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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Revisiting Theoretical Limits for One Degree-of-Freedom Wave Energy Converters

This work revisits the theoretical limits of one degree-of-freedom wave energy converters (WECs). This work considers the floating sphere used in the OES Task 10 WEC modeling and verification effort for analysis. Analytical equations are derived to determine bounds on displacement amplitude, time-averaged power (TAP), and power-take-off (PTO) force. A unique result found shows that the TAP absorbed by a WEC can be defined solely by the inertial properties and radiation hydrodynamic coefficients. In addition, a unique expression for the PTO force was derived that provides lower and upper bounds when resistive control is used to maximize power generation. For complex conjugate control, this same expression only provides a lower bound, as there is theoretically no upper bound. These bounds assist in comparing the performance of the floating sphere if it were to extract energy using surge or heave motion. The analysis shows because of differences in hydrodynamic coefficients for each oscillating mode, there are different frequency ranges that provide better power capture efficiency. The influence of a motion constraint on TAP while utilizing a nonideal power take-off is examined and found to reduce the losses associated with bidirectional energy flow. The expression to calculate TAP with a nonideal PTO is modified by the electrical conversion efficiency and the ratio of the PTO spring and damping coefficients. Furthermore, the PTO spring and damping coefficients were separated in the expression, allowing for limits to be set on the PTO coefficients to ensure net power generation.

16 TIDAL AND WAVE POWER↗
DOE OSTI2015

Understanding the Effect of Na in Improving the Performance of CuInSe 2 Based Photovoltaics

Cu(In,Ga)Se 2 (CIGS) thin film photovoltaic technology is in the early stages of commercialization with an annual manufacturing capacity over 1 GW and has demonstrated the highest module efficiency of any of the thin film technologies. However there still is a lack of fundamental understanding of the relationship between the material properties and solar cell device operation. It is well known that the incorporation of a small amount of Na into the CIGS film during processing is essential for high efficiency devices. However, there are conflicting explanations for how Na behaves at the atomic scale. This report investigates how Na is incorporated into the CIGS device structure and evaluates the diffusion of Na into CIGS grain boundaries (GBs) and bulk crystallites. Participants: This project was carried out at the Institute of Energy Conversion at the University of Delaware, collaborating with the Rockett group at the University of Illinois Urbana-Champagne. Significant Findings: The significant outcomes of this project for each task include; Task 1.0: Effect of Na in Devices Fabricated on PVD Deposited CIGS; Na diffusion occurs through the Mo back contact via GBs driven by the presence of oxygen; Na reversibly compensates donor defects in CIGS GBs,Task 2.0: Na Incorporation in Single Crystal CIGS; and bulk Na diffusion proceeds rapidly such that grains are Na-saturated immediately following CIGS thin film manufacture. Industry Guidance: The presented results offer interesting concepts for modification of manufacturing processes of CIGS-based PV modules. Possible approaches to improve control of Na uptake and uniformly increase levels in CIGS films are highlighted for processes that employ either soda-lime glass or NaF as the Na source. Concepts include the potential of O 2 or oxidative based treatments of Mo back contacts to improve Na diffusion through the metal film and increase Na uptake into the growing CIGS. This project has also offered fundamental understanding of the behavior of Na in CIGS grains and GBs, particularly the confirmation that CIGS grains will be saturated with Na immediately following manufacture Summary of Results: Most commercially available CIGS modules are fabricated on soda-lime glass coated with Mo as the back electric contact, and Na in the glass diffuses through the Mo layer into the CIGS during film growth. In Task 1 the transport of Na through Mo was evaluated using x-ray photoelectron surface spectroscopy along with diffusion modeling to obtain diffusion coefficients at several temperatures. It was determined that Na diffusion in Mo only occurs along GBs and that oxygen provides an additional driving force to enhance Na transport. Device data revealed that older Mo substrates with a greater amount of surface oxide resulted in slightly higher efficiencies due to enhanced Na incorporation caused by the oxide. This finding shows that Mo substrates could potentially undergo an oxidation treatment prior to CIGS deposition to further improve and control the incorporation of Na. To determine if in-grain Na affects device performance, in Task 1 Na was selectively removed from GBs using heat/rinse cycles. Due to the low temperature of this treatment, Na at GBS remained mobile while diffusion within the bulk was too slow for Na removal from the grain interiors. Changes in electrical properties were evaluated using conductivity and Seebeck coefficient measurements, with both decreasing as Na was removed to reach values similar to Na-free controls samples. This can be explained by the compensation of donor defects by Na, causing an increase in the free carrier concentration. Devices showed a decrease in open-circuit voltage after Na removal confirming that the beneficial effects of GB Na. The findings of this project will provide guidance for rational optimization of Na incorporation procedures in the manufacturing of CIGS solar cells. While it is known that Na segregates at CIGS GBs, the nature and role of Na diffusion into grain interiors was less clear. In Task 2, single crystal CuInSe 2 was used as a model system to represent the grain interiors of CIGS. Crystals processed by two different methods of different compositions and dislocation densities, were evaluated. Diffusion coefficients were obtained at two temperatures after Na diffusion, giving near identical values, ~2x10 11 cm 2 /s and ~6x10 11 cm2/s at 420°C and 480°C, respectively, for each crystal. Characterization confirmed that dislocation densities were too low to significantly impact the effective diffusion coefficient. The Cu-poor crystal had a higher solubility suggesting that Na diffusion is mediated by Cu-vacancies, but was not accompanied by an expected increase in diffusion coefficient. The activation energy for diffusion was similar to values expected for interstitial diffusion, but the large size of Na + ions should result in a solubility that is much lower than what was experimentally measured. A hybrid interstitial-substitutional mechanism is proposed that combines the fast diffusion of interstitial atoms with the high solubility common for substitutional impurities. Lattice diffusion of Na proceeds fast enough that CIGS grain interiors will have Na concentrations near the solubility limit of 1018 cm -3 when manufactured under standard conditions. Na and K treated epitaxial CIS films showed a significant increase in cathodoluminescence emission intensity, indicating a reduction of non-radiative recombination pathways, which is consistent with improvements in CIGS device performance, though the mechanism is not clear. Pathways forward: Despite the success of this project, there are a number of questions remaining related to further the understanding of the chemistry of Na in CIGS films and devices. These include further elucidation of the mechanisms of Na passivation in CIGS GBs, with identification of which defects are involved and confirmation of the possible effects of in-grain Na on device performance. To complete analysis of the cell structure, conformation of the presence and possible chemistries of Na at the CIGS/CdS junction and/or in the front transparent contacts, and its effects on device performance, is needed.

14 SOLAR ENERGY↗
DOE OSTI2018

Discovering a Transferable Charge Assignment Model Using Machine Learning

Partial atomic charge assignment is of immense practical value to force field parametrization, molecular docking, and cheminformatics. Machine learning has emerged as a powerful tool for modeling chemistry at unprecedented computational speeds given accurate reference data. However, certain tasks, such as charge assignment, do not have a unique solution. We use a machine learning algorithm to discover a new charge assignment model by learning to replicate molecular dipole moments across a large, diverse set of nonequilibrium conformations of molecules containing C, H, N, and O atoms. The new model, called Affordable Charge Assignment (ACA), is computationally inexpensive and predicts dipoles of out-of-sample molecules accurately. Furthermore, dipole-inferred ACA charges are transferable to dipole and even quadrupole moments of much larger molecules than those used for training. We apply ACA to dynamical trajectories of biomolecules and produce their infrared spectra. Additionally, we find that ACA assigns similar charges to Charge Model 5 but with greatly reduced computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Impact of tensor couplings with scalar mixing on covariant energy density functionals

The recent pioneering campaigns conducted by the Lead Radius Experiment (PREX) and the Calcium Radius Experiment (CREX) Collaborations have uncovered major deficiencies in the theoretical description of some fundamental properties of atomic nuclei. Following a recent refinement to the isovector sector of covariant energy density functionals we present here additional improvements to the functional by including both tensor couplings and an isoscalar-isovector mixing term in the scalar sector. Motivated by the distinct surface properties of calcium and lead, we expect that the tensor terms that generate derivative couplings will help break the linear correlation between the neutron skin thickness of these two nuclei. Moreover, the addition of these new terms mitigates most of the problems identified by Reed et al. in describing the properties of both finite nuclei and neutron stars. While significant progress has been made in reconciling the PREX-CREX results without compromising other observables, the final resolution awaits the completion of a proper calibration for this new class of functionals. As a result, we expect that powerful reduced basis methods used recently to create efficient emulators will be essential to accomplish this task.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2016

Performance Modeling of In Situ Rendering

With the push to exascale, in situ visualization and analysis will continue to play an important role in high performance computing. Tightly coupling in situ visualization with simulations constrains resources for both, and these constraints force a complex balance of trade-offs. A performance model that provides an a priori answer for the cost of using an in situ approach for a given task would assist in managing the trade-offs between simulation and visualization resources. In this work, we present new statistical performance models, based on algorithmic complexity, that accurately predict the run-time cost of a set of representative rendering algorithms, an essential in situ visualization task. To train and validate the models, we conduct a performance study of an MPI+X rendering infrastructure used in situ with three HPC simulation applications. We then explore feasibility issues using the model for selected in situ rendering questions.

Larsen, Matthew↗
DOE OSTI2020

A fast particle-based approach for calibrating a 3-D model of the Antarctic ice sheet

We consider the scientifically challenging and policy-relevant task of understanding the past and projecting the future dynamics of the Antarctic ice sheet. The Antarctic ice sheet has shown a highly nonlinear threshold response to past climate forcings. Triggering such a threshold response through anthropogenic greenhouse gas emissions would drive drastic and potentially fast sea level rise with important implications for coastal flood risks. Previous studies have combined information from ice sheet models and observations to calibrate model parameters. These studies have broken important new ground but have either adopted simple ice sheet models or have limited the number of parameters to allow for the use of more complex models. These limitations are largely due to the computational challenges posed by calibration as models become more computationally intensive or when the number of parameters increases. Here, we propose a method to alleviate this problem: a fast sequential Monte Carlo method that takes advantage of the massive parallelization afforded by modern high-performance computing systems. We use simulated examples to demonstrate how our sample-based approach provides accurate approximations to the posterior distributions of the calibrated parameters. The drastic reduction in computational times enables us to provide new insights into important scientific questions, for example, the impact of Pliocene era data and prior parameter information on sea level projections. These studies would be computationally prohibitive with other computational approaches for calibration such as Markov chain Monte Carlo or emulation-based methods. We also find considerable differences in the distributions of sea level projections when we account for a larger number of uncertain parameters. For example, based on the same ice sheet model and data set, the 99th percentile of the Antarctic ice sheet contribution to sea level rise in 2300 increases from 6.5 m to 13.1 m when we increase the number of calibrated parameters from three to 11. With previous calibration methods, it would be challenging to go beyond five parameters. Here, this work provides an important next step toward improving the uncertainty quantification of complex, computationally intensive and decision-relevant models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching ~100,000 electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local real-space variational formulation of the Kohn-Sham DFT energy functional that is discretized using a higher-order adaptive spectral finite-element (FE) basis, and treats pseudopotential and all-electron calculations in the same framework, while accommodating non-periodic, semi-periodic and periodic boundary conditions. We discuss the main aspects of the code, which include, the various strategies of adaptive FE basis generation, and the different approaches employed in the numerical implementation of the solution of the discrete Kohn-Sham problem that are focused on significantly reducing the floating point operations, communication costs and latency. We demonstrate the accuracy of DFT-FE by comparing the energies, ionic forces and periodic cell stresses on a wide range of problems with popularly used DFT codes. Further, we demonstrate that DFT-FE significantly outperforms widely used plane-wave codes---both in CPU-times and wall-times, and on both non-periodic and periodic systems---at systems sizes beyond a few thousand electrons, with over 5-10 fold speedups in systems with more than 10,000 electrons. In conclusion, the benchmark studies also highlight the excellent parallel scalability of DFT-FE, with strong scaling demonstrated on up to 192,000 MPI tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

WE-AB-213-00: Developments in International Medical Physics Collaborations in Africa and Latin America

The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-213-01: AAPM Projects and Collaborations in Africa

AAPM projects and collaborations in Africa Adam Shulman (AA-SC Chair) The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-213-02: Status of Medical Physics Collaborations, and Projects in Latin America

AAPM projects and collaborations in Africa Adam Shulman (AA-SC Chair) The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-213-03: Challenges and Opportunities

AAPM projects and collaborations in Africa Adam Shulman (AA-SC Chair) The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-213-04: IAEA Support to Medical Physics in Africa and Latin America: Achievements and Challenges

AAPM projects and collaborations in Africa Adam Shulman (AA-SC Chair) The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-213-05: Closing Remarks

AAPM projects and collaborations in Africa Adam Shulman (AA-SC Chair) The African Affairs Subcommittee (AA-SC) of the AAPM will present a multi-institutional approach to medical physics support in Africa. Current work to increase the quality of care and level of safety for the medical physics practice in Senegal, Ghana, and Zimbabwe will be presented, along with preliminary projects in Nigeria and Botswana. Because the task of addressing the needs of medical physics in countries across Africa is larger than one entity can accomplish on its own, the AA-SC has taken the approach of joining forces with multiple organizations such as Radiating Hope and TreatSafely (NGO’s), the IAEA, companies like BrainLab, Varian and Elekta, medical volunteers and academic institutions such as NYU and Washington University. Elements of current projects include: 1) Distance training and evaluation of the quality of contouring and treatment planning, teaching treatment planning and other subjects, and troubleshooting using modern telecommunications technology in Senegal, Ghana, and Zimbabwe; 2) Assistance in the transition from 2D to 3D in Senegal and Zimbabwe; 3) Assistance in the transition from 3D to IMRT using in-house compensators in Senegal; 4) Modernizing the cancer center in Senegal and increasing safety and; 5) Training on on 3D techniques in Ghana; 6) Assisting a teaching and training radiation oncology center to be built in Zimbabwe; 7) Working with the ISEP Program in Sub-Saharan Africa; 8) Creating instructional videos on linac commissioning; 9) Working on a possible collaboration to train physicists in Nigeria. Building on past achievements, the subcommittee seeks to make a larger impact on the continent, as the number and size of projects increases and more human resources become available. The State of Medical Physics Collaborations and Projects in Latin America Sandra Guzman (Peru) The lack of Medical Physicists (MP) in many Latin American (LA) countries leads to recruitment of professionals with incomplete education. In most LA countries only one MP responsible for each Center is currently mandated. Currently there is a large disparity among MP training programs and there is significant debate about the standards of MP graduate education in many LA countries. There are no commonly recognized academic programs, not enough clinical training sites and clinical training is not typically considered as part of the MP work. Economic pressures and high workloads also impede the creation of more training centers. The increasing need of qualified MPs require establishing a coordinated system of national Education & Training Centers (ETC), to meet the international standards of education and training in Medical Physics. This shortfall calls for support of organizations such as the IOMP, AAPM, ALFIM, IAEA, etc. Examples from various LA countries, as well as some proposed solutions, will be presented. In particular, we will discuss the resources that the AAPM and its members can offer to support regional programs. The ‘Medical Imaging’ physicist in the emerging world: Challenges and opportunities - Caridad Borrás (WGNIMP Chair) While the role of radiation therapy physicists in the emerging world is reasonably well established, the role of medical imaging physicists is not. The only perceived needs in radiology departments are equipment quality control and radiation protection, tasks that can be done by a technologist or a service engineer. To change the situation, the International Basic Safety Standard, which is adopted/adapted world-wide as national radiation protection regulations, states: “For diagnostic radiological procedures and image guided interventional procedures, the requirements of these Standards for medical imaging, calibration, dosimetry and quality assurance, including the acceptance and commissioning of medical radiological equipment, are fulfilled by or under the oversight of, or with the documented advice of a medical physicist, whose degree of involvement is determined by the complexity of the radiological procedures and the associated radiation risks”. Details on how these requirements can be carried out in resource-limited settings will be described. IAEA support to medical physics in Africa and Latin America: achievements and challenges Ahmed Meghzifene (IAEA) Shortage of clinically qualified medical physicists in radiotherapy and imaging, insufficient and inadequate education and training programs, as well as a lack of professional recognition were identified as the main issues to be addressed by the IAEA. The IAEA developed a series of integrated projects aiming specifically at promoting the essential role of medical physicists in health care, developing harmonized guidelines on dosimetry and quality assurance, and supporting education and clinical training programs. The unique feature of the IAEA approach is support it provides for implementation of guidelines and education programs in Member States through its technical cooperation project. The presentation will summarize IAEA support to Latin America and Africa in the field of medical physics and will highlight how the new International Basic Safety Standards are expected to impact the medical physics practice in low and middle income countries. Learning Objectives: Learn about the shortage of qualified Medical Physicists in Africa and Latin America. Understand the reasons of this shortage. Learn about the ways to improve the situation and AAPM role in this process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A Bayesian analysis of nuclear deformation properties with Skyrme energy functionals

In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. Furthermore, the most advanced simulations of fission are currently carried out within nuclear density functional theory (DFT). In spite of being fully quantum-mechanical and rooted in the theory of nuclear forces, DFT still depends on a dozen or so parameters characterizing the energy functional. Calibrating these parameters on experimental data results in uncertainties that must be quantified for applications. This task is very challenging because of the high computational cost of DFT calculations for fission. In this paper, we use Gaussian processes to build emulators of DFT models in order to quantify and propagate statistical uncertainties of theoretical predictions for a range of nuclear deformations relevant to describing the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evaluation of Howard A. Hanson Dam Juvenile Fish Passage and Survival Study Live Fish Injury Assessment, Sensor Fish, and BioPA Modeling Tasks

The live fish injury assessment, Sensor Fish, and BioPA modeling study tasks were conducted by researchers from Pacific Northwest National Laboratory (PNNL). The four tasks were part of the larger Evaluation of Howard A. Hanson Dam (HAHD) Juvenile Fish Passage and Survival study, which had six total tasks. To achieve study objectives for each of the four tasks, field work occurred at Green Peter Dam (GPR) to evaluate the highest elevation steep slope bypass pipe, at HAHD to evaluate baseline conditions of the horseshoe tunnel, and at PNNL’s Aquatic Research Laboratory (ARL) to evaluate simulated dam passage conditions (i.e., shear forces and collision). Each of these evaluations utilized live fish injury assessment, Sensor Fish, and BioPA modeling. Live fish injury assessment and survival (tagged with and without balloon or passive integrated transponder [PIT] tags) was correlated with Sensor Fish to determine thresholds. The CFD analyses were then performed, and the computed values were compared to the corresponding measured values of Sensor Fish data. The results of the overall injury and survival of fish was also used in the validation of the CFD modeling method. Collectively, the results will aid in future modeling of fish passage at HAHD. Results from these tasks can be used by biologists, engineers, resource managers, and regional decision-makers to inform baseline conditions under current operations and the engineering design of the new FPF at HAHD. This draft report contains initial data and results from the four tasks. Table 8 1, Table 8 2, and Table 8 3, and Figure 8 1, Figure 8 2, and Figure 8 3 depict the CFD modeling findings for the GPR steep slope bypass, HAHD horseshoe tunnel, and laboratory testing. Table 8 4, Table 8 5, and Table 8 6 depict the Sensor Fish findings for the GPR steep slope bypass and HAHD horseshoe tunnel testing. The Mv values observed in the HAHD were significantly lower compared to the laboratory experiments conducted at PNNL. Currently, investigations are underway to understand the reasons for this disparity and to establish an appropriate threshold value for Mv. Survival predictions presented in the tables below should be considered preliminary and should not be used until further analyses and adjustments are completed. The next steps for modeling will include the flow regime, (i.e., density of flow regimes due to water and air mixing ) to continue to improve on the threshold value for Mv.

13 HYDRO ENERGY↗
DOE OSTI2014

Comparison of Second-Order Loads on a Semisubmersible Floating Wind Turbine: Preprint

As offshore wind projects move to deeper waters, floating platforms become the most feasible solution for supporting the turbines. The oil and gas industry has gained experience with floating platforms that can be applied to offshore wind projects. This paper focuses on the analysis of second-order wave loading on semisubmersible platforms. Semisubmersibles, which are being chosen for different floating offshore wind concepts, are particularly prone to slow-drift motions. The slack catenary moorings usually result in large natural periods for surge and sway motions (more than 100 s), which are in the range of the second-order difference-frequency excitation force. Modeling these complex structures requires coupled design codes. Codes have been developed that include turbine aerodynamics, hydrodynamic forces on the platform, restoring forces from the mooring lines, flexibility of the turbine, and the influence of the turbine control system. In this paper two different codes are employed: FAST, which was developed by the National Renewable Energy Laboratory, and aNySIM, which was developed by the Maritime Research Institute Netherlands. The hydrodynamic loads are based on potential-flow theory, up to the second order. Hydrodynamic coefficients for wave excitation, radiation, and hydrostatic forces are obtained with two different panel codes, WAMIT (developed by the Massachusetts Institute of Technology) and DIFFRAC (developed by MARIN). The semisubmersible platform, developed for the International Energy Agency Wind Task 30 Offshore Code Comparison Collaboration Continuation project is used as a reference platform. Irregular waves are used to compare the behavior of this platform under slow-drift excitation loads. The results from this paper highlight the effects of these loads on semisubmersible-type platforms, which represent a promising solution for the commercial development of the offshore deepwater wind resource.

17 WIND ENERGY↗