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At least 505 records · Page 28

Representing cropping systems with the MEMS 2 ecosystem model

Abstract Croplands have been the focus of substantial investigation due to their considerable potential for sequestering carbon. Understanding the potential for soil organic carbon (SOC) sequestration and necessary management strategies will be enabled with accurate process‐based models. Accurately representing crop growth and agricultural practices will be critical for realistic SOC modeling. The MEMS 2 model incorporates a current understanding of SOC formation and stabilization, measurable SOC pools, and deep SOC dynamics and is seen as a highly promising tool to inform management intervention for SOC sequestration. Thus far, MEMS 2 has been developed to represent grasslands. In this study, we further developed MEMS 2 to model annual grain crops and common agricultural practices, such as irrigation, fertilization, harvesting, and tillage. Using four Ameriflux sites, we demonstrated an accurate simulation of crop growth and development. Model performance was strong for simulating aboveground biomass (index of agreement [d] range of 0.89–0.98) and green leaf area index (dfrom 0.90 to 0.96) across corn, soybean, and winter wheat. Good agreement with observations was also achieved for net ecosystem CO 2 exchange (dfrom 0.90 to 0.96), evapotranspiration (dfrom 0.91 to 0.94), and soil temperature (dof 0.96), while discrepancy with the available soil water content data remain (dfrom 0.14 to 0.81 at four depths to 100 cm). While we will continue model testing and improvement, MEMS 2 (version 2.14) has now demonstrated its ability to effectively simulate the growth of common grain crops and practices.

Agriculture↗

Successful cognitive aging is associated with thicker anterior cingulate cortex and lower tau deposition compared to typical aging

INTRODUCTION There is no consensus on either the definition of successful cognitive aging (SA) or the underlying neural mechanisms. METHODS We examined the agreement between new and existing definitions using: (1) a novel measure, the cognitive age gap (SA-CAG, cognitive-predicted age minus chronological age), (2) composite scores for episodic memory (SA-EM), (3) non-memory cognition (SA-NM), and (4) the California Verbal Learning Test (SA-CVLT). RESULTS Fair to moderate strength of agreement was found between the four definitions. Most SA groups showed greater cortical thickness compared to typical aging (TA), especially in the anterior cingulate and midcingulate cortices and medial temporal lobes. Greater hippocampal volume was found in all SA groups except SA-NM. Lower entorhinal 18 F-Flortaucipir (FTP) uptake was found in all SA groups. DISCUSSION These findings suggest that a feature of SA, regardless of its exact definition, is resistance to tau pathology and preserved cortical integrity, especially in the anterior cingulate and midcingulate cortices. Highlights: Different approaches have been used to define successful cognitive aging (SA). Regardless of definition, different SA groups have similar brain features. SA individuals have greater anterior cingulate thickness and hippocampal volume. Lower entorhinal tau deposition, but not amyloid beta is related to SA. A combination of cortical integrity and resistance to tau may be features of SA.

60 APPLIED LIFE SCIENCES↗

Experimental and modeling studies of IPDI-based polyurea elastomers – The role of hard segment fraction

Segmented polyureas (PUa) are industrially important class of polymers widely used in coatings, sealant, and adhesive applications. Here, in this paper, we report synthesis, characterization, and modeling of Isophorone Diisocyanate-Diethyl-Toluene-Diamine-Polyether amine (IPDI-DETDA-PO PUa) with varied hard segment contents of 20, 30, and 40 weight percent. For each of the three materials, we study its structure and phase behavior using FTIR, DSC, and TEM, and clearly show the presence of microphase separation between the hard and soft nanodomains. We then measure the linear viscoelastic response of the PUa-s using DMA (frequency sweeps at multiple temperatures). The DMA data are shown to obey the time-temperature superposition. Finally, we develop a new micromechanical model describing the DMA results; the model describes a phase-separated PUa as two “Fractional-order Maxwell gels” branches, connected in parallel, with the first FMG branch representing the “percolated hard phase" and the second one modeling the “filled soft phase". In agreement with the earlier thermodynamic theories, the volume-fraction of the percolated hard phase is related to the hard segment weight-fraction (HSWF), defined as the combined mass of IPDI and DETDA normalized to the total mass of the polymer. The data and model are found to be in a good qualitative and quantitative agreement.

36 MATERIALS SCIENCE↗

Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O 3 reaction

Abstract The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long‐lived intermediate complex. In this work, a time‐independent coupled‐channel implementation of the SQM approach is developed for atom‐triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O 3 capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures.

Yang, Dongzheng↗

Effects of stereoisomeric structure and bond location on the ignition and reaction pathways of hexenes

The current work presents new experimental autoignition and speciation data on the two cis-hexene isomers: cis-2-hexene and cis-3-hexene. The new data provide insights on the effects of carbon-carbon double bond location and stereoisomeric structures on ignition delay times and reaction pathways for linear hexene isomers. Experiments were performed using the University of Michigan rapid compression facility to determine ignition delay times from pressure-time histories. Stoichiometric (Φ = 1.0) mixtures at dilution levels of inert gas to O 2 = 7.5:1 (mole basis) were investigated at an average pressure of 11 atm and temperatures from 809 to 1052 K. Speciation experiments were conducted at T = 900 K for the two cis-hexene isomers, where fast-gas sampling and gas chromatography were used to identify and quantify the two cis-hexene isomers and stable intermediate species. The ignition delay time data showed negligible sensitivity to the location of the carbon-carbon double bond and the stereoisomeric structure (cis-trans), and the species data showed no correlation with the stereoisomeric structure, but there was a strong correlation of some of the measured species with the location of the double bond in the hexene isomer. In particular, 2-hexene showed strong selectivity to propene, acetaldehyde, and 1,3-butadiene, and 3-hexene showed selectivity to propanal. Model predictions of ignition delay times were in excellent agreement with the experimental data. Furthermore, there was generally good agreement for the model predictions of the species data for 2-hexene; however, the mechanism overpredicted some of the small aldehyde (C 2 -C 4 ) species for 3-hexene. Reaction pathway analysis indicates the hexenes are almost exclusively consumed by H-atom abstraction reactions at the conditions studied (P = 11 atm, T > 900 K), and not by C 3 -C 4 scission as observed in high-temperature (>1300 K) hexene ignition studies. Improved estimates for 3-hexene + OH reactions may improve model predictions for the species measured in this work.

42 ENGINEERING↗

Isopropanol dehydration reaction rate kinetics measurement using H 2 O time histories

H 2 O formation during thermal decomposition of isopropanol was measured behind reflected shock waves at temperatures ranging from 1127 to 1621 K at an average pressure of 1.42 atm using a laser absorption technique. Of the five modern chemical kinetics models used to compare the H 2 O time histories, the model from Li et al (Combust. Flame 2019;207:171-185) showed the best overall agreement. Sensitivity and rate of production analyses using the Li et al model (as well as those from AramcoMech 3.0, CRECK, and Togbe et al (Energy Fuel. 2011;25:676-683)) showed unimolecular dehydration of isopropanol, iC 3 H 7 OH ⇌ H 2 O + C 3 H 6 (R1), is nearly the sole reaction controlling H2O production at early times, allowing for an a priori measurement of the forward rate constant k 1 . The Arrhenius expression k1 (s –1 ) = 2.60 × 10 13 exp(-31 120 K/T) was determined to represent best the data from this study. According to the models and previous experimental investigations, the pressure investigated is well within the high-pressure limit (HPL) for this reaction. Additional, higher-pressure experiments also confirmed the HPL assumption. An uncertainty analysis was performed by varying secondary reactions within their uncertainties and examining their effect on the overall prediction, establishing an uncertainty within ±20% for all but the highest temperature cases, which have a maximum uncertainty of ±40%. Experiments conducted with a radical trapper, toluene, showed little influence from radical chemistry, suggesting this estimated uncertainty is fairly conservative. Experimental data from Heyne et al (Z Phys Chem. 2015;229:881-907) were found to be in good agreement with the rate measurements from this study and, therefore, a second Arrhenius expression, k 1 (s –1 ) = 2.11 × 10 13 exp(-30 820 K/T), was found to represent both datasets well. This second expression has a larger temperature range of 976-1621 K. Here the present study provides the first high-temperature data collected for this reaction, adding to the limited data available for isopropanol in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oxidation and pyrolysis of methyl propyl ether

The ignition, oxidation, and pyrolysis chemistry of methyl propyl ether (MPE) was probed experimentally at several different conditions, and a comprehensive chemical kinetic model was constructed to help understand the observations, with many of the key parameters computed using quantum chemistry and transition state theory. Experiments were carried out in a shock tube measuring time variation of CO concentrations, in a flow tube measuring product concentrations, and in a rapid compression machine (RCM) measuring ignition delay times. The detailed reaction mechanism was constructed using the Reaction Mechanism Generator software. Sensitivity and flux analyses were used to identify key rate and thermochemical parameters, which were then computed using quantum chemistry to improve the mechanism. Validation of the final model against the 1-20 bar 600-1500 K experimental data is presented with a discussion of the kinetics. The model is in excellent agreement with most of the shock tube and RCM data. Strong non-monotonic variation in conversion and product distribution is observed in the flow-tube experiments as the temperature is increased, and unusually strong pressure dependence and significant heat release during the compression stroke is observed in the RCM experiments. These observations are largely explained by a close competition between radical decomposition and addition to O2 at different sites in MPE; this causes small shifts in conditions to lead to big shifts in the dominant reaction pathways. The validated mechanism was used to study the chemistry occurring during ignition in a diesel engine, simulated using Ignition Quality Test (IQT) conditions. At the IQT conditions, where the MPE concentration is higher, bimolecular reactions of peroxy radicals are much more important than in the RCM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Validation of Scale-Derived Ages in Wild Juvenile and Adult Steelhead Using Parental-Based Tagging

Abstract Accurate age information is a critical component in fisheries monitoring, management, and research. The ability to assign accurate ages to fish by using nonlethal structures is vital in calculating cohort productivity for fish species with low abundances and variable life histories. A common nonlethal method to assign ages is by interpretation of patterns in scales. Validation of ages is not easily obtained for free-ranging fishes; however, the development of genetic “tags” has expanded age validation opportunities. In this study, we used parental-based genetic tagging to validate ages determined from scales collected from juvenile and adult steelhead Oncorhynchus mykiss in two streams within the Snake River basin. Juvenile scale ages were in agreement with 93% of the known ages. Adult scale ages were in agreement with 89% of the known ages. Although overall bias in juvenile ages was very low, we saw a slight positive bias in younger fish (young of the year and age 1) and a small negative bias in older juveniles (ages 2–4). A small negative bias in ages of adults was a consequence of errors in freshwater age. The errors observed did not significantly bias age compositions because the 90% confidence intervals about the age proportions based on scales contained the known proportions; therefore, scale analysis is an acceptable method for assigning ages to Snake River steelhead. We discuss the value of validated known-age scales as a reference collection, and as an illustrative use, we constructed a circulus count guide to aid technicians in identifying missing annuli and distinguishing true from false annuli. To demonstrate the use of the circulus guidelines, we reanalyzed samples with age discrepancies, applying the circulus count data and the known age to identify mistakes.

Reinhardt, Leslie↗

Second‐ and Third‐Order Elastic Constants of Inert and Energetic Molecular Crystals From Density Functional Theory

Complete tensors of the second- and third-order elastic constants of the organic molecular crystals acetaminophen, pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), 1,1-diamino-2,2-dinitroethylene (FOX-7), hexanitrohexaazaisowurtzitane (CL-20), and erythritol tetranitrate (ETN) have been calculated using dispersion-corrected density functional theory. The sets of second- and third-order elastic constants are expected to provide a more accurate and reliable description of the behavior of these materials under nonhydrostatic loads than pressure- and volume-dependent second-order elastic constants. The tensors of second-order constants have been compared with experimental data and/or other calculations when possible, and with the exception of results for CL-20 from Brillouin scattering experiments, we find good agreement. The calculated third-order elastic constants of PETN are in very good agreement with the subset of third-order constants derived from experimental wave speed measurements. The elastic anisotropies of the crystals have been estimated using the universal elastic anisotropy index, which shows that the crystals fall into three groups with low anisotropy (PETN, RDX, and CL-20), moderate anisotropy (acetaminophen, HMX, and ETN), and high elastic anisotropy (FOX-7).

36 MATERIALS SCIENCE↗

Investigation of the Selectivity of Carrier Transport Layers in Wide-Bandgap Perovskite Solar Cells

Excellent contact passivation and selectivity are prerequisites to realize the full potential of high-material-quality perovskite solar cells, first to maximize the internal voltage (or quasi-Fermi-level separation) iV within the absorber, then to translate this high internal voltage into a high external voltage V. Experimental quantification of contact passivation and selectivity is, thus, key to improving device performance. Here, open-circuit measurements of iV oc and V oc , combined with surface photovoltage measurements, are used to systematically quantify the passivation—using iVoc as a metric—and the selectivity—defined as Soc=V oc /iV oc —of a range of common carrier transport layers to wide-bandgap (1.67 eV) perovskite absorbers. The resulting solar cells suffer from large voltage deficits, particularly when NiO x is used as the hole transport layer, even though it provides better passivation than its polymer-based counterparts (PTAA and PTAA/PFN). This indicates a poor selectivity of NiO x (Soc<0.81 for NiO x -based devices), whereas devices using polymer-based hole transport layers exhibit high selectivity (S oc =0.94–0.95). In agreement with recent reports, this low selectivity is attributed to the formation of an interlayer of non-perovskite material with high resistance to holes at the perovskite/NiO x interface. These measurements also imply that the selectivity of the C60-based electron transport layers is relatively good.

carrier transport layers↗

Sub-leading structures in superconformal indices: subdominant saddles and logarithmic contributions

We systematically study various sub-leading structures in the superconformal index of N = 4 supersymmetric Yang-Mills theory with SU(N) gauge group. We concentrate in the superconformal index description as a matrix model of elliptic gamma functions and in the Bethe-Ansatz presentation. Our saddle-point approximation goes beyond the Cardy-like limit and we uncover various saddles governed by a matrix model corresponding to SU(N) Chern-Simons theory. The dominant saddle, however, leads to perfect agreement with the Bethe-Ansatz approach. We also determine the logarithmic correction to the superconformal index to be log N, finding precise agreement between the saddle-point and Bethe-Ansatz approaches in their respective approximations. We generalize the two approaches to cover a large class of 4d N = 1 superconformal theories. We find that also in this case both approximations agree all the way down to a universal contribution of the form log N. The universality of this last result constitutes a robust signature of this ultraviolet description of asymptotically AdS 5 black holes and could be tested by low-energy IIB supergravity.

1/N expansion↗

Measurement of the τ lepton polarization in Z boson decays in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

The polarization of τ leptons is measured using leptonic and hadronic τ lepton decays in Z → τ$^{+}$τ$^{−}$ events in proton-proton collisions at $ \sqrt{s} $ = 13 TeV recorded by CMS at the CERN LHC with an integrated luminosity of 36.3 fb$^{−1}$. The measured τ$^{−}$ lepton polarization at the Z boson mass pole is $ {\mathcal{P}}_{\tau}\left(\textrm{Z}\right) $ = −0.144 ± 0.006 (stat) ± 0.014 (syst) = −0.144 ± 0.015, in good agreement with the measurement of the τ lepton asymmetry parameter of A$_{τ}$ = 0.1439 ± 0.0043 = $ -{\mathcal{P}}_{\tau}\left(\textrm{Z}\right) $ at LEP. The τ lepton polarization depends on the ratio of the vector to axial-vector couplings of the τ leptons in the neutral current expression, and thus on the effective weak mixing angle sin$^{2} {\theta}_{\textrm{W}}^{\textrm{eff}} $, independently of the Z boson production mechanism. The obtained value sin$^{2} {\theta}_{\textrm{W}}^{\textrm{eff}} $ = 0.2319 ± 0.0008(stat) ± 0.0018(syst) = 0.2319 ± 0.0019 is in good agreement with measurements at e$^{+}$e$^{−}$ colliders.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Finite- and infinite-volume study of DDπ scattering

We develop a comprehensive framework for extracting the pole position and properties of the doubly-charmed tetraquark $T$$^{+}_{cc}$(3875) from lattice QCD data using the relativistic three-particle formalism. This approach incorporates the effect of the one-pion exchange diagram in DDπ and DD ∗ scattering, making it applicable at energies coinciding with the left-hand cut in the partial-wave projected DD ∗ amplitude. We present an example application of this framework to existing lattice QCD data at mπ = 280 MeV. We solve the integral equations describing the DDπ reaction, use LSZ reduction to determine the corresponding DD ∗ amplitude, and find the values of the infinite-volume two- and three-body K matrices that lead to agreement with lattice DD ∗ phase shifts within their uncertainties. Using these K matrices in the three-particle quantization condition, we describe the finite- volume DD ∗ spectrum and find good agreement with the lattice QCD energies. Our results suggest that, at this pion mass, the tetraquark appears as a pair of subthreshold complex poles whose precise location strongly depends on the value of the DDπ three-particle K matrix.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

From boundary data to bound states. Part II. Scattering angle to dynamical invariants (with twist)

We recently introduced in [9] a boundary-to-bound dictionary between gravitational scattering data and observables for bound states of non-spinning bodies. In this paper, we elaborate further on this holographic map. We start by deriving the following — remarkably simple — formula relating the periastron advance to the scattering angle: $ΔΦ(J,ε)=χ(J,ε)+χ(-J,ε)$, via analytic continuation in angular momentum and binding energy. Using explicit expressions from [9], we confirm its validity to all orders in the Post-Minkowskian (PM) expansion. Furthermore, we reconstruct the radial action for the bound state directly from the knowledge of the scattering angle. The radial action enables us to write compact expressions for dynamical invariants in terms of the deflection angle to all PM orders, which can also be written as a function of the PM-expanded amplitude. As an example, we reproduce our result in [9] for the periastron advance, and compute the radial and azimuthal frequencies and redshift variable to two-loops. Agreement is found in the overlap between PM and Post-Newtonian (PN) schemes. Last but not least, we initiate the study of our dictionary including spin. We demonstrate that the same relation between deflection angle and periastron advance applies for aligned-spin contributions, with J the (canonical) total angular momentum. Explicit checks are performed to display perfect agreement using state-of-the-art PN results in the literature. Using the map between test- and two-body dynamics, we also compute the periastron advance up to quadratic order in spin, to one-loop and to all orders in velocity. We conclude with a discussion on the generalized ‘impetus formula’ for spinning bodies and black holes as ‘elementary particles’. Our findings here and in [9] imply that the deflection angle already encodes vast amount of physical information for bound orbits, encouraging independent derivations using numerical and/or self-force methodologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spinning black hole scattering at $ \mathcal{O} $(G 3 S 2 )(G 3 S 2 ): Casimir terms, radial action and hidden symmetry

We resolve subtleties in calculating the post-Minksowskian dynamics of binary systems, as a spin expansion, from massive scattering amplitudes of fixed finite spin. In particular, the apparently ambiguous spin Casimir terms can be fully determined from the gradient of the spin-diagonal part of the amplitudes with respect to S 2 = −s(s+1)ħ 2 , using an interpolation between massive amplitudes with different spin representations. From two-loop amplitudes of spin-0 and spin-1 particles minimally coupled to gravity, we extract the spin Casimir terms in the conservative scattering angle between a spinless and a spinning black hole at $ \mathcal{O} $(G 3 S 2 ), finding agreement with known results in the literature. This completes an earlier study [Phys. Rev. Lett. 130 (2023), 021601] that calculated the non-Casimir terms from amplitudes. We also illustrate our methods using a model of spinning bodies in electrodynamics, finding agreement between scattering amplitude predictions and classical predictions in a root-Kerr electromagnetic background up to $ \mathcal{O} $(α 3 S 2 ). For both gravity and electrodynamics, the finite part of the amplitude coincides with the two-body radial action in the aligned spin limit, generalizing the amplitude-action relation beyond the spinless case. Surprisingly, the two-loop amplitude displays a hidden spin-shift symmetry in the probe limit, which was previously observed at one loop. We conjecture that the symmetry holds to all orders in the coupling constant and is a consequence of integrability of Kerr orbits in the probe limit at the first few orders in spin.

Classical Theories of Gravity↗

Differential $t\overline{t}$ cross-section measurements using boosted top quarks in the all-hadronic final state with 139 fb -1 of ATLAS data

Measurements of single-, double-, and triple-differential cross-sections are presented for boosted top-quark pair-production in 13 TeV proton–proton collisions recorded by the ATLAS detector at the LHC. The top quarks are observed through their hadronic decay and reconstructed as large-radius jets with the leading jet having transverse momentum (pT) greater than 500 GeV. The observed data are unfolded to remove detector effects. The particle-level cross-section, multiplied by the $t\overline{t}$ $\rightarrow$ $WWb$$\overline{b}$ branching fraction and measured in a fiducial phase space defined by requiring the leading and second-leading jets to have p T > 500 GeV and p T > 350 GeV, respectively, is 331 ± 3(stat.) ± 39(syst.) fb. This is approximately 20% lower than the prediction of ${398}^{+48}_{-49}$ fb by POWHEG+PYTHIA 8 with next-to-leading-order (NLO) accuracy but consistent within the theoretical uncertainties. Results are also presented at the parton level, where the effects of top-quark decay, parton showering, and hadronization are removed such that they can be compared with fixed-order next-to-next-to-leading-order (NNLO) calculations. The parton-level cross-section, measured in a fiducial phase space similar to that at particle level, is 1.94 ± 0.02(stat.) ± 0.25(syst.) pb. This agrees with the NNLO prediction of ${1.96}^{+0.02}_{-0.17}$ pb. Reasonable agreement with the differential cross-sections is found for most NLO models, while the NNLO calculations are generally in better agreement with the data. The differential cross-sections are interpreted using a Standard Model effective field-theory formalism and limits are set on Wilson coefficients of several four-fermion operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of ω meson production in pp collisions at $\sqrt{s}$ = 13 TeV

The p T -differential cross section of ω meson production in pp collisions at $\sqrt{s}$ =13 TeV at midrapidity (|y| < 0.5) was measured with the ALICE detector at the LHC, covering an unprecedented transverse-momentum range of 1.6 < p T < 50 GeV/c. The meson is reconstructed via the ω → π + π − π 0 decay channel. The results are compared with various theoretical calculations: PYTHIA8.2 with the Monash 2013 tune overestimates the data by up to 50%, whereas good agreement is observed with Next-to-Leading Order (NLO) calculations incorporating ω fragmentation using a broken SU(3) model. The ω/π 0 ratio is presented and compared with theoretical calculations and the available measurements at lower collision energies. The presented data triples the p T ranges of previously available measurements. A constant ratio of C ω/π0 = 0.578 ± 0.006 (stat.) ± 0.013 (syst.) is found above a transverse momentum of 4 GeV/c, which is in agreement with previous findings at lower collision energies within the systematic and statistical uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗