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At least 973 records · Page 54

BraggNN : fast X-ray Bragg peak analysis using deep learning

X-ray diffraction based microscopy techniques such as high-energy diffraction microscopy (HEDM) rely on knowledge of the position of diffraction peaks with high precision. These positions are typically computed by fitting the observed intensities in detector data to a theoretical peak shape such as pseudo-Voigt. As experiments become more complex and detector technologies evolve, the computational cost of such peak-shape fitting becomes the biggest hurdle to the rapid analysis required for real-time feedback in experiments. To this end, we propose BraggNN, a deep-learning based method that can determine peak positions much more rapidly than conventional pseudo-Voigt peak fitting. When applied to a test dataset, peak center-of-mass positions obtained from BraggNN deviate less than 0.29 and 0.57 pixels for 75 and 95% of the peaks, respectively, from positions obtained using conventional pseudo-Voigt fitting (Euclidean distance). When applied to a real experimental dataset and using grain positions from near-field HEDM reconstruction as ground-truth, grain positions using BraggNN result in 15% smaller errors compared with those calculated using pseudo-Voigt. Recent advances in deep-learning method implementations and special-purpose model inference accelerators allow BraggNN to deliver enormous performance improvements relative to the conventional method, running, for example, more than 200 times faster on a consumer-class GPU card with out-of-the-box software.

36 MATERIALS SCIENCE↗

Physics-Informed Gaussian Process Regression for States Estimation and Forecasting in Power Grids

Real-time state estimation and forecasting are critical for the efficient operation of power grids. In this paper, a physics-informed Gaussian process regression (PhI-GPR) method is presented and used for forecasting and estimating the phase angle, angular speed, and wind mechanical power of a three-generator power grid system using sparse measurements. In standard data-driven Gaussian process regression (GPR), parameterized models for the prior statistics are fit by maximizing the marginal likelihood of observed data. In the PhI-GPR method, we propose to compute the prior statistics offline by solving stochastic differential equations (SDEs) governing the power grid dynamics. The short-term forecast of a power grid system dominated by wind generation is complicated by the stochastic nature of the wind and the resulting uncertainty in wind mechanical power. Here, we assume that the power grid dynamics are governed by swing equations, with the wind mechanical power fluctuating randomly in time. We solve these equations for the mean and covariances of the power grid states using the Monte Carlo simulation method. We demonstrate that the proposed PhI-GPR method can accurately forecast and estimate observed and unobserved states. For the considered problem, PhI-GPR has computational advantages over the ensemble Kalman filter (EnKF) method: In PhI-GPR, ensembles are computed offline and independently of the data acquisition process, whereas for EnFK, ensembles are computed online with data acquisition, rendering real-time forecast more challenging. We also demonstrate that the PhI-GPR forecast is more accurate than the EnKF forecast when the random mechanical wind power is non-Markovian. In contrast, the two methods produce similar forecasts for the Markovian mechanical wind power. For observed states, we show that PhI-GPR provides a forecast comparable to the standard data-driven GPR; both forecasts are significantly more accurate than the autoregressive integrated moving average (ARIMA) forecast. We also show that the ARIMA forecast is more sensitive to observation frequency and measurement errors than the PhI-GPR forecast.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Mechanistic modelling of SARS-CoV-2 and other infectious diseases and the effects of therapeutics

Modern viral kinetic modeling and its application to therapeutics is a field that attracted the attention of the medical, pharmaceutical and modeling communities during the early days of the AIDS epidemic. Its successes lead to applications of modeling methods not only to HIV but a plethora of other viruses, such as hepatitis C virus (HCV), hepatitis B virus (HBV) and cytomegalovirus (CMV), which along with HIV cause chronic diseases, and viruses such as influenza, respiratory syncytial virus (RSV), West Nile virus (WNV), Zika virus, and SAR-CoV-2, which generally cause acute infections. Here we first review the historical development of mathematical models to understand HIV and HCV infections and the effects of treatment by fitting the models to clinical data. Furthermore, we then focus on recent efforts and contributions of applying these models towards understanding SARS-CoV-2 infection and highlight outstanding questions where modeling can provide crucial insights and help to optimize non-pharmaceutical and pharmaceutical interventions of the COVID-19 pandemic. The review is written from our personal perspective emphasizing the power of simple target cell limited models that provided important insights and then their evolution into more complex models that captured more of the virology and immunology. To quote Albert Einstein “Everything should be made as simple as possible, but not simpler”, and this idea underlies the modeling we describe below.

60 APPLIED LIFE SCIENCES↗

A unified neural-network framework for nucleon imaging from numerical simulations of QCD

Parton distributions encode the momentum-space structure and, in their generalizations, the spatial tomography of quarks and gluons inside hadrons, the building blocks of visible matter. We present a unified neural-network approach that learns these distributions directly from matrix elements calculated via numerical simulations of quantum chromodynamics (QCD) on the lattice by fitting two complementary inputs simultaneously: data matched to physical quantities via known momentum-space and coordinate-space formalisms. Utilizing data from both methods stabilizes the extraction and mitigates biases that can arise when either is used alone. We validate the method on controlled mock data and apply it to lattice-QCD matrix elements to extract parton distribution functions (PDFs). We show benefits of such an approach for determining the physical quantities. We further extend the framework to zero-skewness generalized parton distributions and demonstrate nucleon tomography within the same neural-network parameterization. Our results provide an adaptable and systematically improvable approach for extracting partonic distributions from Euclidean correlators. It can incorporate polarization, additional channels, and future experimental constraints from current and future facilities, such as the Electron-Ion Collider.

Hadronic Spectroscopy↗

Kinetics of simultaneous hydrodesulfurization and hydrodenitrogenation reactions using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3

Hydrodesulfurization (HDS) is a key reaction to achieve diesel production at the specified low sulfur levels and is highly affected by a competing reaction involving nitrogen removal through hydrodenitrogenation (HDN). This work evaluated kinetic parameters of simultaneous reactions of HDS of dibenzothiophene (DBT) and HDN of quinoline (Q) using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3 catalysts under operational conditions that allow a wide range of reagent conversions. Estimated parameters were evaluated using rigorous statistical 2 analysis. Good fits for the evaluated experimental data were provided by both power-law and Langmuir-Hinshelwood models. Further, turnover frequency values highlight adsorption and competition effects between nitrogen-containing compounds and sulfur-containing compounds. NiMoP catalyst showed higher hydrogenating power than CoMoP, with larger absolute value of the estimated adsorption enthalpy (-120 kJ.mol -1 for NiMoP and -75 kJ.mol -1 for CoMoP), suggesting strong adsorption of nitrogen compounds. A catalyst with more hydrogenating power is also more capable of performing both HDN and HDS reactions simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Chemistry-Based Isotherm Model and Techno-Economic Optimization of a Moving Bed Process for CO2 Capture Using a Functionalized Metal-Organic Framework

Amine-appended metal-organic frameworks of the class Mg2(dobpdc) are promising candidates for efficient carbon capture in part due to their step-shaped CO2 adsorption behavior. However, the existing isotherm models are lacking as they are unable to capture the complicated chemisorption mechanisms which are still not well known for these materials. Here, a chemistry-based isotherm model is developed and fit to experimental CO2 adsorption data for dmpn-Mg2(dobpdc). Reactions for a cooperative adsorption mechanism are proposed, and the reaction pathway is optimally selected. The chemistry-based model shows an improvement in prediction by a factor of 6 when compared to a recent isotherm model in literature. A plant-wide model is developed for a moving bed based adsorber/desorber and techno-economic optimization is performed. For likely values of price and lifespan, the moving bed process gives a significant improvement in economics when compared to a fixed bed contactor process and a traditional MEA capture system.

carbon capture↗

Structural characterization of high-protein system through ultra-small and small-angle X-ray scattering

High-protein systems exhibit a hierarchical structure consisting of interconnected multiscale length assemblies. Recent investigations are directed toward identifying these structural units under various processing and environmental conditions to establish structure–function correlations. Ultra-small and small-angle X-ray scattering (USAXS/SAXS) has become a crucial tool for characterizing the structures of proteins and their clusters/aggregates, ranging from nanometers to micrometers, with minimal disruption to their original state. Here, this review first describes the facilities and principles of X-ray scattering, followed by discussions on the analysis of scattering data, including the interpretation of fitting models. It then delves into the main applications of USAXS/SAXS in plant and dairy protein-rich systems. Future strategies to enhance the utilization of scattering techniques for elucidating the structure of high-protein systems are also included.

60 APPLIED LIFE SCIENCES↗

Electron and proton conductivity of Fe-N-C cathodes for PEM fuel cells: A model-based electrochemical impedance spectroscopy measurement

Impedance spectra of a PEM fuel cell with three Fe-N-C cathodes have been measured under the H 2 /N 2 testing regime. The spectra have been fitted using a recently developed physics-based impedance model, which takes into account finite proton ($σ_p$) and electron ($σ_e$) conductivity of the oxygen-free cathode catalyst layer. Fitting allowed to extract numerical data for $σ_p$, $σ_e$, the double layer capacitance, and the inductance of cables used for measuring impedance spectra. The values of σp and σe are close to what previously found for standard Pt/C electrodes, which is found for the first time using PGM-free catalysts. The method enables simultaneous measurement of reference proton and electron conductivity of PEMFC cathode.

25 ENERGY STORAGE↗

Simulations of crack extensions in arc-shaped tension specimens of uncharged and hydrogen-charged 21-6-9 austenitic stainless steels using cohesive zone modeling with varying cohesive parameters

Crack extensions in uncharged and hydrogen-charged side-grooved A(T) specimens of conventionally forged 21-6-9 austenitic stainless steels are simulated using the cohesive zone modeling approach. Two-dimensional plane strain finite element analyses with fixed cohesive parameters are first conducted to fit the experimental load-displacement curves. Similar analyses using varying cohesive parameters as functions of the crack extension are then conducted to fit the experimental load-crack extension and crack extension-displacement curves. The computational results with varying cohesive parameters can fit very well the experimental data. The computational results also indicate that the average cohesive energy for the hydrogen-charged A(T) specimen is lower than that for the uncharged A(T) specimen.

42 ENGINEERING↗

Uncertain characterization of reservoir fluids due to brittleness of equation of state regression

Equations of state (EoS) play a central role in modeling the phase equilibrium of fluid mixtures. Their parameterization involves fitting a model to experimental data, i.e., solving a nonlinear, non-convex, multivariate optimization problem. The latter requires one to select design variables, domains of definition for each variable, and weights assigned to individual measurements. We demonstrate that subjective choices of an optimization algorithm and an initial guess also impact the regression process. Consequently, EoS predictions are fundamentally uncertain even after the EoS tuning to a limited set of experimental data points. We demonstrate this observation for two hydrocarbon reservoir fluids, in which five properties of the heaviest carbon fraction are treated as design variables. While all the optimization algorithms and initial guesses match experimental data for the gas and liquid properties, the resulting EoS parameterizations lead to dramatically different predictions of the fluid’s thermophysical behavior in the unsampled pressure and temperature regions. In conclusion, we propose the probabilistic treatment of design variables to quantify the predictive uncertainty of the resulting fluid models.

15 GEOTHERMAL ENERGY↗

High-temperature stability and thermal expansion behavior of equi-atomic refractory multi-principal element alloys based on MoNbTi system for Gen IV reactor applications

The present study investigates the thermal stability and thermal expansion behavior of seven equi-atomic refractory multi-principal element alloys (MPEAs) based on the MoNbTi ternary system composed of low neutron absorption cross section elements. Through an integrated approach utilizing in-situ high-temperature X-ray diffraction (HT-XRD) in conjunction with differential scanning calorimetry (DSC), dilatometry and ageing heat treatment, the thermal stability of the MPEAs was comprehensively analyzed. In-situ HT-XRD experiment confirmed the stability of the room temperature phases up to 1000 °C with no peaks observed corresponding to additional phases in the HT-XRD patterns at 500, 800 and 1100 °C. DSC thermograms showed the absence of peaks up to 1000 °C, while peaks and valleys corresponding to exothermic and endothermic events were observed above 1000 °C. Coefficient of thermal expansion (CTE) derived from second order polynomial fitting of linear thermal expansion data from the dilatometry experiment showed linear increment up to 1000 °C for all the alloys except those containing Zr. The Cr containing alloys exhibited notably higher CTE values, particularly the Al containing alloy exhibited the highest value. Ageing heat treatment at 800 and 1000 °C for 96 h and subsequent microstructural analysis revealed significant precipitation of secondary phases in MoNbTiZr, MoNbTiZrV and MoNbTiCrAl. In conclusion, a substantial increase in hardness was observed in MoNbTiZr and MoNbTiCrAl due to secondary phase precipitation, while the other alloys maintained hardness values comparable to their as-cast and homogenized states.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Heat capacity and thermodynamic functions of transition metal ion (Cu 2+ , Fe 2+ , Mn 2+ ) exchanged, partially dehydrated zeolite $\mathrm{A}$ ($\mathrm{LTA}$)

Here we have measured the heat capacity from 1.8 to 300 K of partially dehydrated zeolite A (LTA), fully exchanged with Cu 2+ , Fe 2+ , and Mn 2+ ions. The samples have a broad excess heat capacity contribution centered around 4 K, which we attribute to local electric fields splitting the magnetic moments of the cations. The excess heat capacity is modelled using a sum of several Schottky anomalies. From these models, we conclude that the cations in the Cu 2+ zeolite reside in at least four distinct coordination environments, and that some of the coordination environments in all three zeolites are highly asymmetric. We also report theoretical fits of the heat capacity data, and values of the standard thermodynamic functions C P,m , Δ 0K T S m ° , Δ 0K T H m ° , and Φ m ° at smooth temperatures. The standard molar entropies at 298.15 K are 71.8 J·K -1 ·mol -1 for Cu-zeolite A (Cu 0.22 Al 0.49 Si 0.51 O 2 1.04 H 2 O), 71.1 J·K -1 ·mol -1 for Fe-zeolite A (Na 0.01 Fe 0.23 Al 0.50 Si 0.51 O 2 ∙0.77 H 2 O), and 66.0 J·K -1 ·mol -1 for Mn-zeolite A (Mn 0.26 Al 0.49 Si 0.50 O 2 ∙0.53 H 2 O).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Heat capacity and thermodynamic functions of partially dehydrated cation-exchanged (Na + , Cs + , Cd 2+ , Li + , and NH 4 + ) $\mathrm{RHO}$ zeolites

Synthetic zeolites have a myriad of applications in industry due to their porous frameworks, potential to exhibit flexibility, and specific interactions with guest molecules. One topology of zeolites, RHO, is known to be flexible and have strong interactions with both H 2 O and CO 2 . Here we have performed heat capacity measurements on three partially dehydrated zeolite RHO samples containing extra-framework cations Na + and Cs + , Cd 2+ and Cs + , and Li + and NH 4 + to understand the energetics of these materials. Based on fits of the heat capacity data, we report smooth thermodynamic functions of C p,m , Δ T 0 S m °, Δ T 0 H m °, and Φ m ° for these samples. The standard S m ° at 298.15 K are 76.3 ± 0.8, 72.1 ± 0.8, and 68.8 ± 0.7 J∙K -1 ∙mol -1 for the Na,Cs RHO, Cd,Cs RHO, and Li,NH 4 RHO samples, respectively, and the standard H m ° at 298.15 K are 12.1 ± 0.1, 11.4 ± 0.1, and 11.4 ± 0.1 kJ∙mol -1 . Our measurements also show a transition in the heat capacity of Na,Cs RHO, the sample with the highest water content, between 180 and 300 K that is not clearly observed in the other two samples. We attribute this transition to labile water and cations in the framework. This movement could also be coupled with a temperature-induced lattice expansion. Future work will include heat capacity measurements on fully dehydrated and fully hydrated zeolite RHO in order to separate these two possible phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low- and high-temperature heat capacity of metallic technetium

The heat capacity of technetium metal has been measured from 2.1 K to 293 K using relaxation calorimetry and the enthalpy increment up to 1700 K using drop calorimetry. The low-temperature calorimetry measurements revealed a superconducting transition temperature of T C = (7.76 ± 0.08) K. The zero-degree Debye temperature(θ E ) and the electronic heat capacity coefficient ($γ_{e}$) of the normal state were derived as (307 ± 5) K and (4.22 ± 0.20) mJ·K –2 ·mol –1 , respectively. The standard entropy of the superconducting standard state was derived as $S^{°}_{m}$ (298.15) = (36.8 ± 1.3) J·K –1 ·mol –1 . The fitting of enthalpy-increment data together with high-temperature heat capacity data reported in literature yielded a heat capacity equation up to 1700 K.

36 MATERIALS SCIENCE↗

Correlations for the specific heat capacity of ( U x Pu 1 - x ) 1 - y Gd y O 2 - z derived from molecular dynamics

We report UO 2 is the primary conventional fuel used in most nuclear reactors with Gd 2 O 3 commonly added as a burnable absorber to produce a more level power distribution in the reactor core at the beginning of operation. It can also be mixed with other actinide oxides to produce mixed oxide (MOx) fuel. In this study, molecular dynamics simulations were used to predict the specific heat capacity of Gd-doped PuO 2 , UO 2 and (U, Pu)O 2 MOx accommodating Gd 3+ substituted at cation sites via two charge compensation mechanisms - oxygen vacancy formation and the oxidation of U 4+ to U 5+ . The specific heat capacity values for PuO 2 and UO 2 are in good agreement with other studies showing a distinct peak at high temperatures - above 1800 K. As Gd 3+ is added, the peak height reduces for each composition considered. An analytical fit was applied to the data where Gd 3+ was fully charge compensated by either oxygen vacancies or U 5+ . The expression was then validated by predicting the specific heat capacity for three compositions of (Ux Pu 1-x ) 1-y Gd y O 2-z containing both oxygen vacancies and U 5+ , and compared to molecular dynamics data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Beam-spin asymmetry Σ for Σ – hyperon photoproduction off the neutron

We report a new measurement of the beam-spin asymmetry $\boldsymbol{\Sigma}$ for the $\vec{\gamma} n \rightarrow K^+\Sigma^-$ reaction using quasi-free neutrons in a liquid-deuterium target. The new dataset includes data at previously unmeasured photon energy and angular ranges, thereby providing new constraints on partial wave analyses used to extract properties of the excited nucleon states. The experimental data were obtained using the CEBAF Large Acceptance Spectrometer (CLAS), housed in Hall B of the Thomas Jefferson National Accelerator Facility (JLab). The CLAS detector measured reaction products from a liquid-deuterium target produced by an energy-tagged, linearly polarised photon beam with energies in the range 1.1 to 2.3 GeV. Predictions from an isobar model indicate strong sensitivity to $N(1720)3/2^+$, $\Delta(1900)1/2^-$, and $N(1895)1/2^-$, with the latter being a state not considered in previous photoproduction analyses. When our data are incorporated in the fits of partial-wave analyses, one observes significant changes in $\gamma$-$n$ couplings of the resonances which have small branching ratios to the $\pi N$ channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Transverse Λ polarization in unpolarized $pp$ → jet Λ ↑ X

In this Letter, we investigate the spontaneous transverse polarization of Λ hyperons produced in unpolarized pp collisions inside a jet, by adopting a TMD approach where transverse momentum effects are included only in the fragmentation process. We will present predictions based on the parametrizations of the Λ polarizing fragmentation function as extracted from fits to Belle e + e – data. These estimates will be compared against preliminary STAR data. We will then be able to explore the universality properties of the quark polarizing fragmentation function and, for the first time, the role of its gluon counterpart.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of the Drell–Yan forward-backward asymmetry and of the effective leptonic weak mixing angle in proton-proton collisions at $\sqrt{s}$ 13 TeV

The forward-backward asymmetry in Drell-Yan production and the effective leptonic electroweak mixing angle are measured in proton-proton collisions at $\sqrt{s}$ = 13 TeV, collected by the CMS experiment and corresponding to an integrated luminosity of 138 fb$^{-1}$. The measurement uses both dimuon and dielectron events, and is performed as a function of the dilepton mass and rapidity. The unfolded angular coefficient $A_4$ is also extracted, as a function of the dilepton mass and rapidity. Using the CT18Z set of parton distribution functions, we obtain $\sin^{2}\theta^\ell_\text{eff}$ = 0.23152 $\pm$ 0.00031, where the uncertainty includes the experimental and theoretical contributions. The measured value agrees with the standard model fit result to global experimental data. This is the most precise $\sin^{2}\theta^\ell_\text{eff}$ measurement at a hadron collider, with a precision comparable to the results obtained at LEP and SLD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗