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At least 343 records · Page 19

Developments in Performance and Portability for MadGraph5_aMC@NLO

Event generators simulate particle interactions using Monte Carlo techniques, providing the primary connection between experiment and theory in experimental high energy physics. These software packages, which are the first step in the simulation worflow of collider experiments, represent approximately 5 to 20% of the annual WLCG usage for the ATLAS and CMS experiments. With computing architectures becoming more heterogeneous, it is important to ensure that these key software frameworks can be run on future systems, large and small. In this contribution, recent progress on porting and speeding up the Madgraph5_aMC@NLO event generator on hybrid architectures, i.e. CPU with GPU accelerators, is discussed. The main focus of this work has been in the calculation of scattering amplitudes and "matrix elements", which is the computational bottleneck of an event generation application. For physics processes limited to QCD leading order, the code generation toolkit has been expanded to produce matrix element calculations using C++ vector instructions on CPUs and using CUDA for NVidia GPUs, as well as using Alpaka, Kokkos and SYCL for multiple CPU and GPU architectures. Performance is reported in terms of matrix element calculations per time on NVidia, Intel, and AMD devices. The status and outlook for the integration of this work into a production release usable by the LHC experiments, with the same functionalities and very similar user interfaces as the current Fortran version, is also described.

Valassi, Andrea↗

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An Empirical State Error Covariance Matrix for Batch State Estimation

State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. Consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. It then follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully account for the error in the state estimate. By way of a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm, it is possible to arrive at an appropriate, and formally correct, empirical state error covariance matrix. The first specific step of the method is to use the average form of the weighted measurement residual variance performance index rather than its usual total weighted residual form. Next it is helpful to interpret the solution to the normal equations as the average of a collection of sample vectors drawn from a hypothetical parent population. From here, using a standard statistical analysis approach, it directly follows as to how to determine the standard empirical state error covariance matrix. This matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty. Also, in its most straight forward form, the technique only requires supplemental calculations to be added to existing batch algorithms. The generation of this direct, empirical form of the state error covariance matrix is independent of the dimensionality of the observations. Mixed degrees of freedom for an observation set are allowed. As is the case with any simple, empirical sample variance problems, the presented approach offers an opportunity (at least in the case of weighted least squares) to investigate confidence interval estimates for the error covariance matrix elements. The diagonal or variance terms of the error covariance matrix have a particularly simple form to associate with either a multiple degree of freedom chi-square distribution (more approximate) or with a gamma distribution (less approximate). The off diagonal or covariance terms of the matrix are less clear in their statistical behavior. However, the off diagonal covariance matrix elements still lend themselves to standard confidence interval error analysis. The distributional forms associated with the off diagonal terms are more varied and, perhaps, more approximate than those associated with the diagonal terms. Using a simple weighted least squares sample problem, results obtained through use of the proposed technique are presented. The example consists of a simple, two observer, triangulation problem with range only measurements. Variations of this problem reflect an ideal case (perfect knowledge of the range errors) and a mismodeled case (incorrect knowledge of the range errors).

Frisbee, Joseph H., Jr.↗

A penny shaped crack in a filament-reinforced matrix. 2: The crack problem

The elastostatic interaction problem between a penny-shaped crack and a slender inclusion or filament in an elastic matrix was formulated. For a single filament as well as multiple identical filaments located symmetrically around the crack the problem is shown to reduce to a singular integral equation. The solution of the problem is obtained for various geometries and filament-to-matrix stiffness ratios, and the results relating to the angular variation of the stress intensity factor and the maximum filament stress are presented.

Pacella, A. H.↗

Interaction of Delaminations and Matrix Cracks in a CFRP Plate, Part II: Simulation Using an Enriched Shell Finite Element Model

Numerical simulations are presented of a recently developed test which creates multiple delaminations in a CFRP laminate specimen that grow and interact via transverse matrix cracks. A novel shell element enriched with the Floating Node Method, and a damage algorithm based on the Virtual Crack Closure Technique, were used to successfully simulate the tests. Additionally, a 3D high mesh fidelity model based on cohesive zones and continuum damage mechanics was used to simulate the tests and act as a representative of other similar state-of-the-art high mesh fidelity modeling techniques to compare to the enriched shell element. The enriched shell and high mesh fidelity models had similar levels of accuracy and generally matched the experimental data. With runtimes of 36 minutes for the shell model and 55 hours for the high mesh fidelity model, the shell model is 92 times faster than the high- fidelity simulation.

Mark W McElroy↗

Multi-Frequency NMM3D Simulations of Wave Propagation in Vegetation for Remote Sensing of Soil Moisture

To investigate the feasibility of using multi-frequencies to fur- ther improve the soil moisture retrieval, the recently devel- oped hybrid method is used to perform full-wave scattering simulations of a wheat field at three different frequencies of L-, S- and C- bands. In the hybrid method, the multiple scattering within a single wheat plant is first captured using the T-matrix of vec- tor cylindrical waves calculated from the full-wave solutions of HFSS. In the second step, the scattering among different plants is considered using the Foldy-Lax equations of multiple scattering theory (MST) and the extracted T-matrix. The transmission of microwaves through wheat field at the L-, S- and C-bands are calculated using the hybrid method. Results show that: (1) the transmission obtained from the full-wave simulations is much larger than those computed from the radiative transfer equations (RTE) model, (2) the hybrid method transmission has a weaker frequency dependence than those of the RTE, and (3) the attenuation caused by the vegetation layer would saturate with an increase in frequency.

Yueh, Simon↗

Experimental Calibration of Flow Rule Coefficients for LS-Dyna Mat_213

Composite materials have become a popular choice in aerospace engineering applications due to their low weight, high specific stiffness, high specific energy absorption, and economic synthesis. As use of composite materials has proliferated, the need for accurate simulation under extreme loading conditions is of increasing importance. *MAT_213 is a tabulated plasticity and damage material model in LS-DYNA designed for such use cases. To account for the nonlinear material response, a plasticity algorithm is used, which employs a non-associative flow rule with coefficients requiring experimental calibration. This work outlines an experimental methodology for calibrating these coefficients using the macroscopic stress-strain response and microscopic in-plane strain measurements from coupon scale experiments. The model material used for the development and demonstration of this methodology is a plain weave woven fabric with T300 carbon fiber tows in the warp direction and Kevlar© 49 fiber tows in the weft direction, and an Epon© 828/Epikure© 3223 thermoset epoxy matrix. Coupon-scale tensile testing performed at multiple fiber angles (carbon fibers oriented 0º, 22.5º, 45º, 67.5º, and 90º relative to the loading axis) provides data for multiple calibration processes. The measured plastic strain increments in the principal material coordinate are used to set limits for ratios between flow rule coefficients. The identified ranges are used to bound the search for a set of coefficients, leading to convergence of different coupon responses in the effective stress – effective plastic strain space. Flow rule coefficients found by this methodology are then used as (i) input for LS-DYNA simulations of uniaxial tension coupon tests at varying fiber angles, and (ii) comparison of predicted values for the plastic Poisson’s ratio in global coordinates with the experimentally measured one for all off-axis orientations. These results are quantitatively and qualitatively compared to macroscopic stress-strain curves and experimental strain components. The conformity of the experimentally measured quantities with those derived from the simulations provide a means for assessing the quality of calibrated coefficients.

Polymer Matrix Composites↗

A quantitative phase-field model for gas bubble evolution in UO2

Due to the large formation energy of vacancies and noble gas atoms in the form of interstitials or substitutional atoms in nuclear fuel (UO2), the thermodynamic equilibrium concentrations of these species are very low in the nuclear fuel matrix even at very high temperatures, which imposes difficulties upon the quantitative study of bubble evolution via the phase-field method. In this study, a quantitative phase-field model is proposed to deal with this problem. The system’s free energy density is derived according to the principles of thermodynamics, with consideration of the elastic effect and with the use of real material parameters from experiments. The model is useful for the study of the kinetics of gas bubble growth with very dilute concentrations of vacancy and gas atoms in the matrix. This model is applied to study single bubble growth and multiple bubble growth under various concentrations of vacancy and gas atoms and at various temperatures. The elastic effect and the effects of the generation rate of vacancies and gas atoms on bubble growth are analyzed.

low defect concentration, nuclear fuel, gas bubble↗

Orbit determination by solving for gravity parameters with multiple arc data

The orbit of a satellite that repeats in the earth fixed coordinates is determined by combining GPS tracking data from multiple arcs. The satellite dynamics are modeled with the epoch state and a set of parameters, called the bin parameters, that account for the effect of the local gravitational field on the satellite current state. The epoch state is specific to each arc, and the bin parameters are common to all repeat arcs. The estimation algorithm is based on the Square Root Information Filter. It involves partitioning of the measurement matrix and use of the Householder transformation to combine multiple arc data and solve for the epoch states and the bin parameters. The bin parameters can then be converted into the earth's gravitational field with a modest amount of computation.

Wu, Jiun-Tsong↗

Performance of modern color decompositions for standard candle LHC tree amplitudes

In the last decade, developments of matrix element and phase space generators have focused on providing good efficiency and maximal flexibility and automation for a wide range of physical processes. However, as recent studies have shown, they are a major bottleneck in the established Monte Carlo event generator toolchains. With the advent of the HL-LHC and ever rising precision requirements, future developments will need to focus on computational performance, especially at intermediate to large jet multiplicities. We present the novel BlockGen family of fast matrix element algorithms that are amenable for GPU acceleration, making use of modern, minimal color decompositions. Moreover, we discuss the performance achieved for standard candle processes such as V +jets and tt̄+jets production.

Bothmann, E. [Gottingen U.]↗

Crystallography of Reactive Intermediates

Metal–ligand (M–L) multiply bonded complexes hold a central place in inorganic chemistry and catalysis: From fundamental and historical perspectives, these species have played a critical role in the articulation of important bonding principles (i.e. the vanadyl ion in the development of molecular orbital theory); from a practical perspective, these species are critical intermediates in a variety of chemical reactions (i.e. N 2 and O 2 reduction, H 2 O oxidation, and C–H functionalization). For many high-valent, early metal complexes, overlap of ligand-based electrons with vacant π-symmetry orbitals leads to strong M–L multiple bonds. The stability of these species enables straightforward characterization with a suite of standard spectroscopic and diffraction-based experiments. Mid- and late-transition metal complexes, with attendant higher d-electron counts, often support more reactive M–L multiply bonded fragments. The reactivity of these species simultaneously renders them attractive intermediates for catalysis but challenging synthetic targets to observe and characterize. A number of important strategies have been advanced to enable experimental characterization of mid- to late-metal–ligand multiply bonded species. Synthetic manipulation of the coordination geometry and ligand donicity, as well as introduction of sterically encumbering ligands, have each emerged as powerful methods to tame the inherent reactivity of kinetically labile M–L multiple bonds. While these efforts have resulted in families of well-characterized complexes and provided critical insights regarding structure and bonding, the synthetic derivatization required to stabilize M–L fragments of interest often obviates the substrate functionalization activity relevant to catalysis. Photochemical synthesis of reactive species provides a conceptually attractive strategy to generate reactive M–L fragments under conditions compatible with time-resolved or cryogenic steady-state characterization, and photogeneration has enabled observation of a number of reactive M–L fragments. The suite of tools available to characterize photogenerated reactive species is often more limited than typical for kinetically stabilized complexes and structural characterization is typically not possible. Recently, photocrystallographic experiments, in which reactive M–L multiply bonded intermediates are generated within single-crystal matrices, have been advanced as a strategy to interrogate the structures of reactive intermediates in C–H functionalization. Lastly, this Comment describes the historical antecedents to these experiments, highlights examples of photocrystallographic characterization of reactive intermediates, and discusses future opportunities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A System-Level Cost Modeling Framework for Design for Remanufacturing: A Case Study of an Agricultural Machine Transmission

Remanufacturing offers significant environmental and economic benefits by restoring end-of-life products to as-new conditions. Although extensive research has been conducted on the topic, the adoption of remanufacturing practices remains limited across various industries. A primary barrier to broader implementation is the substantial upfront investment required, which necessitates reliable cost modeling to justify potential future savings. Most existing models treat components independently and ignore inter-component dependencies. We develop a probabilistic, system-level cost modeling framework that integrates reliability, reusability, and a dependency matrix to capture cascading effects across components over multiple life cycles. Our model identifies those critical components that maximize remanufacturing benefits across a product's many lives. A toy example and an industry case study (John Deere PowrQuad transmission subassembly) illustrate how design alternatives affect cumulative cost. Using a Monte Carlo simulation (MCS) to perform life cycle cost analysis on the system with different design changes, we show the normalized average cost savings after three remanufacturing cycles. Accounting for dependencies meaningfully alters cost projections and ignoring them underestimates accumulated cost by up to 20% in our examples. Furthermore, the results of our study confirm that accounting for component interdependencies is necessary to produce cost estimates that meet industry standards.

Life Cycle Analysis and Design↗

Time-resolved tracking of cellulose biosynthesis and assembly during cell wall regeneration in live Arabidopsis protoplasts

Cellulose, the most abundant polysaccharide on earth composing plant cell walls, is synthesized by coordinated action of multiple enzymes in cellulose synthase complexes embedded within the plasma membrane. Multiple chains of cellulose fibrils form intertwined extracellular matrix networks. It remains largely unknown how newly synthesized cellulose is assembled into an intricate fibril network on cell surfaces. Here, we have established an in vivo time-resolved imaging platform to continuously visualize cellulose biosynthesis and fibril network assembly onArabidopsis thalianaprotoplast surfaces as the primary cell wall regenerates. Our observations provide the basis for a model of cellulose fibril network development in protoplasts driven by an interplay of multiscale dynamics that includes rapid diffusion and coalescence of nascent cellulose fibrils, processive elongation of single fibrils, and cellulose fibrillar network rearrangement during maturation. This study provides fresh insights into the dynamic and mechanistic aspects of cell wall synthesis at the single-cell level.

Science & Technology - Other Topics↗

Nitrogen Evaluation [Slides]

This presentation includes a R-Matrix Analysis of 15N system with SAMMY, Discussion of Boundary Conditions in R-Matrix Analyses and a discussion of Analyses with Multiple Incident Channels [Slides]

15-N↗

Development of a unified numerical procedure for free vibration analysis of structures

This paper presents the details of a unified numerical algorithm and the associated computer program developed for the efficient determination of natural frequencies and modes of free vibration of structures. Both spinning and nonspinning structures with or without viscous and/or structural damping may be solved by the current procedure; in addition, the program is capable of solving static problems with multiple load cases as well as the quadratic matrix eigenproblem associated with a finite dynamic element structural discretization.

Gupta, K. K.↗

Hierarchical nonlinear behavior of hot composite structures

Hierarchical computational procedures are described to simulate the multiple scale thermal/mechanical behavior of high temperature metal matrix composites (HT-MMC) in the following three broad areas: (1) behavior of HT-MMC's from micromechanics to laminate via METCAN (Metal Matrix Composite Analyzer), (2) tailoring of HT-MMC behavior for optimum specific performance via MMLT (Metal Matrix Laminate Tailoring), and (3) HT-MMC structural response for hot structural components via HITCAN (High Temperature Composite Analyzer). Representative results from each area are presented to illustrate the effectiveness of computational simulation procedures and accompanying computer codes. The sample case results show that METCAN can be used to simulate material behavior such as the entire creep span; MMLT can be used to concurrently tailor the fabrication process and the interphase layer for optimum performance such as minimum residual stresses; and HITCAN can be used to predict the structural behavior such as the deformed shape due to component fabrication. These codes constitute virtual portable desk-top test laboratories for characterizing HT-MMC laminates, tailoring the fabrication process, and qualifying structural components made from them.

Murthy, P. L. N.↗

Nuclear Criticality Safety Integral Experiment Covariance Determination

Integral benchmarks for criticality safety and nuclear data validation require expensive uncertainty quantification studies. Commonly, the uncertainty quantification ignores correlations between experiments that share components. Experiments such as the TEX (Thermal/Epithermal eXperiments) campaigns consist of many shared parts between experiments, such as fuel, which creates a strong correlation in their errors. While these correlations are known to exist, they are often not estimated due to the complexity of such calculations. This paper describes a software package that uses an intuitive method of determining the covariance for each of the experimental components, providing a correlation matrix for each family of parts across the multiple cases examined within a benchmark. The code uses the TEX-HEU campaign as a proof of concept, and we show that the correlations can be calculated with information commonly found in ICSBEP (International Criticality Safety Benchmark Evaluation Project) benchmarks. The estimated covariances are used in χ 2 trending studies to evaluate their impact on nuclear data validation. The covariance determination code can be easily integrated into current benchmark evaluations as well as reevaluating legacy benchmark uncertainties. Uncertainty correlation calculations should become the baseline for criticality safety integral experiment benchmarks and can now be easily calculated with the described software package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nuclear Criticality Safety Integral Experiment Covariance Determination

Integral benchmarks for criticality safety and nuclear data validation require expensive uncertainty quantification studies. Commonly, the uncertainty quantification ignores correlations between experiments that share components. Experiments such as the TEX (Thermal/Epithermal eXperiments) campaigns consist of many shared parts, such as fuel, which create a strong correlation in their uncertainties. While these correlations are known to exist, they are often not estimated due to the complexity of such calculations. This paper describes a software package that uses an intuitive method of determining the covariance for each of the experimental components, providing a correlation matrix for each family of parts across the multiple cases examined within a benchmark. The code uses the TEX-HEU campaign as a proof of concept, and we show that the correlations can be calculated with information commonly found in ICSBEP (International Criticality Safety Benchmark Evaluation Project) benchmarks. The estimated covariances are used in χ 2 trending studies to evaluate their impact on nuclear data validation. Without covariances, χ 2 per degree of freedom was calculated as 2.203 and with covariances it was 1.179. The difference shows that omitting covariance information may cause overly pessimistic bias quantifications. The covariance determination code can be easily integrated into current benchmark evaluations as well as reevaluating legacy benchmark uncertainties. Uncertainty correlation calculations should become the baseline for criticality safety integral experiment benchmarks and can now be easily calculated with the described software package.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗