Uncertainty Quantification and Global Sensitivity Analysis Methods for Monte Carlo Radiation Transport Solvers
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Paper led by Kapil Khanal (summer intern) to be presented at the UMERC+METS conference. This paper shows the ability to differentiate our BEM code.
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Paper submission for review for ASME IMECE 2025 conference.
Heat recovery in large building central plants saves energy but traditionally requires simultaneous heating and cooling. The Time-Independent Energy Recovery (TIER) plant shifts this paradigm by integrating thermal energy storage (TES) to enable heat recovery regardless of concurrent demand, offering a highly efficient, space-saving solution to achieve California’s energy goals. However, its integration of heat recovery chillers, cooling-only chillers, cooling towers, and trim air-source heat pumps (ASHPs) creates growing control and sizing complexity. To overcome this, this study employs high-fidelity Modelica dynamic simulation to validate TIER control sequences and optimize equipment sizing. We translated the written Sequences of Operation into executable Control Description Language (CDL) to test logic against sub-hourly loads. This verification workflow successfully identified and resolved critical vulnerabilities, such as thermal storage freezing and equipment short-cycling, in a virtual environment prior to physical deployment. Then, the study analyzes TIER plant performance across three simulated building types in three locations, and a real building load profile, ensuring variety in heating and cooling loads, and simultaneity factors and explores sizing rules for the TES and ASHP capacity. The analysis shows that the TIER plant operates equipment efficiently leading to a plant SCOP of around 7.5 across all scenarios, higher than a traditional ASHP plant, and a viable pathway to de-risk complex system design and control through simulation to identify optimal designs that maximize energy efficiency, minimize operational costs, and ensure robust operation in varied environmental conditions, thereby facilitating the broader adoption of such a solution for large buildings.
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Abundance of uranium, thorium, and plutonium isotopes in Apollo 12 soil and breccia samples
The Flow Battery Cost and Commercialization Tool (FlowBaCC) is a python-based framework used to project the costs and commercialization timelines for redox flow batteries. FlowBaCC combines learning curves for component costs and performance with adoption curves for market diffusion to project future system costs. The tool uses the bottom-up, spreadsheet-based Battery Performance and Cost Model for Flow Batteries (BatPaC-Flow) as the engine to translate learning curve inputs into full system costs. FlowBaCC provides capital costs and levelized costs of energy storage. The tool enables scenario analysis, sensitivity analysis, and uncertainty quantification (via grid and Monte Carlo methods).
Abstract. Organic matter (OM) composition plays a central role in microbial respiration of dissolved organic matter and subsequent biogeochemical reactions. Here, a direct connection of organic matter chemistry and thermodynamics to reactive transport simulators has been achieved through the newly developed Lambda-PFLOTRAN workflow tool that succinctly incorporates carbon chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate organic matter degradation and the resulting biogeochemistry. Lambda-PFLOTRAN is a Python-based workflow, executed through a Jupyter notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow and transport code PFLOTRAN. The workflow consists of the following five steps: configuration, thermodynamic (lambda) analysis, sensitivity analysis, parameter estimation, and simulation output and visualization. Two test cases are provided to demonstrate the functionality of the Lambda-PFLOTRAN workflow. The first test case uses laboratory incubation data of temporal oxygen depletion to fit lambda parameters (i.e., maximum utilization rate and microbial carrying capacity). A slightly more complex second test case fits multiple lambda formulation and soil organic matter release parameters to temporal greenhouse gas generation measured during a soil incubation. Overall, the Lambda-PFLOTRAN workflow facilitates upscaling by using molecular-scale characterization to inform biogeochemical processes occurring at larger scales.
PARS processors and their use, flutter analysis, sensitivity analysis for stresses, and resizing are presented. Design variable definition and interface with finite element model, static constraints and their derivatives, flutter derivatives, and optimization are discussed.
An improved approach is presented for conducting complete and defensible radiological site-specific performance assessments (PAs) to support radioactive waste disposal decisions. The basic tenets of PA were initiated some thirty years ago, focusing on geologic disposals and evaluating compliance with regulations. Some of these regulations were inherently probabilistic (i.e., addressing uncertainty in a quantitative fashion), such as the containment requirements of the U.S. Environmental Protection Agency's (EPA's) 40 CFR 191, Environmental Radiation Protection Standards for Management and Disposal of Spent Nuclear Fuel, High-Level and Transuranic Radioactive Wastes, Chap. 191.13 [1]. Methods of analysis were developed to meet those requirements, but at their core early PAs used 'conservative' parameter values and modeling approaches. This limited the utility of such PAs to compliance evaluation, and did little to inform decisions about optimizing disposal, closure and long-term monitoring and maintenance, or, in general, maintaining doses 'as low as reasonably achievable' (ALARA). This basic approach to PA development in the United States was employed essentially unchanged through the end of the 20. century, principally by the U.S. Department of Energy (DOE). Performance assessments developed in support of private radioactive waste disposal operations, regulated by the U.S. Nuclear Regulatory Commission (NRC) and its agreement states, were typically not as sophisticated. Discussion of new approaches to PA is timely, since at the time of this writing, the DOE is in the midst of revising its Order 435.1, Radioactive Waste Management [2], and the NRC is revising 10 CFR 61, Licensing Requirements for Land Disposal of Radioactive Waste [3]. Over the previous decade, theoretical developments and improved computational technology have provided the foundation for integrating decision analysis (DA) concepts and objective-focused thinking, plus a Bayesian approach to probabilistic modeling and risk analysis, to guide improvements in PA. This decision-making approach, [4, 5, 6] provides a transparent formal framework for using a value- or objective-focused approach to decision-making. DA, as an analytical means to implement structured decision making, provides a context for both understanding how uncertainty affects decisions and for targeting uncertainty reduction. The proposed DA approach improves defensibility and transparency of decision-making. The DA approach is fully consistent with the need to perform realistic modeling (rather than conservative modeling), including evaluation of site-specific factors. Instead of using generic stylized scenarios for radionuclide fate and transport and for human exposures to radionuclides, site-specific scenarios better represent the advantages and disadvantages of alternative disposal sites or engineered designs, thus clarifying their differences as well as providing a sound basis for evaluation of site performance. The full DA approach to PA is described, from explicitly incorporating societal values through stakeholder involvement to model building. Model building involves scoping by considering features, events, processes, and exposure scenarios (FEPSs), development of a conceptual site model (CSM), translation into numerical models and subsequent computation, and model evaluation. These are implemented in a cycle of uncertainty analysis, sensitivity analysis and value of information analysis so that uncertainty can be reduced until sufficient confidence is gained in the decisions to be made. This includes the traditional focus on hydrogeological processes, but also places emphasis on other FEPSs such as biotically-induced transport and human exposure phenomena. The significance of human exposure scenarios is emphasized by modifying the traditional acronym 'FEPs' to include them, hence 'FEPSs'. The radioactive waste community is also recognizing that disposal sites are to be considered a national (or even global) resource. As such, there is a pressing need to optimize their utility within the constraints of protecting human health and the environment. Failing to do so will result in the need for additional sites or options for storing radioactive waste temporarily, assuming a continued need for radioactive waste disposal. Optimization should be performed using DA, including economic analysis, invoked if necessary through the ALARA process. The economic analysis must recognize the cost of implementation (disposal design, closure, maintenance, etc.), and intra- and inter-generational equity in order to ensure that the best possible radioactive waste management decisions are made for the protection of both current and future generations. In most cases this requires consideration of population or collective risk. (authors)
Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.
A multidisciplinary sensitivity analysis technique that has been shown to be independent of step-size selection is examined further. The accuracy of this step-size independent technique, which uses complex variables for determining sensitivity derivatives, has been previously established. The primary focus of this work is to validate the aero-structural analysis procedure currently being used. This validation consists of comparing computed and experimental data obtained for an Aeroelastic Research Wing (ARW-2). Since the aero-structural analysis procedure has the complex variable modifications already included into the software, sensitivity derivatives can automatically be computed. Other than for design purposes, sensitivity derivatives can be used for predicting the solution at nearby conditions. The use of sensitivity derivatives for predicting the aero-structural characteristics of this configuration is demonstrated.
A FORTRAN 4 digital computer program is presented for the initial postbuckling and imperfection sensitivity analysis of bifurcation buckling modes for ring-stiffened orthotropic multilayered shells of revolution. The boundary value problem for the second-order contribution to the buckled state was solved by the forward integration technique using the Runge-Kutta method. The effects of nonlinear prebuckling states and live pressure loadings are included.
Ethanol to middle distillates (ETMD) is a promising pathway to produce sustainable liquid fuels to decarbonize the hard-to-electrify transportation sectors due to (1) the abundant sugar/starch and lignocellulosic biomass, (2) the existing deployment scale of fuel ethanol production (similar to 29 billion gallons per year globally), and (3) emerging opportunities in C2+ alcohol synthesis from CO2. Here we report a conceptual market-responsive biorefinery centered around a new ETMD pathway based on one-step ethanol to butene-rich olefins (ETO) over a Cu-Zn-Y/Beta catalyst. Specifically, this ethanol conversion pathway comprises one-step ETO, oligomerization, and hydrotreating. This ETO is distinct from that in the conventional ethanol-to-jet process which is based on two-step ethanol to ethylene and ethylene oligomerization to butenes. Butene-rich olefins can be shifted to butadiene-rich products by simply changing the reaction atmosphere from hydrogen to inert gas over the same ETO catalyst. Leveraging the experimental results, baseline techno-economic analysis (TEA) and sensitivity analysis indicate that the ethanol conversion cost is $0.60 per gallon gasoline equivalent (GGE), with opportunities for further cost reduction via improving the liquid hydrocarbon yield and space velocities, and process optimization on balancing dewatering of ethanol feed prior to the ETO step. The minimum fuel selling price (MFSP) of liquid hydrocarbons derived from corn starch ethanol with butadiene as coproduct is $1.64 per GGE, in the range that is cost competitive with petroleum kerosene-type jet fuel. Projected MFSP for cellulosic ethanol (corn stover) derived hydrocarbons is below $3.00 per GGE and co-production of butadiene further reduces the MFSP to $1.70 per GGE. The Well-to-Wake life-cycle analysis indicates that 85% greenhouse gas emission reduction can be achieved when using corn stover compared to petroleum reference and the associated carbon credits will provide significant economic incentives to favor the cellulosic ethanol-derived hydrocarbon fuels. This study demonstrates a low-cost pathway to middle distillate fuels leveraging existing ethanol infrastructure, where catalysis innovation drives the reduction of process complexity and flexible coproduction of a value-added chemical product.
The discipline of computational fluid dynamics (CFD) is at a crossroad. Most of the significant advances related to computational methods have taken place. The emphasis is now shifting from methods to results. Significant efforts are made in applying CFD to solve design problems. The value of CFD results in design depends on the credibility of computed results for the intended use. The process of establishing credibility requires a standard so that there is a consistency and uniformity in this process and in the interpretation of its outcome. The key element for establishing the credibility is the quantification of uncertainty. This paper presents salient features of a proposed standard and a procedure for determining the uncertainty. A customer of CFD products - computer codes and computed results - expects the following: A computer code in terms of its logic, numerics, and fluid dynamics and the results generated by this code are in compliance with specified requirements. This expectation is fulfilling by verification and validation of these requirements. The verification process assesses whether the problem is solved correctly and the validation process determines whether the right problem is solved. Standards for these processes are recommended. There is always some uncertainty, even if one uses validated models and verified computed results. The value of this uncertainty is important in the design process. This value is obtained by conducting a sensitivity-uncertainty analysis. Sensitivity analysis is generally defined as the procedure for determining the sensitivities of output parameters to input parameters. This analysis is a necessary step in the uncertainty analysis, and the results of this analysis highlight which computed quantities and integrated quantities in computations need to be determined accurately and which quantities do not require such attention. Uncertainty analysis is generally defined as the analysis of the effect of the uncertainties involved in all stages of a process on the final responses. There are two approaches for conducting the uncertainty analysis: experimental and computational. These analyses and approaches are briefly described.
Randomly generated black-box testing is an established yet controversial method of estimating software reliability. Unfortunately, as software applications have required higher reliabilities, practical difficulties with black-box testing have become increasingly problematic. These practical problems are particularly acute in life-critical avionics software, where requirements of 10 exp -7 failures per hour of system reliability can translate into a probability of failure (POF) of perhaps 10 exp -9 or less for each individual execution of the software. This paper describes the application of one type of testability analysis called 'sensitivity analysis' to B-737 avionics software; one application of sensitivity analysis is to quantify whether software testing is capable of detecting faults in a particular program and thus whether we can be confident that a tested program is not hiding faults. We so 80 by finding the testabilities of the individual statements of the program, and then use those statement testabilities to find the testabilities of the functions and modules. For the B-737 system we analyzed, we were able to isolate those functions that are more prone to hide errors during system/reliability testing.
Comparison and quantification of different uncertainties of future climate change involved in the modeling of a hydrological system are highly important for both hydrological modelers and policy-makers. However, few studies have accurately estimated the relative importance of different sources of uncertainty at different spatiotemporal scales. Here, a hierarchical sensitivity analysis framework (HSAF) incorporated with a variance-based global sensitivity analysis is developed to quantify the spatiotemporal contributions of different uncertainties in hydrological impacts of climate change in two different climatic (humid and semiarid) basins in China. The uncertainty sources include three emission scenarios (ESs), 20 global climate models (GCs), three hydrological models (HMs), and the associated sensitive hydrological parameters (PAs) screened and sampled by the Morris and Latin hypercube sampling methods, respectively. Further, the results indicate that the overall trend of uncertainty is PA > HM > GC > ES, but their uncertainties have discrepancies in projections of different hydrological variables. The HM uncertainty in annual and monthly discharge projections is generally larger than the PA uncertainty in the humid basin than semiarid basin. The PA has greater uncertainty in extreme hydrological event (annual peak discharge) projections than in annual discharge projections for both basins (particularly for the humid basin), but contributes larger uncertainty to annual and monthly discharge projections in the semiarid basin than humid basin. The GC contributes larger uncertainty in all the hydrological variables projections in the humid basin than semiarid basin, while the ES uncertainty is rather limited in both basins. Overall, our results suggest there is greater spatiotemporal variability of hydrological uncertainty in more arid regions.