hierarchical Iptycene Units for Proton Exchange Membranes

Two series of disulfonated iptycene-based poly(arylene ether sulfone) random copolymers, i.e., TRP-BP (triptycene-based) and PENT-BP (pentiptycene-based), were synthesized via condensation polymerization from disulfonated monomer and comonomers to prepare proton exchange membranes (PEMs) for potential applications in electrochemical devices such as fuel cell. To investigate the effect of iptycene units on membrane performance, these copolymers were systematically varied in composition (i.e., iptycene content) and the degree of sulfonation (i.e., 30–50%), which were characterized comprehensively in terms of water uptake, swelling ratio, oxidative stability, thermal and mechanical properties, and proton conductivity at various temperatures. Comparing to copolymers without iptycene units, TRP-BP and PENT-BP ionomers showed greatly enhanced thermal and oxidative stabilities due to strong intra- and inter-molecular supramolecular interactions induced by hierarchical iptycene units. In addition, the introduction of iptycene units in general provides PEMs with exceptional dimensional stability of low volume swelling ratio at high water uptakes, which is ascribed to the supramolecularly interlocked structure as well as high fractional free volume of iptycene-based polymers. It is demonstrated that the combination of high proton conductivity and good membrane dimension stability is the result of the synergistic effects of multiple factors including free volume (iptycene content), sulfonation degree, hydrophobicity, and swelling behavior (supramolecular interactions).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chiral effective field theory calculation of neutrino reactions in warm neutron-rich matter

Neutrino scattering and absorption rates of relevance to supernovae and neutron star mergers are obtained from nuclear matter dynamical structure functions that encode many-body effects from nuclear mean fields and correlations. In this study, we employ nuclear interactions from chiral effective field theory to calculate the density, spin, isospin, and spin-isospin response functions of warm β-equilibrium nuclear matter. We include corrections to the single-particle energies in the mean field approximation as well as vertex corrections resummed in the random phase approximation (RPA), including both direct and exchange diagrams. We find that correlations included through the RPA redistribute the strength of the response to higher energy for neutrino absorption and lower energy for antineutrino absorption. This tends to suppress the absorption rate of electron neutrinos across all relevant energy scales. In contrast, the inclusion of RPA correlations enhances the electron antineutrino absorption rate at low energy and suppresses the rate at high energy. These effects are especially important at high-density and in the vicinity of the neutrino decoupling region. Implications for heavy element nucleosynthesis, electromagnetic signatures of compact object mergers, supernova dynamics, and neutrino detection from galactic supernovae are discussed briefly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Electromagnetic Scattering by Spheroidal Volumes of Discrete Random Medium

We use the superposition T-matrix method to compare the far-field scattering matrices generated by spheroidal and spherical volumes of discrete random medium having the same volume and populated by identical spherical particles. Our results fully confirm the robustness of the previously identified coherent and diffuse scattering regimes and associated optical phenomena exhibited by spherical particulate volumes and support their explanation in terms of the interference phenomenon coupled with the order-of-scattering expansion of the far-field Foldy equations. We also show that increasing non-sphericity of particulate volumes causes discernible (albeit less pronounced) optical effects in forward and backscattering directions and explain them in terms of the same interference/multiple-scattering phenomenon.

Electromagnetic scattering; Multi-particle groups;↗

Estimating soybean yields from high-temporal-resolution multi-source data using deep learning

Accurate and timely crop yield prediction is crucial for ensuring food security and maintaining stable agricultural markets. In recent years, there has been a surge in interest in leveraging high-temporal-resolution, multi-source data for effective crop growth monitoring and yield estimation. A notable challenge arises from the difficulty in capturing the intricate interactions between variables across different time steps within these high-temporal-resolution time series datasets. This complexity hinders the reliable extraction of yield information from voluminous and often noisy datasets, especially during periods of extreme weather events. Here, in this study, we propose an Attention and Graph Isomorphism Network-enhanced Bi-directional Long Short-Term Memory network (AGB-LSTM) for estimating county-level soybean yield in the United States. This model integrates a diverse set of remote sensing data, including Near-Infrared Reflectance of Vegetation (NIRv), Sun-Induced chlorophyll Fluorescence (SIF), and Gross Primary Productivity (GPP), along with environmental covariates. The AGB-LSTM effectively leverages information related to crop yield from high-temporal-resolution time series data (5-days), achieving an accuracy of R²= 0.67 and rRMSE = 14.46%. This approach significantly outperforms traditional machine learning methods such as Random Forest (RF) (R²= 0.52, rRMSE = 17.36%) and Bi-LSTM (R²= 0.58, rRMSE = 16.17%). Sensitivity experiments with different time steps and ranges demonstrated that our model could accurately and stably predict yields 1 to 2 months before harvest. Moreover, data with a finer temporal resolution consistently improved prediction performance, resulting in an approximately 20% increase in and an approximately 20% decrease in rRMSE compared to using monthly composites. We also evaluated the robustness of the model under extreme climate events and observed strong performance (R²= 0.50, rRMSE = 21.32%). Finally, yield mapping for major soybean-producing regions in North America in 2023 revealed spatial patterns that closely matched USDA yield reports. Our findings suggest that the AGB-LSTM model is a promising and effective method for estimating yield and has notable potential for global crop yield forecasting.

Deep learning↗

Evaluation of normalization strategies for mass spectrometry-based multi-omics datasets

Introduction Data normalization is crucial for multi-omics integration, reducing systematic errors and maximizing the likelihood of discovering true biological variation. Most studies assess normalization for a single omics type or use datasets from separate experiments. Few address time-course data, where normalization might bias temporal differentiation. In this study, we compared common normalization methods and a machine learning approach, Systematical Error Removal using Random Forest (SERRF), using multi-omics datasets generated from the same experiment—even from the same cell lysate. Objectives To develop a straightforward process to assess normalization effects and identify the most robust methods across multi-omics datasets. Methods We analyzed metabolomics, lipidomics, and proteomics datasets from primary human cardiomyocytes and motor neurons exposed to acetylcholine-active compounds over time. Normalization effectiveness was evaluated based on improvement in QC features consistency and observing the change in treatment and time-related variance. Results Probabilistic Quotient Normalization (PQN) and Locally Estimated Scatterplot Smoothing (LOESS) QC were identified as optimal for metabolomics and lipidomics, while PQN, Median, and LOESS normalization excelled for proteomics. These methods consistently enhanced QC feature consistency in metabolomics and lipidomics, and preserved time-related variance or treatment-related variance in proteomics, demonstrating their effectiveness and robustness. SERRF normalization, applied only to metabolomics in this study, outperformed other methods in some datasets but inadvertently masked treatment-related variance in others. Conclusion Our evaluation identified PQN and LoessQC as the top methods for metabolomics and lipidomics, and PQN, Median, and Loess normalization for proteomics, in multi-omics integration in a temporal study.

60 APPLIED LIFE SCIENCES↗

Post-extreme-event restoration using linear topological constraints and DER scheduling to enhance distribution system resilience

In this paper, a post-extreme-event restoration (PEER) algorithm is proposed to improve distribution system resilience. Linear topological constraints are proposed to ensure radial topology after N-k contingencies, possibly in multiple islands. The approach is made comprehensive by considering dispatchable distributed energy resources (DERs), non-dispatchable DERs, and demand responses, as well as on-load tap changers (OLTCs) and shunt capacitors. The goal is to minimize the accumulative expense caused by load reduction payment or penalty, as well as DER operation cost. As a result, the overall system will survive longer with higher resilience during an extreme event. To verify the effectiveness of the PEER algorithm, we proposed a resilience evaluation algorithm using Monte Carlo simulation (MCS) with reduced scenarios. This is based on a probabilistic model for generating random scenarios which consider the uncertainty of line faults and solar irradiance. Combined with the proposed PEER algorithm, this reduced-scenario MCS can evaluate the expected energy not served (EENS) which is an essential index for distribution system resilience. Case studies of the IEEE 33-bus and 123-bus test systems validate the proposed algorithm in reducing EENS.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗

Shadow Distillation: Quantum Error Mitigation with Classical Shadows for Near-Term Quantum Processors

Mitigating errors in quantum information processing devices is especially important in the absence of fault tolerance. An effective method in suppressing state-preparation errors is using multiple copies to distill the ideal component from a noisy quantum state. Here, we use classical shadows and randomized measurements to circumvent the need for coherent access to multiple copies at an exponential cost. We study the scaling of resources using numerical simulations and find that the overhead is still favorable compared to full state tomography. We optimize measurement resources under realistic experimental constraints and apply our method to an experiment preparing a Greenberger-Horne-Zeilinger state with trapped ions. In addition to improving stabilizer measurements, the analysis of the improved results reveals the nature of errors affecting the experiment. Hence, our results provide a directly applicable method for mitigating errors in near-term quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental confirmation of the magnetic ordering transition induced by an electronic structure change in the metallic triangular antiferromagnet Co 1/3⁢ TaS 2

We report angle-resolved photoemission spectroscopy (ARPES) studies combined with DFT+DMFT calculations to confirm that the magnetic ordering vector transition from Q=(1/2,0,0) to Q=(1/3,0,0) in the metallic triangular antiferromagnets Co 1/3±𝜀⁢ TaS 2 (𝜀 ≈ 0.007) is induced by the electronic structure change in the system. The ARPES-measured Fermi surface (FS) maps of Co 0.325 ⁢TaS 2 show two hexagonal and one circular holelike FSs around Γ, which matches well with the triple- Q state by taking into account the contribution of nesting vectors occurring between Co 3⁢𝑑 and Ta 5⁢𝑑 orbitals. In the case of Co 0.340 ⁢TaS 2 , a new electron pocket around K appears, and the FS geometry changes as a result of the correlation effect of Co 4 ⁢S 18 tripods forming in the system. The magnetic susceptibility calculations based on the charge-self-consistent DFT+DMFT band structures and the random phase approximation indicate that the most stable magnetic ordering vector (1/2,0,0) split into (1/6,0,0) and (1/2,0,0), which is consistent with the magnetic phase transition around 𝑥=1/3 in Co 𝑥 ⁢TaS 2 .

Fermi surface↗

Janus skyrmion: Interfacial quasiparticle with two-faced helicity

Janus particles are functional particles with at least two surfaces showing asymmetric properties. Here, we show at the interface between two magnetic regions with different antisymmetric exchange interactions, an alternative species of two-dimensional topological quasiparticles can emerge, in which different helicity structures can coexist. We name such an interfacial quasiparticle a “Janus skyrmion,” in analogy to the Janus particle. As the Janus skyrmion shows helicity asymmetry, its size could vary with both the in-plane and out-of-plane magnetic fields. A vertical spin current could drive the Janus skyrmion into one-dimensional motion along the interface without showing the skyrmion Hall effect, at a speed which depends on both the in-plane spin-polarization direction and current density. Thermal fluctuations could also lead to one-dimensional random walk of a Brownian Janus skyrmion. This work uncovers unique dynamics intrinsic to interfacial quasiparticles with exotic helicity, which may be realized in interface-engineered magnetic layers.

36 MATERIALS SCIENCE↗

UV stars and the interstellar medium - A statistical time-dependent model

A statistical time-dependent model for the effects on the interstellar gas of the ionizing radiation from UV stars is presented. The radiation from the stars is assumed to be emitted as monochromatic bursts at random times and locations. The thermal and ionization history of the gas is followed in a Monte Carlo simulation. Probability densities as well as mean values for the ionization fraction, temperature, and other observable quantities are derived. The fluctuations in observed quantities due to the stochastic nature of the model are estimated. Models of the interstellar medium perpendicular to the galactic plane are developed and compared with observations. The action of the UV stars can explain the bulk properties of the interstellar gas toward the galactic poles and is consistent with the Copernicus satellite observations toward lambda Scorpii.

Lyon, J.↗

Simulation of radiometer data from a spin stabilized satellite

The effect of misregistration on cloud brightness threshold is investigated by simulating radiometric data as observed from a spin stabilized synchronous satellite such as the SMS. Clouds were introduced randomly and a bidirectional reflectance model was used to create radiance data from clouds and ocean. A theoretical and an empirical reflectance model were compared.

Rangaswamy, S.↗

Some results from 1/8-scale Shuttle model vibration studies

Highlights of experimental and analytical vibration studies of a 1/8-scale structural dynamic model of the Space Shuttle are presented. The Space Shuttle is a launch vehicle with elements assembled in an asymmetric manner. Responses of the assembled vehicle are characterized by directional coupling and high modal density at low frequencies. Effects of distortion of structure near element interfaces are shown to be significant and predictable with highly detailed mathematical models. Acquisition of modal data by single-point random excitation is shown to be viable for these complex structures. Element studies reveal large liquid-structure interactions and a wide range of structural damping.

Pinson, L. D.↗