Results for “Dynamic State Estimation” — Page 69

DOE OSTI2016

Extension of the ADAPT Framework for Multiple Simulators

Probabilistic Risk Assessment (PRA) uses fault tree/event tree analysis to evaluate the environmental impacts of nuclear power plants due to internal or external initiating events. In a fault tree, basic failure events are assembled using primarily And/Or logic to determine the combinations of failures that lead to failure of the system as a whole. An event tree is forward-facing, and begins with a single initiating event. From there the analysis considers what event may occur next, and branches out among the possible configurations of occurrence and non-occurrence of that event. This branching continues until end states are reached. End states may include a safe and stable configuration of the plant, or any number of differing failure states. Both fault and event trees require basic event probabilities as inputs to provide insight on the likelihood of different outcomes. PRA has been applied to nuclear power plants as an analysis tool since the 1975 Reactor Safety Study. In a traditional PRA, the order of events is prescribed by the analyst and each event is typically a binary aleatory uncertainty: occurrence or non-occurrence. Discrete dynamic event tree (DDET) analysis eliminates this subjectivity in ordering of events by using the output of a dynamic system model (simulator) to inform the branching. Branching conditions are triggered by the existence of a relevant plant state in the code, and therefore only occur as physically appropriate. The DDET approach also allows consideration of both epistemic and aleatory uncertainties on a phenomenologically and stochastically consistent platform. One limitation of the DDET driver codes developed to date (namely ADAPT, ADS, and MCDET ) is that the tree is driven by a single simulator. The goal of this work is a general multi-simulator driver. This limits the parameter space that may be explored in a single DDET to that which may be covered by a single simulator. In this work, the Analysis of Dynamic Accident Progression Trees (ADAPT) code is extended to support multiple arbitrary simulators. This capability will increase the depth and breadth of phenomena that may be analyzed in a single DDET. For example, a large-scale system code may pass the analysis to a more detailed code if certain conditions are met, in order to capture relevant phenomena that would be lost if only the system code were to be used. In addition, the time required to cover a given uncertainty space may be reduced by dynamically identifying and running only the situations that are appropriate given the plant conditions in each simulator. The use of multiple simulators is expected to further reduce subjectivity in PRA by enabling high fidelity modeling of reality. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Predicting Cislunar Orbit Lifetimes from Initial Orbital Elements

The volume of space between Earth’s geosynchronous orbit out to the Moon’s sphere of influence, including the lunar Lagrange points, is crucial for the successful planning and execution of space missions, but not fully understood dynamically. This region is a part of cislunar space. Trajectories through cislunar space are influenced by the gravitational forces of the Sun, Earth, Moon, and other Solar System planets leading to typically unpredictable and chaotic trajectory behavior. It is therefore difficult to predict the stability of an trajectory through cislunar space from a set of initial conditions or orbital elements. We simulate one million cislunar orbits to train a self-organizing map (SOM) to cluster the trajectories and orbits into families based on how long they remain stable within the cislunar space. Using the trained SOM, we are able to predict the stable lifetime of a trajectory through cislunar space from a set of initial orbital elements to within an accuracy of 10% for 8% of simulated trajectories and within 50% for 43% of the simulated trajectories. Clustering in the SOM suggests that a variety of trajectory morphologies have similar lifetimes. Once trained, the SOM can predict the stable lifetime of a given cislunar trajectory within milliseconds. The methods developed in this work enable the rapid identification of stable cislunar orbits and trajectories that could be used for future space exploration. Moreover, the developed SOM method can generate orbital and trajectory lifetime estimates from minimal observational data, such as a single two line element, making it useful for early warning systems and large-scale sensor network operations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Predicting Dynamic-to-Static Correction Factor from Petrophysical Data and Chemostratigraphy using Unsupervised Machine Learning

Estimating static mechanical properties of stratigraphic layers is critical for optimizing subsurface engineering applications. To estimate dynamic-to-static correction factor F ds (static-to-dynamic Young’s modulus ratio) across the Caney shale interval in Oklahoma, USA, we integrated triaxial test measurements and petrophysical data, including well logs and X-ray fluorescence (XRF) using unsupervised machine learning (ML). We used a novel workflow that includes principal component analysis (PCA) to reduce data set dimensionality of well logs and XRF data sets—both separately and combined—creating three scenarios, and later applied inverse distance weighting (IDW) to derive F ds profiles for these scenarios. Furthermore, we applied K-means clustering on each scenario to predict depositional facies, and built a stiffness zonation profile through chemostratigraphic analysis of the terrigenous elements to validate the predicted F ds . The predicted F ds profile from each scenario using the PCA-IDW method was compared with the constant F ds approach from our previous study by calculating the root mean square error (RMSE). The combined data sets scenario yielded the lowest RMSE value of 0.113, while the RMSE values for the well logs and XRF scenarios were 0.131 and 0.129, respectively. In addition, the predicted F ds from the XRF scenario well-matched the stiffness zonation from the chemostratigraphic analysis that was built using the optimized K-means clustering of nine clusters for that scenario. These methods and findings offer a valuable tool for refining lithological classification and improving the F ds profile, potentially enhancing drilling and stimulation strategies for subsurface energy engineering applications.

clastic rock↗

DOE OSTI2025

Valued peaks: Sustainable water allocation for small hydropower plants in an era of explicit ecological needs

Optimizing hydropower operations to balance economic profitability and support functioning ecosystem services is integral to river management policy. In this article, we propose a dynamic, constrained optimization framework for small hydropower plants (SHPs) to evaluate trade-offs between economic profitability and socio-ecological requirements. Specifically, we examine the balance between short-term losses in hydropower generation and the potential for compensatory benefits in the form of revenue from recreational ecosystem services, irrespective of the direct beneficiary. Our framework integrates a fish habitat model, a hydropower optimization model, and a recreational ecosystem service estimate to evaluate different environmental flow scenarios. The optimization process gives three outflow release scenarios, informed by previous streamflow realisations (dam inflow), and designed environmental flow constraints. The framework is applied and tested for the river Kuusinkijoki in North-eastern Finland, which is a habitat for migratory brown trout and grayling populations. We show that the revenue loss due to the environmental flow constraints arises through a reduction in revenue per generated energy unit and through a reduction in turbine efficiency. Additionally, the simulation results reveal that all the designed environmental flow constraints cannot be met simultaneously. Under the environmental flow scenario with both minimum flow and flow ramping rate constraints, the annual hydropower revenue decreases by 16.5 %. An annual increase of 8 % in recreational fishing visits offsets the revenue loss. In conclusion, the developed framework provides knowledge of the costs and benefits of hydropower environmental flow constraints and guides the prioritizing process of environmental measures.

13 HYDRO ENERGY↗

DOE OSTI2023

Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

In this computational study, we describe a self-consistent trajectory simulation approach to capture the effect of neutral gas pressure on ion–ion mutual neutralization (MN) reactions. The electron transfer probability estimated using Landau–Zener (LZ) transition state theory is incorporated into classical trajectory simulations to elicit predictions of MN cross sections in vacuum and rate constants at finite neutral gas pressures. Electronic structure calculations with multireference configuration interaction and large correlation consistent basis sets are used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of background gas on ion transport. For H + – H – and Li + – H(D) – , our approach quantitatively agrees with measured speed-dependent cross sections for up to ~10 5 m/s. For the ion pair Ne + – Cl – , our predictions of the MN rate constant at ~1 Torr are a factor of ~2 to 3 higher than the experimentally measured value. Similarly, for Xe + – F – in the pressure range of ~20 000–80 000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. Here, the paradigm of using trajectory simulations to self-consistently capture the effect of gas pressure on MN reactions advanced here provides avenues for the inclusion of additional nonclassical effects in future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗

DOE OSTI2014

Use of a State-Level Integrated Assessment Model for Policy Analysis: An Uncertainty Analysis of Energy and Water

This presentation discusses some recent uncertainty assessment work being done on climate policy issues at the state level. The work is being done with the Platform for Regional Integrated Modeling and Analysis (PRIMA), a new climate change policy assessment framework developed at Pacific Northwest National Laboratory in Richland and Seattle, Washington and College Park, Maryland. The central computaional engine of PRIMA is the Global Change Assessment Model (GCAM), a dynamic-recursive integrated assessment model of the world economy, climate policy, and climate change that that has been regionalized to provide policy analysis down to the level of U.S. states. The PRIMA framework also includes detailed sectoral models that address issues in the energy-land-water interface geospatially at the sub-national level as the climate change and socioeconomic change occur. This presentation illustrates two uncertainty analyses conducted with GCAM and with water demand and supply components of PRIMA. The energy uncertainty analysis was conducted with GCAM alone and examines the impact of aggressive residential and commercial building equipment standards across the United States in the context of socioeconomic and climate uncertainty. The analysis focuses on the impact on future net energy service costs under aggressive standards in the residential and commercial building sectors from 2005 to 2050. The analysis uses a combination of discrete scenarios and Monte Carlo sampling approaches to address uncertainties. Results for Arizona and Florida are used to illustrate whether aggressive building equipment standards save energy and reduce net energy service costs when compared with current standards. Analysis of the output indicates a robust result under a broad range of future socioeconomic, policy, and climate scenarios. The water uncertainty analysis demonstrates a multi-model approach used to bound the prospects for future water shortages in Florida, given socioeconomic uncertainty and future water supply under a future climate. In this analysis, water demands from GCAM are coupled with a water management model that simulates regulated streamflows and water supply deficits given naturalized streamflows, water demands, and reservoir operating rules. The naturalized streamflows are simulated with a regional earth system model coupled to a river routing model. The climate is obtained from a regional climate projection of the Intergovernmental Panel on Climate Change (IPCC) Representative Concentration Pathway 8.5 (RCP 8.5) for all of the river basins in the United States. GCAM is used in Monte Carlo mode to estimate the outer bounds of water demand given socioeconomic uncertainty and RCP 8.5 climate. Future water demand is downscaled to a river basin level for Florida in high, low, and middle cases and is compared with available water supply for the same region for RCP 8.5 climate to identify the potential location and severity of water shortages.

Climate change, policy, mitigation, impacts, uncer↗

DOE OSTI2017

Dissection of the angle of single fluorophore attached to the nucleotide in corkscrewing microtubules

Direct dissection of the angles of single fluorophores under an optical microscope has been a challenging approach to study the dynamics of proteins in an aqueous solution. For angle quantifications of single substrates, however, there was only one report (Nishizaka et al., 2014) because of difficulties of construction of experimental systems with active proteins working at the single-molecule level. We here show precise estimation of orientation of single fluorescent nucleotides bound to single tubulins that comprise microtubule. When single-headed kinesins immobilized on a glass surface drive the sliding of microtubules, microtubules show corkscrewing with regular pitches (Yajima et al., 2005 & 2008). We found, by using a three-dimensional tracking microscope, that S8A mutant kinesin also showed precise corkscrewing with a 330-nm pitch, which is 13% longer than that of the wild type. The assay with the mutant was combined with a defocused imaging technique to visualize the rotational behavior of fluorescent nucleotide bound to corkscrewing microtubule. Notably, the defocused pattern of single TAMRA-GTP periodically changed, precisely correlating to its precession movement. The time course of the change in the fluorophore angle projected to the xy-plane enabled to estimate both the fluorophore orientation against microtubule axis and the precision of angle-determination of analyses system. The orientation showed main distribution with peaks at∼40°, 50° and 60°. To identify their molecular conformations, the rigorous docking simulations were performed using an atomic-level structure modeled by fitting x-ray crystal structures to the cryo-electron microscopy map. Among isomers, 2′-O-EDA-GDP labeled with 5- or 6-TAMRA were mainly specified as possible candidates as a substrate, which suggested the hydrolysis of TAMRA-GTP by tubulins. - Highlights: • The mutant of single-headed kinesin drives the corkscrewing of microtubules with a longer pitch. • Orientation of single fluorescent GTP on rotating microtubule was measured by defocused imaging. • The orientation showed the distribution with peaks at∼40°, 50° and 60° against microtubule axis. • Docking simulation reveals possible molecular conformations and state of nucleotide on tubulin.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Impact of vertical and seasonal variation in leaf traits on simulating soybean canopy photosynthesis via 1D and 3D modeling

Accurate modeling of photosynthesis is crucial for predicting crop productivity and quantifying the carbon cycle in agroecosystems. Leaf traits are essential inputs for modeling canopy photosynthesis. Yet, many existing models still use fixed plant functional type (PTF)-based values to parameterize leaf traits under a big-leaf or two-big-leaf assumption, neglecting their vertical profiles and seasonal changes. This simplification may introduce significant uncertainties in estimating gross primary productivity (GPP). In this study, we simulated soybean GPP and tested the effects of vertical and seasonal variation in three key leaf photosynthetic traits: the maximum carboxylation rate at 25 °C (Vcmax 25 ), leaf chlorophyll content (LCC), and leaf mass per area (LMA) in the 1D-SCOPE and 3D-Helios models. Weekly field measurements were conducted during the growing season of 2024 to support the simulation. We designed ten leaf trait parameterization schemes by incorporating different combinations of vertical profiles and seasonal changes, while assuming homogeneous canopy architecture in both models. Our results revealed that Vcmax 25 vertical and seasonal variation had the strongest influence on simulated GPP in both 1D and 3D models, while LCC and LMA effects were minimal. Particularly, the scheme with an empirically parameterized Vcmax 25 profile achieved comparable performance to the scheme with the measured Vcmax 25 profile. Both 1D-SCOPE and 3D-Helios accurately modeled GPP (SCOPE: R 2 = 0.87, Bias = 0.55 µmol m⁻² s⁻¹; Helios: R 2 = 0.9, Bias = 0.22 µmol m⁻² s⁻¹) under the most complex scheme, and their responses to vertical and seasonal variation in leaf traits were consistent, demonstrating the robustness of our findings. Based on our findings, we propose a scalable framework for parameterizing leaf traits to improve GPP simulations. This study contributes to improving the representation of leaf trait dynamics in canopy-level photosynthesis models, potentially enhancing our ability to predict crop productivity and understand agroecosystem carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Fallowed agricultural lands dominate anthropogenic dust sources in California

Air pollution remains a major problem in many parts of California, significantly impacting public health and regional climate. However, the contribution of anthropogenic dust from agricultural sources, among major pollutants in California’s semi-arid Central Valley, remains largely unclear. Here, we used the Cropland Data Layer from the U.S. Department of Agriculture to identify crop types and land use/cover and leveraged satellite-derived estimates of major dust events between 2008 and 2022 over California. We identified fallowed land—an unplanted agricultural land parcel—as a key anthropogenic dust source in California. Specifically, we find that the Central Valley accounts for about 77% of total fallowed land areas in California, where they are associated with about 88% of major anthropogenic dust events. We also find that the geographic coverage of these fallowed lands expanded between 2008 and 2022 with associated increasing anthropogenic dust activities. Additionally, these anthropogenic dust activities are sensitive to the drought severity over the fallowed lands, with potential cumulative effects on downstream dust burden during prolonged multi-year drought conditions. Overall, our results have important implications for public health, including increased risk for Valley fever and for regional climates, such as increases in extreme precipitation and snowmelt over the Sierra Nevada.

Climate sciences↗

DOE OSTI2025

Consequences of the failure of equipartition for the p – V behavior of liquid water and the hydration free energy components of a small protein

Earlier we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step δ t ≤ 0.5 fs to ensure equipartition between translational and rotational modes. Here we extend that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examine integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small δ t is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, and the dielectric constant, a measure of dipole moment fluctuations, are also seen to be sensitive to δ t . Using the mean volume estimated from the NpT simulation, we examine the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to δ t . In going from δ t = 2 fs to δ t = 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Simulating Marine Ecosystem Dynamics and Biogeochemical Cycling With Multiple Plankton Functional Types

Current representations of marine ecosystems in Earth System Models are greatly simplified, neglecting key interactions between dynamic food webs, biogeochemistry, and climate change. We use the Marine Biogeochemistry Library code base within the Community Earth System Model 2.2.2 to create an expanded ecosystem model with eight phytoplankton groups and four zooplankton size classes (MARBL-8P4Z). Incorporating more specific plankton types and size classes has the potential to capture a wider range of possible behaviors of the ecosystem, its complex interactions with biogeochemistry, and its feedback to climate change. It also permits stronger observational constraints, including in situ group-specific biomass and various observational estimates of plankton community composition. MARBL-8P4Z broadly captures observed global-scale patterns in biomass and community composition for both phytoplankton and zooplankton, with a good performance in simulating broad biogeochemistry fields. The model shows comparable spatial patterns and magnitudes to the observed picophytoplankton biomass (Prochlorococcus, Synechococcus, picoeukaryotes), and captures the seasonal cycle of mesozooplankton biomass. Picophytoplankton groups and microzooplankton dominate biomass and production in oligotrophic, subtropical regions, while nano-phytoplankton, diatoms and the larger zooplankton groups prevail at higher latitudes and within upwelling zones. The model simulates reasonable energy transfer efficiency through the food web, with tight linkages between the phytoplankton community composition, zooplankton grazing, and carbon export, with the potential to link to fisheries models. Thus, MARBL-8P4Z has the potential to account for key climate-driven ecological shifts in the plankton that will modify ocean biogeochemistry in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Integration of a grey-box refrigerated case model in EnergyPlus via Python plugin

Commercial buildings, in particular grocery stores (due mainly to their large refrigeration load), provide opportunities for energy cost reductions. Grocery stores could offer substantial load flexibility to the power grid through participation in demand response programs because of their usage patterns and relatively high energy intensity. This load flexibility could come from modifying the control of heating, ventilation, and air conditioning (HVAC) systems, refrigeration systems, or both. Although estimation of the HVAC system’s load flexibility potential is relatively targeted in the literature, estimating load flexibility of refrigeration systems is nascent and has been a challenge, in part because of the lack of proper simulation tools that capture the dynamics in the refrigeration cases. The existing refrigerated case model within EnergyPlus, a whole building energy simulation program, assumes a constant case temperature throughout the simulation period and does not explicitly model the cycling of the compressor serving the refrigerated case. In addition, it does not encompass modeling of temperatures of the product inside the refrigerated case. This difference between modeled and actual operation can be a barrier to the development of demand control algorithm and accurate analysis of load flexibility potential. In this paper, we present a grey-box model for modeling refrigerated cases in grocery stores, which include medium temperature and low temperature. Four cases are modeled; two are low-temperature closed cases and two are medium-temperature cases with one closed and one open. Data from an experimental facility are used to train and test the models. Results demonstrate the efficacy of the grey-box models in predicting the temperatures. This model is integrated into EnergyPlus to capture the dynamic effects of case temperature on the environment and enhance the calculation of sensible and latent heat exchange with the environment (case credits). These enhancements can be leveraged more broadly to model advanced refrigeration controls such as defrost, develop and test unique algorithms that could affect refrigeration interactions with HVAC, and refine store design for any commercial building with refrigeration.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2016

WE-A-201-00: Anne and Donald Herbert Distinguished Lectureship On Modern Statistical Modeling

Chris Marshall: Memorial Introduction Donald Edmonds Herbert Jr., or Don to his colleagues and friends, exemplified the “big tent” vision of medical physics, specializing in Applied Statistics and Dynamical Systems theory. He saw, more clearly than most, that “Making models is the difference between doing science and just fooling around [ref Woodworth, 2004]”. Don developed an interest in chemistry at school by “reading a book” - a recurring theme in his story. He was awarded a Westinghouse Science scholarship and attended the Carnegie Institute of Technology (later Carnegie Mellon University) where his interest turned to physics and led to a BS in Physics after transfer to Northwestern University. After (voluntary) service in the Navy he earned his MS in Physics from the University of Oklahoma, which led him to Johns Hopkins University in Baltimore to pursue a PhD. The early death of his wife led him to take a salaried position in the Physics Department of Colorado College in Colorado Springs so as to better care for their young daughter. There, a chance invitation from Dr. Juan del Regato to teach physics to residents at the Penrose Cancer Hospital introduced him to Medical Physics, and he decided to enter the field. He received his PhD from the University of London (UK) under Prof. Joseph Rotblat, where I first met him, and where he taught himself statistics. He returned to Penrose as a clinical medical physicist, also largely self-taught. In 1975 he formalized an evolving interest in statistical analysis as Professor of Radiology and Head of the Division of Physics and Statistics at the College of Medicine of the University of South Alabama in Mobile, AL where he remained for the rest of his career. He also served as the first Director of their Bio-Statistics and Epidemiology Core Unit working in part on a sickle-cell disease. After retirement he remained active as Professor Emeritus. Don served for several years as a consultant to the Nuclear Regulatory Commission and may be remembered for his critique of the National Academy of Sciences BEIR III report (stating that their methodology “imposes a Delphic quality to the .. risk estimates”.) This led to his appointment as a member of the BEIR V committee. Don presented refresher courses at the AAPM, ASTRO and RSNA meetings and was active in the AAPM as a member or chair of several committees. He was the principal author of AAPM Report 43, which is essentially a critique of established clinical studies prior to 1992. He was co-editor of the Proceedings of many symposia on Time, Dose and Fractionation held in Madison, Wisconsin. He received the AAPM lifetime Achievement award in 2004. Don’s second wife of 46 years, Ann, predeceased him and he is survived by daughters Hillary and Emily, son John and two grandsons. Don was a true gentleman with a unique and erudite writing style illuminated by pithy quotations. If he had a fault it was, perhaps, that he did not realize how much smarter he was than the rest of us. This presentation draws heavily on a biography and video interview in the History and Heritage section of the AAPM website. The quote is his own. Andrzej Niemierko: Statistical modeling plays an essential role in modern medicine for quantitative evaluation of the effect of treatment. This session will feature an overview of statistical modeling techniques used for analyzing the many types of research data and an exploration of recent advances in new statistical modeling methodologies. Learning Objectives: To learn basics of statistical modeling methodology. To discuss statistical models that are frequently used in radiation oncology To discuss advanced modern statistical modeling methods and applications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-A-201-01: Memorial Introduction

Chris Marshall: Memorial Introduction Donald Edmonds Herbert Jr., or Don to his colleagues and friends, exemplified the “big tent” vision of medical physics, specializing in Applied Statistics and Dynamical Systems theory. He saw, more clearly than most, that “Making models is the difference between doing science and just fooling around [ref Woodworth, 2004]”. Don developed an interest in chemistry at school by “reading a book” - a recurring theme in his story. He was awarded a Westinghouse Science scholarship and attended the Carnegie Institute of Technology (later Carnegie Mellon University) where his interest turned to physics and led to a BS in Physics after transfer to Northwestern University. After (voluntary) service in the Navy he earned his MS in Physics from the University of Oklahoma, which led him to Johns Hopkins University in Baltimore to pursue a PhD. The early death of his wife led him to take a salaried position in the Physics Department of Colorado College in Colorado Springs so as to better care for their young daughter. There, a chance invitation from Dr. Juan del Regato to teach physics to residents at the Penrose Cancer Hospital introduced him to Medical Physics, and he decided to enter the field. He received his PhD from the University of London (UK) under Prof. Joseph Rotblat, where I first met him, and where he taught himself statistics. He returned to Penrose as a clinical medical physicist, also largely self-taught. In 1975 he formalized an evolving interest in statistical analysis as Professor of Radiology and Head of the Division of Physics and Statistics at the College of Medicine of the University of South Alabama in Mobile, AL where he remained for the rest of his career. He also served as the first Director of their Bio-Statistics and Epidemiology Core Unit working in part on a sickle-cell disease. After retirement he remained active as Professor Emeritus. Don served for several years as a consultant to the Nuclear Regulatory Commission and may be remembered for his critique of the National Academy of Sciences BEIR III report (stating that their methodology “imposes a Delphic quality to the .. risk estimates”.) This led to his appointment as a member of the BEIR V committee. Don presented refresher courses at the AAPM, ASTRO and RSNA meetings and was active in the AAPM as a member or chair of several committees. He was the principal author of AAPM Report 43, which is essentially a critique of established clinical studies prior to 1992. He was co-editor of the Proceedings of many symposia on Time, Dose and Fractionation held in Madison, Wisconsin. He received the AAPM lifetime Achievement award in 2004. Don’s second wife of 46 years, Ann, predeceased him and he is survived by daughters Hillary and Emily, son John and two grandsons. Don was a true gentleman with a unique and erudite writing style illuminated by pithy quotations. If he had a fault it was, perhaps, that he did not realize how much smarter he was than the rest of us. This presentation draws heavily on a biography and video interview in the History and Heritage section of the AAPM website. The quote is his own. Andrzej Niemierko: Statistical modeling plays an essential role in modern medicine for quantitative evaluation of the effect of treatment. This session will feature an overview of statistical modeling techniques used for analyzing the many types of research data and an exploration of recent advances in new statistical modeling methodologies. Learning Objectives: To learn basics of statistical modeling methodology. To discuss statistical models that are frequently used in radiation oncology To discuss advanced modern statistical modeling methods and applications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

WE-A-201-02: Modern Statistical Modeling

Chris Marshall: Memorial Introduction Donald Edmonds Herbert Jr., or Don to his colleagues and friends, exemplified the “big tent” vision of medical physics, specializing in Applied Statistics and Dynamical Systems theory. He saw, more clearly than most, that “Making models is the difference between doing science and just fooling around [ref Woodworth, 2004]”. Don developed an interest in chemistry at school by “reading a book” - a recurring theme in his story. He was awarded a Westinghouse Science scholarship and attended the Carnegie Institute of Technology (later Carnegie Mellon University) where his interest turned to physics and led to a BS in Physics after transfer to Northwestern University. After (voluntary) service in the Navy he earned his MS in Physics from the University of Oklahoma, which led him to Johns Hopkins University in Baltimore to pursue a PhD. The early death of his wife led him to take a salaried position in the Physics Department of Colorado College in Colorado Springs so as to better care for their young daughter. There, a chance invitation from Dr. Juan del Regato to teach physics to residents at the Penrose Cancer Hospital introduced him to Medical Physics, and he decided to enter the field. He received his PhD from the University of London (UK) under Prof. Joseph Rotblat, where I first met him, and where he taught himself statistics. He returned to Penrose as a clinical medical physicist, also largely self-taught. In 1975 he formalized an evolving interest in statistical analysis as Professor of Radiology and Head of the Division of Physics and Statistics at the College of Medicine of the University of South Alabama in Mobile, AL where he remained for the rest of his career. He also served as the first Director of their Bio-Statistics and Epidemiology Core Unit working in part on a sickle-cell disease. After retirement he remained active as Professor Emeritus. Don served for several years as a consultant to the Nuclear Regulatory Commission and may be remembered for his critique of the National Academy of Sciences BEIR III report (stating that their methodology “imposes a Delphic quality to the .. risk estimates”.) This led to his appointment as a member of the BEIR V committee. Don presented refresher courses at the AAPM, ASTRO and RSNA meetings and was active in the AAPM as a member or chair of several committees. He was the principal author of AAPM Report 43, which is essentially a critique of established clinical studies prior to 1992. He was co-editor of the Proceedings of many symposia on Time, Dose and Fractionation held in Madison, Wisconsin. He received the AAPM lifetime Achievement award in 2004. Don’s second wife of 46 years, Ann, predeceased him and he is survived by daughters Hillary and Emily, son John and two grandsons. Don was a true gentleman with a unique and erudite writing style illuminated by pithy quotations. If he had a fault it was, perhaps, that he did not realize how much smarter he was than the rest of us. This presentation draws heavily on a biography and video interview in the History and Heritage section of the AAPM website. The quote is his own. Andrzej Niemierko: Statistical modeling plays an essential role in modern medicine for quantitative evaluation of the effect of treatment. This session will feature an overview of statistical modeling techniques used for analyzing the many types of research data and an exploration of recent advances in new statistical modeling methodologies. Learning Objectives: To learn basics of statistical modeling methodology. To discuss statistical models that are frequently used in radiation oncology To discuss advanced modern statistical modeling methods and applications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Final Scientific/Technical Report of Gas Hydrate Dynamics on the Alaskan Beaufort Continental Slope: Modeling and Field Characterization

Methane Hydrates, a solid form of methane and water, exist at high pressures and low temperatures, occurs on every continental margin on Earth, represents one of the largest reservoirs of carbon on the planet, and, if destabilized, may play an important role in both slope stability and climate change. For decades, researchers have studied methane hydrates with the hope of determining if methane hydrates are destabilizing, and if so, how this destabilization might impact slope stability and ocean/atmosphere carbon budgets. In the past ~5 years, it has become well established that the upper “feather-edge” of methane hydrate stability (intermediate water depths of ~200-500 meters below sea level) represents an important frontier for methane hydrates stability research, as this zone is most susceptible to destabilization due to minor fluctuations in ocean temperature in space and time. The Arctic Ocean—one of the fastest warming regions on Earth—is perhaps the best place to study possible changes to methane hydrate stability due to ocean warming. To address the stability of methane hydrates at intermediate ocean depths, Southern Methodist University in partnership with Oregon State University and The United State Geological Survey at Woods Hole began investigating methane hydrate stability in intermediate water depths below both the US Beaufort Sea and the Atlantic Margin, from 2012-2017. The work was funded by the Department of Energy’s (DOE) National Energy Technology Laboratory (NETL). The key goal of the SMU component of this study was to collect the first ever heat flow data in the Beaufort Sea and compare measured shallow (probe-based1) heat flow values with deeper (BSR-derived2) heat flow values, and from this, determine whether hydrates were in thermal equilibrium. In September 2016, SMU/OSU collected the first ever heat flow measurements in the US Beaufort Sea. Despite poor weather and rough seas, the cruise was a success, with 116 heat flow measurements acquired across the margin, spanning 4 transects separated by more than 400 km. Useable heat flow data exists for 97% (113) of probe heat flow measurements, revealing a clear picture of regional heat flow across the basin. During the past 8 months since the cruise, SMU researchers have processed the heat flow and thermal conductivity measurements and compared results to deeper heat flow estimates obtained from seismic data. The analysis reveals clear, consistent trends: All probe heat flow measurements in depths greater than 800 mbsl are consistent with BSR-derived values; heat flow measurements obtained in water depths between ~250-750 mbsl are systematically lower than those estimated from BSRs; and heat flow estimates in water depths shallower than ~250 mbsl are systematically warmer than deeper estimates. The consistency between shallow (probe) and deep (BSR) heat flow measurements at depths greater than ~750 m where ocean temperature changes are minimal supports the premise that the hydrates consist primarily of methane and represent a valuable tool for estimating heat flow. The anomalous cooling trend observed in the upper 250 m is consistent with expected seasonal effects observed in shallow ocean buoy measurements in the arctic, when cold, less dense melting sea ice cools the upper 200 m of the ocean during the summer as ice melting occurs. The discrepancy in heat flow at intermediate water depths is best explained via recent intermediate ocean temperature warming, where long-term (annual or longer) warming intermediate ocean bottom waters result in an anomalously low heat flow in shallow heat flow measurements. Using the characteristic 1D time-length scale for diffusion, we estimate that ocean temperature warming began no later than ~1200 years ago but arguably much more recently as results are limited by seismic resolution. More importantly, our analysis indicates methane hydrate is destabilizing not only in the upper feather edge (200-500 mbsl) but at depths as great as 750 mbsl. The intermediate ocean warming rate supports previous studies suggesting geologically rapid warming (>0.1 deg C/decade) at intermediate ocean depths in the Beaufort Sea. Assuming no further changes or additional warming, our analysis indicates methane hydrates will destabilize at seafloor depths shallower than 750 mbsl in the Beaufort Sea within the next ~3000 years. 1 Probe outfitted with sensors inserted into the seafloor sediment 2 Bottom-simulating reflector (BSR) seismic data indicates presence of hydrate deposits

58 GEOSCIENCES↗

DOE OSTI2024

Do not forget the electrons: Extending moderately-sized nuclear networks for multidimensional hydrodynamic codes

Context.Nuclear networks are widely used coupled with hydrodynamical simulations of explosive scenarios to account for the change of nuclear species and energy generation rate due to nuclear reactions. In this way, there is a feedback mechanism between the hydrodynamical state and the nuclear processes. Unfortunately, the timescale of nuclear reactions is orders of magnitude smaller than the dynamical timescale that drives hydrodynamical simulations. Therefore, these nuclear networks are usually very small, reduced in most cases to a dozen elements, especially when simulations are carried out in more than one dimension. Aims.We present here an extended nuclear network, with 90 species, designed for being coupled with hydrodynamic simulations, which includes neutrons, protons, electrons, positrons, and the corresponding neutrino and anti-neutrino emission. This network is also coupled with temperature, making it extremely robust and, together with its size, unique of its kind. The inclusion of electron captures on free protons makes the network very appropriate for multidimensional studies of Type Ia supernova explosions, especially when the exploding object is a massive white dwarf. Methods.We perform several tests that are relevant to simulate explosive scenarios, such as Type Ia supernovae and core-collapse supernovae. We compare the results of the 90 nuclei network with a standardα-chain network with 14 elements to evaluate the differences in the energy generation rate. We also evaluate the relevance of including the electrons in the network in terms of generated yields and how it affects the pressure of a degenerate fluid such as that of white dwarfs. The results obtained with the 90-nuclei network have been verified with a much larger 2000-nuclei network built from REACLIB (WinNet), in terms of nuclear energy generation rate, pressure, and produced yields. Results.The results obtained with the proposed medium-sized network compare fairly well, to a few percent, with those computed withWinNetin scenarios reproducing the gross physical conditions of current Type Ia supernova explosion models. In those cases where the carbon and oxygen fuel ignites at high density, the high-temperature plateau typical of the nuclear statistical equilibrium regime is well defined and stable, allowing large integration time steps. We show that the inclusion of electron captures on free protons substantially improves the estimation of the electron fraction of the mixture. Therefore, the pressure is better determined than in networks where electron captures are excluded, which will ultimately lead to more reliable hydrodynamic models. Explosive combustion of helium at low density, occurring near the surface layer of a white dwarf, is also better described with the proposed network, which gives nuclear energy generation rates much closer toWinNetthan typical reduced alpha networks. Conclusions.A nuclear network withN= 90 species, including electrons, aimed at multidimensional calculations of supernova explosions is described and verified. The proposed network is suitable for the study of Type Ia supernova explosions because it provides better values of pressure and electron abundance than other existing networks with smaller or even a similar size but without including electron capture processes.

Astronomy & Astrophysics↗