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At least 1,243 records · Page 69

Impact of genotype‐calling methodologies on genome‐wide association and genomic prediction in polyploids

Abstract Discovery and analysis of genetic variants underlying agriculturally important traits are key to molecular breeding of crops. Reduced representation approaches have provided cost‐efficient genotyping using next‐generation sequencing. However, accurate genotype calling from next‐generation sequencing data is challenging, particularly in polyploid species due to their genome complexity. Recently developed Bayesian statistical methods implemented in available software packages, polyRAD, EBG, and updog, incorporate error rates and population parameters to accurately estimate allelic dosage across any ploidy. We used empirical and simulated data to evaluate the three Bayesian algorithms and demonstrated their impact on the power of genome‐wide association study (GWAS) analysis and the accuracy of genomic prediction. We further incorporated uncertainty in allelic dosage estimation by testing continuous genotype calls and comparing their performance to discrete genotypes in GWAS and genomic prediction. We tested the genotype‐calling methods using data from two autotetraploid species, Miscanthus sacchariflorus and Vaccinium corymbosum , and performed GWAS and genomic prediction. In the empirical study, the tested Bayesian genotype‐calling algorithms differed in their downstream effects on GWAS and genomic prediction, with some showing advantages over others. Through subsequent simulation studies, we observed that at low read depth, polyRAD was advantageous in its effect on GWAS power and limit of false positives. Additionally, we found that continuous genotypes increased the accuracy of genomic prediction, by reducing genotyping error, particularly at low sequencing depth. Our results indicate that by using the Bayesian algorithm implemented in polyRAD and continuous genotypes, we can accurately and cost‐efficiently implement GWAS and genomic prediction in polyploid crops.

59 BASIC BIOLOGICAL SCIENCES↗

EpIC: novel Monte Carlo generator for exclusive processes

Abstract We present the EpIC Monte Carlo event generator for exclusive processes based on generalised parton distributions. EpIC utilises the PARTONS framework, which provides a flexible software architecture and a variety of modelling options for the partonic description of the nucleon. The generator offers a comprehensive set of features, including simulation of a variety of exclusive processes and radiative corrections. It may be used both in the analysis of experimental data, as well as for impact studies, especially for the future electron-ion colliders.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SALSA_python (SALSython) v1

SALSA_python (Semi-Analytical Leakage Solutions for Aquifers) is a software that computed semi-analytical solutions for hydraulic head and brine leakage in multilayered aquifer–aquitard systems with geologic pressure forcing. It can simulate brine leakage into aquifers in a multi-aquifer-aquitard system with multiple injection and leaky wells. This situation is encountered in underground CO2 storage wherein brine leakage from pressurized reservoirs into aquifers is of concern. SALSA_python calls the original SALSA[1] subroutines in python by using the salsa2.so library. This enables the incorporation and coupling of SALSA computations into existing python-based codes and tools. SALSA_python is available for Linux and Mac operating systems. [1] Cihan, A., Oldenburg, C. M., & Birkholzer, J. T. (2022). Leakage from coexisting geologic forcing and injection-induced pressurization: A semi-analytical solution for multilayered aquifers with multiple wells. Water Resources Research, 58, e2022WR032343.

Bhuvankar, Pramod↗

PyTrac

SAND2025-00635O PyTrac is a software tool that analyzes and visualizes PTRAC event files generated by MCNP 6.3. It converts these files into a graph network that makes it easier to interpret individual histories. The software includes command line tools for viewing the graph data structure in both 2D and 3D formats. PyTrac also integrates with MCNP to run simulations and manage data files. This provides a streamlined approach to analyzing and understanding the complex data generated by MCNP simulations. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Nowack, Aaron [Sandia National Lab. (SNL-CA), Live↗

RadSim: Particle Transport Wrapper

RadSim is being developed to provide the capability to simulate radiation source emissions, interpolate results from radiation transport tools into a common format to prepare incident flux, and model radiation detector response. This software package includes wrapper API code which is utilized in the development of the second (transport) task of the RadSim project. This software package only contains tools to interface RadSim with radiation transport tools (GEANT4 and MCNP) and does not include any part of the transport source code itself. The users will need prior access to the transport tools (GEANT4 and MCNP), and can use this software package to interface with the transport tool of their choice. This software package takes the geometry file for a radiation transport problem and converts it into an input deck for the transport tools (GEANT4 and MCNP). Additionally, it also contains filters that convert the output of the transport tools to a common flux format.

Cheung, Hoi Sing↗

FY20 SAM Code Developments and Validations for Transient Safety Analysis of Advanced non-LWRs

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report summarizes major progress in SAM code development, capability enhancements, demonstration, and validation to support transient safety analysis of advanced non-LWRs. Rapid developments continued in fiscal year 2020 (FY20) to support various needs of the advanced reactor community, especially the NRC and industry on the licensing safety analysis of advanced reactor designs. Significant code changes were made to provide various capability enhancements, bug fixes, and user friendliness improvements. Major code updates are summarized in Section 1, while four important enhancements are detailed in Sections 2-5, including a multi-dimension flow model; reactivity feedback and decay heat models; control and trip system modeling, and additional fluid and solid thermophysical property models. Code validation activities in FY20 include using test data from the Fast Flux Test Facility (FFTF), the High Temperature Test Facility (HTTF), and several separate effects test facilities for pebble-bed modeling.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SAM Co-Development to Support Fluoride-salt-cooled High-temperature Reactor Design and Licensing (CRADA 2018-18177 Final Report)

This project aims to raise the SAM code's technical and commercial maturity level to enable the Kairos Power ("Kairos") to use SAM to support its KP-FHR design analysis and licensing application. Argonne National Laboratory ("Argonne") has actively developed and maintained SAM, a modern system-level analysis tool for advanced nonlight water reactors safety analysis. Kairos is currently actively pursuing development of an FHR design and associated technology, and consequently requires a pedigreed safety analysis tool. The purpose of this project is to increase the maturity of the SAM code for the modeling and simulation of the KP-FHR design, thus enabling its use in safety analyses that support licensing application. Argonne will primarily be responsible for software design, development, and testing; while Kairos will be responsible for software requirements, assessment of software capabilities, needs, gaps, and priorities, and development of proprietary models. The research and development activities for the joint SAM development project include: a series of identification and prioritization studies on design characteristics, event sequences, relevant phenomena, and software capabilities; SAM capability enhancements for specific KP-FHR systems and components; performing code verification and validations; integrating uncertainty quantification (UQ), model calibration, and sensitivity analysis (SA) techniques in safety analyses; and raising the software quality rigor level for commercial-grade applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Investigating Wireless Quantum Key Distribution for Advanced Reactor Communications

Remote operation of small modular reactor (SMR) facilities is an appealing prospect for streamlined operation costs, safety concerns, and user convenience. The ability to guarantee security of communication channels between offsite users and nuclear reactor facilities is critical to enabling remote operations, given the sensitive nature of reactor state data. This report proposes a configuration implementing quantum key distribution (QKD) and advanced encryption standard (AES) protocols to establish secure reactor data feeds. The model outlined, which utilizes the Argonne-developed SeQUeNCe software package and custom MATLAB code, determines free-space channel losses for microwave-band communications in a variety of weather conditions and simulates QKD via ground-satellite links. This report demonstrates the feasibility of repeatable, real-time key generation and distribution for this configuration towards enabling secure wireless reactor communications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Xyce™ XDM Netlist Translator User Guide (V.2.7)

The Xyce XDM Netlist Translator is a software solution developed by Sandia National Laboratories for translating SPICE netlists into a format readable by Xyce, Sandia’s internally developed SPICE-compatible simulation tool.

97 MATHEMATICS AND COMPUTING↗

Modeling and simulation of multiphase flows

This presentation provides an overview of the National Energy Technology Laboratory’s (NETL) multiphase computational fluid dynamics codes. The highly successful Multiphase Flows with Interphase eXchanges (MFIX) suite has been used to model a wide range of applications including post-combustion carbon capture, bioreactor optimization, and bio-FCC regeneration. MFIX-Exa, a state-of-the-art CFD code, developed under DOE’s Exascale Computing Project, is built on the AMReX software framework (https://amrex-codes.github.io/) and is designed to leverage modern accelerator-based compute architectures. This presentation further reviews the underlying physical models of both MFIX and MFIX-Exa and contrasts their similarities and differences. Examples of past and present CFD simulations will illustrate how scientific computing at NETL is being used not only for scientific exploration but also for design, optimization and scale-up of multiphase flow devices.

Musser, Jordan [NETL]↗

Analysis of Space-Conditioning Loads in Commercial Buildings

Space conditioning end-uses, which include heating, cooling, and ventilation, represent a significant fraction of commercial building energy use, with a wide variety of heating and cooling technology options available in the market. In the interest of improving the overall efficiency of heating, ventilation and air-conditioning (HVAC) technologies, governments, utilities and private sector entities have implemented a variety of market transformation policies that aim to influence consumer purchase decisions. To evaluate the costs and benefits of such programs, analysts typically postulate a hypothetical default equipment choice, and compare it to one that provides comparable service with lower energy and/or power use. The corresponding reduced operating cost provides a benefit that offsets the potential higher cost of improved efficiency. Typically, life-cycle cost or cash-flow analyses are used to quantify the net economic benefit. These analyses require the capability to assess how a given equipment design would perform across a broad range of characteristics, both of the building and of the local weather. While these assessments can be performed using customized building simulations, it is generally not practical to develop and validate detailed building simulation code to cover all the potential variations of equipment design and installation. An alternative, and somewhat simpler, approach is to solely use detailed building simulations to generate time series of heating and cooling loads in commercial buildings. These loads can then be used as input to more detailed, stand-alone engineering models that simulate HVAC system performance under different equipment designs. This approach was used to evaluate a range of high-efficiency commercial packaged air conditioner design options for the Department of Energy’s Appliance and Equipment Standards Program (DOE-EERE 2015). While there may be some loss of precision relative to full simulation, the accuracy of this approach is sufficient for practical applications of cost-benefit analysis. This report describes the development of a database of commercial building heating and cooling loads, generated using the EnergyPlus software package, a whole building energy use model supported by the Department of Energy (DOE-EERE 2020a). EnergyPlus takes as input a set of configuration files that describe the building itself (size, zoning, envelope characteristics, etc.) and the various systems within it (HVAC, lighting, water heating, etc.). This analysis uses a publicly available collection of commercial reference buildings (CRB), comprised of sixteen building types and three vintages (DOE-EERE 2020b; Deru et al 2011). Each building is simulated in eighteen different locations, covering a wide range of climatic conditions. The prototype building description files assign the type of HVAC equipment used, and capacities across climate zones.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

In the Standard Model (SM) of nuclear and particle physics, parity violation is incorporated through the representation of the weak interaction as a chiral gauge interaction. Only the left-handed components of particles and right-handed components of antiparticles participate in weak interactions in the Standard Model. This implies that parity is asymmetric for the weak interaction. Parity violating electron scattering (PVES) experiments are designed to probe the physics parameters related to the SM, with the possibility to discover physics beyond the SM (BSM) by measuring the parity violating asymmetry ¿¿¿ of longitudinally polarized electrons scattered off unpolarized targets with high precision. This dissertation will be focused on two PVES experiments, the next 208Pb Lead Radius Experiment (PREX-II), and the Measurement of a Lepton-Lepton Electroweak Reaction (MOLLER) experiment, as well as in some small sections, the Calcium Radius Experiment (CREX) and P2 experiment which are also PVES experiments). PREX-II and CREX experiments, performed in Hall A at the Thomas Jefferson National Accelerator Facility (Jefferson Lab), measured ¿¿¿ in the elastic scattering of longitudinally polarized electrons from 208Pb and 48Ca targets to provide a precise model independent determination of the neutron skin thickness of 208Pb and 48Ca nuclei, respectively. The MOLLER experiment, proposed to start in 2027 and also to be performed in Hall A at Jefferson Lab, is to measure ¿¿¿ of longitudinally polarized electrons scattered off unpolarized electrons (Møller scattering) to determine the weak charge of electrons ¿¿¿ and the weak mixing angle ¿¿ with high precision. As for the P2 experiment, which will be performed at the upcoming MESA accelerator in Mainz Germany, it is to measure the weak charge of proton ¿¿¿ using ¿¿¿ in the elastic electron-proton scattering of polarized electrons off unpolarized protons. The final results from the PREX-II experiment are presented as ¿¿¿=550±16 (¿¿¿¿)±8 (¿¿¿¿) parts-per-billion (ppb). Combining the PREX-I and PREX-II results, the neutron skin thickness from PREX experiments is determined as ¿¿-¿¿=0.283±0.071 ¿¿ in 208Pb. This thesis lists the software and computational contribution of the author to these PVES experiments, including writing scripts and software to help with the PREX-II/CREX experiments, analyzing data to provide useful information and systematic uncertainty for the PREX-II experiment, modeling and simulations for the MOLLER, and providing an alternative design of an electronic equipment for the P2 experiment.

Chen, Yufan↗

Simulations, Modeling and Data Analysis of Parity Violating Electron Scattering Experiments

In the Standard Model (SM) of nuclear and particle physics, parity violation is incorporated through the representation of the weak interaction as a chiral gauge interaction. Only the left-handed components of particles and right-handed components of antiparticles participate in weak interactions in the Standard Model. This implies that parity is asymmetric for the weak interaction. Parity violating electron scattering (PVES) experiments are designed to probe the physics parameters related to the SM, with the possibility to discover physics beyond the SM (BSM) by measuring the parity violating asymmetry ¿¿¿ of longitudinally polarized electrons scattered off unpolarized targets with high precision. This dissertation will be focused on two PVES experiments, the next 208Pb Lead Radius Experiment (PREX-II), and the Measurement of a Lepton-Lepton Electroweak Reaction (MOLLER) experiment, as well as in some small sections, the Calcium Radius Experiment (CREX) and P2 experiment which are also PVES experiments). PREX-II and CREX experiments, performed in Hall A at the Thomas Jefferson National Accelerator Facility (Jefferson Lab), measured ¿¿¿ in the elastic scattering of longitudinally polarized electrons from 208Pb and 48Ca targets to provide a precise model independent determination of the neutron skin thickness of 208Pb and 48Ca nuclei, respectively. The MOLLER experiment, proposed to start in 2027 and also to be performed in Hall A at Jefferson Lab, is to measure ¿¿¿ of longitudinally polarized electrons scattered off unpolarized electrons (Møller scattering) to determine the weak charge of electrons ¿¿¿ and the weak mixing angle ¿¿ with high precision. As for the P2 experiment, which will be performed at the upcoming MESA accelerator in Mainz Germany, it is to measure the weak charge of proton ¿¿¿ using ¿¿¿ in the elastic electron-proton scattering of polarized electrons off unpolarized protons. The final results from the PREX-II experiment are presented as ¿¿¿=550±16 (¿¿¿¿)±8 (¿¿¿¿) parts-per-billion (ppb). Combining the PREX-I and PREX-II results, the neutron skin thickness from PREX experiments is determined as ¿¿-¿¿=0.283±0.071 ¿¿ in 208Pb. This thesis lists the software and computational contribution of the author to these PVES experiments, including writing scripts and software to help with the PREX-II/CREX experiments, analyzing data to provide useful information and systematic uncertainty for the PREX-II experiment, modeling and simulations for the MOLLER, and providing an alternative design of an electronic equipment for the P2 experiment.

Chen, Yufan↗

Industry Level Integrated Fire Modeling Using Fire Risk Investigation in 3D (FRI3D)

The software Fire Risk Investigation in 3D (FRI3D) has been developed over the last 2 years to integrate 3D spatial modeling with existing fire probabilistic risk assessment (PRA) models and fire simulation codes. The goal of this research and development is to automate many of the fire analysis manual tasks to reduce industry efforts in the initial fire modeling and operational costs for the model maintenance and evaluations required during normal plant operations. The tasks for Fiscal Year (FY) 2021 include first testing the FRI3D modeling capabilities by importing an industry fire model into FRI3D and making a 3D model of a complex/high-risk significant area. (For this work, the switchgear room was chosen.) Then, the second task of FY 2021 is to develop a dynamic fire PRA process that can help optimize traditional fire PRA models. The switchgear room model will be used for the dynamic fire PRA work. This report describes the work and insights learned when using FRI3D software to model both a Nuclear Regulatory Report (NUREG) example models and a full industry switchgear room.

97 MATHEMATICS AND COMPUTING↗

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Simulating Continuum-based Redshift Measurement in the Roman’s High Latitude Spectroscopic Survey

We investigate the capability of the Nancy Grace Roman Space Telescope’s (Roman) Wide-Field Instrument G150 slitless grism to detect red, quiescent galaxies based on the current reference survey. We simulate dispersed images for Roman reference High-Latitude Spectroscopic Survey (HLSS) and analyze two-dimensional spectroscopic data using the grism Redshift and Line Analysis (Grizli) software. This study focus on assessing Roman grism’s capability for continuum-level redshift measurement for a redshift range of 0.5 ≤ z ≤ 2.5. The redshift recovery is assessed by setting three requirements of: σ z = $\frac{|z–z_{true}|}{1+z}$ ≤ 0.01, signal-to-noise ratio≥ 5 and the presence of a single dominant peak in redshift likelihood function. We find that, for quiescent galaxies, the reference HLSS can reach a redshift recovery completeness of ≥50% for F158 magnitude brighter than 20.2 mag. We also explore how different survey parameters, such as exposure time and the number of exposures, influence the accuracy and completeness of redshift recovery, providing insights that could optimize future survey strategies and enhance the scientific yield of the Roman in cosmological research.

Astronomical simulations↗

SAM Plug-in Development (Phase I Final Report)

The DOE Office of Nuclear Energy (NE) has created an extensive set of advanced modeling and simulation tools for nuclear engineering analysis. The advanced capabilities of these newer analysis codes require more in-depth training, skills, and knowledge in order to effectively utilize them for the design, analysis, and licensing of advanced nuclear systems and experiments. A high learning curve for inexperienced users may deter organizations from incorporating these tools into their internal processes. This project involved development of a plug-in to the Symbolic Nuclear Analysis Package (SNAP) for the System Analysis Module (SAM) tool. SAM is an advanced system analysis tool for reactor transient analyses being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage modern advanced software environments and numerical methods. SNAP provides a highly flexible framework for creating, modifying and documenting input for engineering analysis codes such as SAM as well as extensive functionality for submitting, monitoring, and interacting with the codes through an intuitive graphical user interface (GUI). The common user interface provided by SNAP minimizes the learning curve for engineers starting with a new analysis code and provides an intuitive framework for transitioning between different analysis codes. SNAP provides a powerful but intuitive interface to facilitate access to advanced modeling and simulation tools for inexperienced users. Unlike many “form based” GUI’s, SNAP maps each engineering code’s component input to an internal database which manages all component input parameters along with component interconnections. This level of abstraction permits SNAP to support several advanced capabilities such as renodalization, model validation and consistency checks, embedded documentation, model notebook generation, data ownership and reviewer tracking, and variable assignment for inputs to name a few. SNAP includes a built-in Python interpreter and is interfaced to several commercial and open source packages including CPython, MATLAB/OCTAVE, Microsoft Office, Open Office, and SANDIA’s DAKOTA package which provides Uncertainty Quantification analysis through the SNAP plug-ins. Phase I of this project involved development a fully functional basic SAM plug-in to SNAP. This plug-in provides the ability to import existing models, graphically construct, edit and submit models using SNAP’s extensive functionality.

99 GENERAL AND MISCELLANEOUS↗

Understanding Complex Magnetic Spin Textures with Simulation-Assisted Lorentz Transmission Electron Microscopy

There is an increased interest in topologically nontrivial magnetic spin textures such as skyrmions and chiral domain-wall solitons, both from a point of fundamental physics understanding as well as potential technological interest in low-power memory applications. In order to control their behavior, it is necessary to understand their complex spin texture at the nanoscale. Lorentz transmission electron microscopy (LTEM) is a suitable technique for studying these systems due to its high spatial resolution and capability to simultaneously characterize magnetic texture and microstructure. In this work, we present the application of PyLorentz, an open-source software suite that we have developed, for quantitative image analysis of Neel-type skyrmions in thin-film heterostructures. PyLorentz enhances LTEM capabilities by enabling reconstruction of magnetic induction maps from experimental images, as well as simulating LTEM images using micromagnetic simulation data. We demonstrate this for simulated Neel skyrmions as well as experimental data from [Pt/Co/W] multilayer heterostructures. Finally, we also show how simulation-assisted LTEM analysis is crucial for understanding these complex magnetic spin textures, in which the reconstructed magnetic induction map (seen in the LTEM images) differs significantly from the magnetization configuration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗