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Test Driven Development of Scientific Models

Test-Driven Development (TDD), a software development process that promises many advantages for developer productivity and software reliability, has become widely accepted among professional software engineers. As the name suggests, TDD practitioners alternate between writing short automated tests and producing code that passes those tests. Although this overly simplified description will undoubtedly sound prohibitively burdensome to many uninitiated developers, the advent of powerful unit-testing frameworks greatly reduces the effort required to produce and routinely execute suites of tests. By testimony, many developers find TDD to be addicting after only a few days of exposure, and find it unthinkable to return to previous practices.After a brief overview of the TDD process and my experience in applying the methodology for development activities at Goddard, I will delve more deeply into some of the challenges that are posed by numerical and scientific software as well as tools and implementation approaches that should address those challenges.

Overview of TDD Process↗

Aeroelastic Simulation of Transonic Truss-Braced Wing Aircraft for Flight Dynamic Stability Analysis

This paper presents aeroelastic simulation of the Mach 0.8 Transonic Truss-Braced Wing (TTBW) aeroelastic model using CFD solver FUN3D for the flight dynamic and control stability analysis. A jig twist optimization is performed to obtain a flight optimized jig twist for the flexible Mach 0.8 TTBW model. The developed aeroelastic model steady-state stability derivatives with respect to the angle of attack, angle of sideslip, and airspeed are calculated with perturbations in the angle of attack, angle of sideslip, and Mach number, respectively. A series of unsteady simulations is conducted for the developed aeroelastic model in pitch oscillation at various reduced frequencies. The dynamic stability derivatives are estimated using a frequency domain estimation method. The control derivatives of the elevator, rudder, and ailerons of the developed aeroelastic model are estimated for control stability analysis.

TTBW↗

Integrated Risk-Informed Condition Based Maintenance Capability and Automated Platform: Technical Report 1

Due to continuing global energy market trends, driven heavily by the abundant preserves of natural gas, there is an immediate need to reduce costs associated with operation and maintenance (O&M) for the current domestic nuclear power industry and for future reactor developments. This is to ensure that nuclear power generation remains an economically competitive and viable option in the energy market. O&M costs include labor-intensive preventive maintenance (PM) programs, which involve manually-performed inspection, calibration, testing, and maintenance of plant assets at periodic frequency and time-based replacement of assets, irrespective of their condition. This has resulted in an expensive, labor-centric business model to achieve high capacity factors. Fortunately, there are technologies (advanced sensors, data analytics, and risk assessment methodologies) that can enable the transition from a labor-centric business model to a technology-centric business model. The technology-centric business model will result in a significant reduction of PM activities, laying the foundation for real-time condition assessment of plant assets, reducing overall labor and part costs. To enable this transition, PKMJ Technical Services LLC is partnering with the U.S. Department of Energy’s Idaho National Laboratory (operated by the Battelle Energy Alliance, LLC) and the Public Services Enterprise Group (PSEG) Nuclear, LLC in the Integrated Risk-Informed Condition-Based Maintenance Capability and Automated Platform Project. In this report, the configuration of a digital cloud platform using Microsoft Azure is discussed, data from the PSEG Salem Nuclear Generating Station Units 1 & 2 are imported into a digital cloud platform, and the data is used for an evaluation of several key areas: cost impact analysis, risk-informed model development, and preventive maintenance strategy optimization. First, the cost impact analysis reviews which plant assets are potential good candidates for condition-based monitoring. Next, INL utilized the data in their local environment to develop the risk-informed model; which provides estimates of failure rates and probability of failures of assets based upon their past performance. The developed model is performed on assets selected from the cost impact analysis. Lastly, engineers assess the preventive maintenance strategy for the selected assets at PSEG against maintenance strategies in the nuclear industry for similar assets to potentially identify acceptable justification for the extension of current maintenance frequencies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of response models for the Earth Radiation Budget Experiment (ERBE) sensors. Part 1: Dynamic models and computer simulations for the ERBE nonscanner, scanner and solar monitor sensors

Dynamic models and computer simulations were developed for the radiometric sensors utilized in the Earth Radiation Budget Experiment (ERBE). The models were developed to understand performance, improve measurement accuracy by updating model parameters and provide the constants needed for the count conversion algorithms. Model simulations were compared with the sensor's actual responses demonstrated in the ground and inflight calibrations. The models consider thermal and radiative exchange effects, surface specularity, spectral dependence of a filter, radiative interactions among an enclosure's nodes, partial specular and diffuse enclosure surface characteristics and steady-state and transient sensor responses. Relatively few sensor nodes were chosen for the models since there is an accuracy tradeoff between increasing the number of nodes and approximating parameters such as the sensor's size, material properties, geometry, and enclosure surface characteristics. Given that the temperature gradients within a node and between nodes are small enough, approximating with only a few nodes does not jeopardize the accuracy required to perform the parameter estimates and error analyses.

Halyo, Nesim↗

Using the NPSS Environment to Model an Altitude Test Facility

An altitude test facility was modeled using Numerical Propulsion System Simulation (NPSS). This altitude test facility model represents the most detailed facility model developed in the NPSS architecture. The current paper demonstrates the use of the NPSS system to define the required operating range of a component for the facility. A significant number of additional component models were easily developed to complete the model. Discussed in this paper are the additional components developed and what was done in the development of these components.

Lavelle, Thomas M.↗

Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor

The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumption was based only on outlet gas composition or inert residence time distribution measurements. The present work theoretically investigates the catalytic CO2 methanation as a test case on different catalyst geometries, a sphere, and a ring, inside a single Temkin reaction chamber under isothermal conditions. Axial gas-phase species profiles from detailed computational fluid dynamics (CFD) are compared with a CSTR and 1D plug-flow reactor (PFR) model using a sophisticated microkinetic model. In addition, a 1D chemical reactor network (CRN) model was developed, and model parameters were adjusted based on the CFD simulations. Whereas the ideal reactor models overpredict the axial product concentrations, the CRN model results agree well with the CFD simulations, especially under low to medium flow rates. This study shows that complex flow patterns greatly influence species fields inside the Temkin reactor. Although residence time measurements suggest CSTR-like behavior, the reactive flow cannot be described by either a CSTR or PFR model but with the developed CRN model.

Wehinger, Gregor D. (ORCID:0000000217743391)↗

NASA's New Approach for Evaluating Risk Reduction Due to Space Shuttle Upgrades

As part of NASA's intensive effort to incorporate quantitative risk assessment (QRA) tools in the Agency's decision-making process concerning Space Shuttle risk, NASA has developed a powerful risk assessment tool called the Quantitative Risk Assessment System (QRAS). The QRAS is a tool designed to estimate Space Shuttle risk and evaluate Space Shuttle upgrades. This paper presents an overview of the QRAS with focus on its application for evaluating the risk reduction due to proposed Space Shuttle upgrades. The application includes a case study from the Space Shuttle main engine (SSME). The QRAS overview section of the paper includes the QRAS development process, the technical approach to model development, the QRA quantification methods and techniques, and observations concerning the complex modeling involved in QRAS. The application section of the paper describes a practical case study using QRAS models for evaluating critical Space Shuttle Program upgrades, specifically a proposed SSME nozzle upgrade. This paper presents the method for evaluating the proposed upgrade by comparing the current nozzle (old design with well-established probabilistic models) to the channel wall nozzle (new design at the preliminary design level).

Safie, Fayssal M.↗

Analysis of methods

Information is one of an organization's most important assets. For this reason the development and maintenance of an integrated information system environment is one of the most important functions within a large organization. The Integrated Information Systems Evolution Environment (IISEE) project has as one of its primary goals a computerized solution to the difficulties involved in the development of integrated information systems. To develop such an environment a thorough understanding of the enterprise's information needs and requirements is of paramount importance. This document is the current release of the research performed by the Integrated Development Support Environment (IDSE) Research Team in support of the IISEE project. Research indicates that an integral part of any information system environment would be multiple modeling methods to support the management of the organization's information. Automated tool support for these methods is necessary to facilitate their use in an integrated environment. An integrated environment makes it necessary to maintain an integrated database which contains the different kinds of models developed under the various methodologies. In addition, to speed the process of development of models, a procedure or technique is needed to allow automatic translation from one methodology's representation to another while maintaining the integrity of both. The purpose for the analysis of the modeling methods included in this document is to examine these methods with the goal being to include them in an integrated development support environment. To accomplish this and to develop a method for allowing intra-methodology and inter-methodology model element reuse, a thorough understanding of multiple modeling methodologies is necessary. Currently the IDSE Research Team is investigating the family of Integrated Computer Aided Manufacturing (ICAM) DEFinition (IDEF) languages IDEF(0), IDEF(1), and IDEF(1x), as well as ENALIM, Entity Relationship, Data Flow Diagrams, and Structure Charts, for inclusion in an integrated development support environment.

Mayer, Richard J.↗

Measurement-based reliability/performability models

Measurement-based models based on real error-data collected on a multiprocessor system are described. Model development from the raw error-data to the estimation of cumulative reward is also described. A workload/reliability model is developed based on low-level error and resource usage data collected on an IBM 3081 system during its normal operation in order to evaluate the resource usage/error/recovery process in a large mainframe system. Thus, both normal and erroneous behavior of the system are modeled. The results provide an understanding of the different types of errors and recovery processes. The measured data show that the holding times in key operational and error states are not simple exponentials and that a semi-Markov process is necessary to model the system behavior. A sensitivity analysis is performed to investigate the significance of using a semi-Markov process, as opposed to a Markov process, to model the measured system.

Hsueh, Mei-Chen↗

From minimum-viable-products to full models: a step-wise development of diagnostic forward models in support of design, analysis and modelling on the ST40 tokamak

Like most magnetic confined fusion experiments, the ST40 tokamak started off with a small subset of diagnostics and gradually increased the diagnostic set to include more complex and comprehensive systems. To make the most of each operational phase, forward models of various diagnostics are used and developed to aid design, provide consistency-checks during commissioning, test analysis methods, and build workflows to constrain high-level parameters to inform interpretation, theory and modelling. For new models and new analysis workflows, minimum-viable-products are released early, and their complexity is increased in a step-wise manner, facilitating the support of all programme phases on multiple parallel applications, while enabling learning opportunities and feedback loops. In this contribution we review the philosophy, scope and architecture of the framework under development. We discuss the details of some forward models, with examples on how they are used to aid diagnostic design, to investigate analysis methodologies through synthetic data, and how they are embedded in experimental analysis workflows. We compare previously published experimental results with new, more advanced analysis workflows employing more recent, detailed models and new diagnostic data, providing confirmation of the published material from the 2021–22 experimental campaign.

integrated data analysis↗

A novel Lagrangian approach for the stable numerical simulation of fault and fracture mechanics

The simulation of the mechanics of geological faults and fractures is of paramount importance in several applications, such as ensuring the safety of the underground storage of wastes and hydrocarbons or predicting the possible seismicity triggered by the production and injection of subsurface fluids. However, the stable numerical modeling of ground ruptures is still an open issue. The present work introduces a novel formulation based on the use of the Lagrange multipliers to prescribe the constraints on the contact surfaces. The variational formulation is modified in order to take into account the frictional work along the activated fault portion according to the principle of maximum plastic dissipation. The numerical model, developed in the framework of the Finite Element method, provides stable solutions with a fast convergence of the non-linear problem. The stabilizing properties of the proposed model are emphasized with the aid of a realistic numerical example dealing with the generation of ground fractures due to groundwater withdrawal in arid regions. - Highlights: • A numerical model is developed for the simulation of fault and fracture mechanics. • The model is implemented in the framework of the Finite Element method and with the aid of Lagrange multipliers. • The proposed formulation introduces a new contribution due to the frictional work on the portion of activated fault. • The resulting algorithm is highly non-linear as the portion of activated fault is itself unknown. • The numerical solution is validated against analytical results and proves to be stable also in realistic applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗

A Generic and Multifunctional Electromagnetic Transient Model for Grid-Following Inverters

This article presents a generic and multi-functional electromagnetic transient (EMT) dynamic model of grid following (GFL) inverter-based resource (IBR) using the PSCAD software platform. The features of the developed model includes the flexibility in selecting various types and combinations of DC sources covering PV modules, battery modules, ideal DC source module, as well as flexibility in selecting either switched or averaged model of inverter. This model also covers exhaustive lists of controller logic covering open-loop/closed-loop PQ dispatch control, DC voltage and AC terminal voltage control along with the conventional current control designed in dq-domain, ate- domain and positive-negative sequence domain. Moreover, this model is equipped with the flexibility in selecting various types of current limiting schemes that includes saturation-based as well as latching-based current limiter, anti-windup protection. Moreover, the EMT model is agnostic to the MVA rating and is suitable for interfacing transmission systems by being complaint with the IEEE Std. 2800. The generality in the power circuits and the multi-functional options in operation and control of the developed EMT model makes it suitable for both academia and industry to study various power system aspects not limited to but such as fault behavior of GFL IBR and impacts on protection system, transient stability of a system interfaced with large number of GFL IBRs etc.

14 SOLAR ENERGY↗

From where they look to what they think: Determining controller cognitive strategies from oculometer scanning data

The behavior and cognition of air traffic controllers from oculometer scanning data already obtained for another purpose was studied. There was very little work done to develop models of air traffic controllers, much of what was done was done at Langley. One aim of developing such models is to use them as the basis of decision-support or expert-system tools to assist controllers in their tasks. Such tools are more likely to be effective if they incorporate the strategies that controllers actually use, rather than steering them in what might be felt to be unnatural directions.

Cushing, Steven↗

Prediction of XV-15 tilt rotor discrete frequency aeroacoustic noise with WOPWOP

The results, methodology, and conclusions of noise prediction calculations carried out to study several possible discrete frequency harmonic noise mechanisms of the XV-15 Tilt Rotor Aircraft in hover and helicopter mode forward flight are presented. The mechanisms studied were thickness and loading noise. In particular, the loading noise caused by flow separation and the fountain/ground plane effect were predicted with calculations made using WOPWOP, a noise prediction program developed by NASA Langley. The methodology was to model the geometry and aerodynamics of the XV-15 rotor blades in hover and steady level flight and then create corresponding FORTRAN subroutines which were used an input for WOPWOP. The models are described and the simplifying assumptions made in creating them are evaluated, and the results of the computations are presented. The computations lead to the following conclusions: The fountain/ground plane effect is an important source of aerodynamic noise for the XV-15 in hover. Unsteady flow separation from the airfoil passing through the fountain at high angles of attack significantly affects the predicted sound spectra and may be an important noise mechanism for the XV-15 in hover mode. The various models developed did not predict the sound spectra in helicopter forward flight. The experimental spectra indicate the presence of blade vortex interactions which were not modeled in these calculations. A need for further study and development of more accurate aerodynamic models, including unsteady stall in hover and blade vortex interactions in forward flight.

Coffen, Charles D.↗

NEAMS Problem Draft (FY2020 Assessment)

This report documents the physical configuration required to model the assessment problem posed by the Reactor Physics focus area within the Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. This model is based on the Empire model developed by staff at Los Alamos National Laboratory under the MEITNER (Modeling-Enhanced Innovations Trailblazing Nuclear Energy Reinvigoration) program. The reference report does not provide dimensions for development of computational models; those data are provided elsewhere in published. Thus, this report has been prepared to provide a single reference that can be used to create consistent models by assessment participants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

LOGOS

LOGOS is a software package which contains a set of discrete optimization models that can be employed for capital budgeting optimization problems. More specifically, provided a set of items (characterized by cost and reward values) and constraints, these models select the best combination of items which maximizes overall reward and satisfies the provided constraints. The developed models are based on different versions of the knapsack optimization algorithms. Two main classes of optimization models have been initially developed: deterministic and stochastic. Stochastic optimization models evolve deterministic models by explicitly considering data uncertainties (associated to constraints or item cost and reward). These models can be employed as stand-alone models or interfaced with the INL developed RAVEN code to propagate data uncertainties and analyze the generated data (i.e., sensitivity analysis).

Wang, Congjian↗