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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 1,459 records · Page 81

Quantitative cross-species translators of cardiac myocyte electrophysiology: Model training, experimental validation, and applications

Animal experimentation is key in the evaluation of cardiac efficacy and safety of novel therapeutic compounds. However, interspecies differences in the mechanisms regulating excitation-contraction coupling can limit the translation of experimental findings from animal models to human physiology and undermine the assessment of drugs’ efficacy and safety. Here, we built a suite of translators for quantitatively mapping electrophysiological responses in ventricular myocytes across species. We trained these statistical operators using a broad dataset obtained by simulating populations of our biophysically detailed computational models of action potential and Ca 2+ transient in mouse, rabbit, and human. We then tested our translators against experimental data describing the response to stimuli, such as ion channel block, change in beating rate, and β-adrenergic challenge. We demonstrate that this approach is well suited to predicting the effects of perturbations across different species or experimental conditions and suggest its integration into mechanistic studies and drug development pipelines.

60 APPLIED LIFE SCIENCES↗

On the validity and limitations of 1D model for heat and mass transfer performance evaluation in a multilayer binder-free desiccant dehumidifier: isothermal dehumidification with internal cooling

Efficient humidity control is essential for maintaining indoor thermal comfort, yet conventional vapor-compression-based dehumidifiers are energy-intensive. Employing separate sensible and latent cooling through desiccant-coated heat exchangers (DCHEs) combined with evaporative coolers offers energy savings of up to 80 % compared to conventional systems. However, the dehumidification performance of DCHEs remains limited due to the use of polymer binders for coating desiccant materials onto heat exchange surfaces. In our previous study, we developed a multilayer fixed-bed binder-free desiccant dehumidifier (MFBDD) that demonstrated high dehumidification capacity and low pressure drop compared to rotary desiccant wheels. Nevertheless, its potential for further enhancement through internal cooling and the use of step-shaped adsorption isotherms has not been explored. In this study, a physics-based one-dimensional (1D) transient model is developed and validated to capture the coupled heat and mass transfer processes in the MFBDD and extended to simulate internal cooling using a high-capacity composite metal–organic framework, MIL-101/GO-6 (water uptake ≈1.6 g/g within 35–47 % RH). The model enables detailed analysis of local air and bed temperature dynamics and quantifies how internal cooling affects the dehumidification performance under a wide range of operating conditions. Results show that integrating internal cooling and using MIL-101/GO-6 enhance mass adsorbed, moisture removal capacity, and dehumidification effectiveness by 50 %–99 % compared with the M.S. Gel baseline. The study further reveals that achieving near-isothermal operation requires simultaneous enhancement of the convective heat transfer coefficient and heat exchange surface area. In conclusion, this work provides the first detailed physical insight into the interplay between internal cooling and step-shaped isotherms in a binder-free desiccant device and establishes a validated modeling framework for scaling up and system-level performance evaluation of next-generation energy-efficient dehumidification systems.

Heat and mass transfer↗

Validating agent based models through virtual worlds.

As the US continues its vigilance against distributed, embedded threats, understanding the political and social structure of these groups becomes paramount for predicting and dis- rupting their attacks. Agent-based models (ABMs) serve as a powerful tool to study these groups. While the popularity of social network tools (e.g., Facebook, Twitter) has provided extensive communication data, there is a lack of ne-grained behavioral data with which to inform and validate existing ABMs. Virtual worlds, in particular massively multiplayer online games (MMOG), where large numbers of people interact within a complex environ- ment for long periods of time provide an alternative source of data. These environments provide a rich social environment where players engage in a variety of activities observed between real-world groups: collaborating and/or competing with other groups, conducting battles for scarce resources, and trading in a market economy. Strategies employed by player groups surprisingly re ect those seen in present-day con icts, where players use diplomacy or espionage as their means for accomplishing their goals. In this project, we propose to address the need for ne-grained behavioral data by acquiring and analyzing game data a commercial MMOG, referred to within this report as Game X. The goals of this research were: (1) devising toolsets for analyzing virtual world data to better inform the rules that govern a social ABM and (2) exploring how virtual worlds could serve as a source of data to validate ABMs established for analogous real-world phenomena. During this research, we studied certain patterns of group behavior to compliment social modeling e orts where a signi cant lack of detailed examples of observed phenomena exists. This report outlines our work examining group behaviors that underly what we have termed the Expression-To-Action (E2A) problem: determining the changes in social contact that lead individuals/groups to engage in a particular behavior. Results from our work indicate that virtual worlds have the potential for serving as a proxy in allocating and populating behaviors that would be used within further agent-based modeling studies.

Lakkaraju, Kiran↗

Radiation Damage in Nuclear Fuel for Advanced Burner Reactors: Modeling and Experimental Validation

The consortium has completed its existence and we are here highlighting work and accomplishments. As outlined in the proposal, the objective of the work was to advance the theoretical understanding of advanced nuclear fuel materials (oxides) toward a comprehensive modeling strategy that incorporates the different relevant scales involved in radiation damage in oxide fuels. Approaching this we set out to investigate and develop a set of directions: 1) Fission fragment and ion trajectory studies through advanced molecular dynamics methods that allow for statistical multi-scale simulations. This work also includes an investigation of appropriate interatomic force fields useful for the energetic multi-scale phenomena of high energy collisions; 2) Studies of defect and gas bubble formation through electronic structure and Monte Carlo simulations; and 3) an experimental component for the characterization of materials such that comparisons can be obtained between theory and experiment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Validation of RANS Models for Predicting Bypass Flow in Prismatic VHTRs

In prismatic Very-High Temperature Reactors (VHTRs), gaps occur between neighboring fuel assemblies referred to as bypass gaps. This work aims to measure the flow distribution between the bypass gaps between neighboring assemblies and the coolant channels within the assemblies. Computational fluid dynamics (CFD) was done using Reynolds-Averaged Navier Stokes (RANS) modeling in STAR-CCM+ to assess the ability of RANS models to accurately capture this phenomena. The RANS results were compared to experimental worked performed by Seoul National University (SNU) and Korea Atomic Energy Research Institute (KAERI) for validation. The CFD results showed good comparison with the experimental data available from SNU and flow split was characterized for multiple configurations, inlet mass flow rates, and bypass gap sizes.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Modeling Framework and Validation of a Smart Grid and Demand Response System for Wind Power Integration

Electricity generation from wind power and other renewable energy sources is increasing, and their variability introduces new challenges to the power system. The emergence of smart grid technologies in recent years has seen a paradigm shift in redefining the electrical system of the future, in which controlled response of the demand side is used to balance fluctuations and intermittencies from the generation side. This paper presents a modeling framework for an integrated electricity system where loads become an additional resource. The agent-based model represents a smart grid power system integrating generators, transmission, distribution, loads and market. The model incorporates generator and load controllers, allowing suppliers and demanders to bid into a Real-Time Pricing (RTP) electricity market. The modeling framework is applied to represent a physical demonstration project conducted on the Olympic Peninsula, Washington, USA, and validation simulations are performed using actual dynamic data. Wind power is then introduced into the power generation mix illustrating the potential of demand response to mitigate the impact of wind power variability, primarily through thermostatically controlled loads. The results also indicate that effective implementation of Demand Response (DR) to assist integration of variable renewable energy resources requires a diversity of loads to ensure functionality of the overall system.

Demand Response↗

Validating pyORBIT for Modeling Beam Dynamics in the IOTA Ring

The Integrable Optics Test Accelerator (IOTA) ring is a new Fermilab facility dedicated to beam physics experiments, currently operating with 150 MeV electrons. Space charge effects are expected to be significant when it operates with 2.5 MeV protons. In this contribution, we present results of a suite of validation tests of PyORBIT, a PICstyle space charge code. Single particle dynamics of quasiintegrable optics using an octupole string in IOTA is compared with MADX, and shown to be in good agreement. Requirements for the convergence of space charge computations are systematically established and when possible, tests involving space charge are compared with theoretical predictions.

Li, Runze↗

CFD Model Development and validation for High Temperature Gas Cooled Reactor Cavity Cooling System (RCCS) Applications

The Reactor Cavity Cooling Systems (RCCS) is a passive safety system that will be incorporated in the VTHR design. The system was designed to remove the heat from the reactor cavity and maintain the temperature of structures and concrete walls under desired limits during normal operation (steady-state) and accident scenarios. A small scale (1:23) water-cooled experimental facility was scaled, designed, and constructed in order to study the complex thermohydraulic phenomena taking place in the RCCS during steady-state and transient conditions. The facility represents a portion of the reactor vessel with nine stainless steel coolant risers and utilizes water as coolant. The facility was equipped with instrumentation to measure temperatures and flow rates and a general verification was completed during the shakedown. A model of the experimental facility was prepared using RELAP5-3D and simulations were performed to validate the scaling procedure. The experimental data produced during the steady-state run were compared with the simulation results obtained using RELAP5-3D. The overall behavior of the facility met the expectations. The facility capabilities were confirmed to be very promising in performing additional experimental tests, including flow visualization, and produce data for code validation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Prospective Validation of a High Dimensional Shape Model for Organ Motion in Intact Cervical Cancer

Purpose: Validated models are needed to justify strategies to define planning target volumes (PTVs) for intact cervical cancer used in clinical practice. Our objective was to independently validate a previously published shape model, using data collected prospectively from clinical trials. Methods and Materials: We analyzed 42 patients with intact cervical cancer treated with daily fractionated pelvic intensity modulated radiation therapy and concurrent chemotherapy in one of 2 prospective clinical trials. We collected online cone beam computed tomography (CBCT) scans before each fraction. Clinical target volume (CTV) structures from the planning computed tomography scan were cast onto each CBCT scan after rigid registration and manually redrawn to account for organ motion and deformation. We applied the 95% isodose cloud from the planning computed tomography scan to each CBCT scan and computed any CTV outside the 95% isodose cloud. The primary aim was to determine the proportion of CTVs that were encompassed within the 95% isodose volume. A 1-sample t test was used to test the hypothesis that the probability of complete coverage was different from 95%. We used mixed-effects logistic regression to assess effects of time and patient variability. Results: The 95% isodose line completely encompassed 92.3% of all CTVs (95% confidence interval, 88.3%-96.4%), not significantly different from the 95% probability anticipated a priori (P=.19). The overall proportion of missed CTVs was small: the grand mean of covered CTVs was 99.9%, and 95.2% of misses were located in the anterior body of the uterus. Time did not affect coverage probability (P=.71). Conclusions: With the clinical implementation of a previously proposed PTV definition strategy based on a shape model for intact cervical cancer, the probability of CTV coverage was high and the volume of CTV missed was low. This PTV expansion strategy is acceptable for clinical trials and practice; however, we recommend daily image guidance to avoid systematic large misses in select patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Multiscale modeling and experimental validation for nanochannel depth control in atomic force microscopy-based nanofabrication

Nanochannels are essential features of many microelectronic and biomedical devices. To date, the most commonly employed method to fabricate these nanochannels is atomic force microscopy (AFM). However, there is presently a very poor understanding on the fundamental principles underlying this process, which limits its reliability and controllability. In this study, we present a comprehensive multiscale model by incorporating strain gradient plasticity and strain gradient elasticity theories, which can predict nanochannel depths during AFM-based nanofabrication. The modeling results are directly verified with experiments performed on Cu and Pt substrates. As this model can also be extended to include many additional conditions, it has broad applicability in a wide range of AFM-based nanofabrication applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Reduced-order condensed-phase kinetic models for polyethylene, polypropylene and polystyrene thermochemical recycling

Thermochemical recycling of plastic waste (PW) into chemicals and energy vectors requires coupling particle and reactor-scale simulations to accurate condensed phase pyrolysis mechanisms for each constituent. This work proposes a methodology to derive reduced-order condensed-phase kinetic models from validated semi-detailed kinetic mechanisms. Two types of kinetic models are obtained for polyethylene (PE), polypropylene (PP) and polystyrene (PS): reduced semi-detailed models and multi-step fully lumped ones. These families offer different compromises between accuracy and computational cost. The former employ 50–100 gas + liquid species and describe both the radical degradation and the detailed carbon distribution of the products. Conversely, the latter involves 5–10 species per polymer tracking only the main petroleum cuts. The kinetic mechanisms are complemented by the definition of thermochemical properties of gas, liquid, and solid-phase species, accounting for phase-transitions through pseudo-chemical reactions. Model validations are performed by comparison with experimental data and the original semi-detailed mechanisms in terms of mass loss, heat fluxes and product distribution profiles. The resulting CHEMKIN-like condensed-phase models are attached as Supplementary Material and as a GitHub repository. Extending the proposed approach to other polymers and coupling it with existing subsets in the CRECK kinetic framework (e.g., biomass, PVC, PET) offers a powerful tool to model thermochemical recycling of PW and biomass/PW mixtures.

kinetics↗

A novel methodology to integrate outcomes regarding perioperative pain experience into a composite score: Prediction model development and validation

Abstract Background An integrated score that globally assesses perioperative pain experience and rationally weights each component has not yet been developed. Methods A development dataset specific to adult Chinese patients undergoing orthopaedic surgery was obtained from PAIN OUT (1985 qualified patients of 2244). A more recent validation dataset obeying the same conditions was obtained from the Chinese Anaesthesia Shared‐database Platform (1004 qualified patients of 1032). Outcomes were assessed using the International Pain Outcomes Questionnaire (IPO‐Q), which comprises key patient‐level outcomes of perioperative pain management, including pain experience and perceptions of care. Using principal component analysis and regression models, a composite score (CS) was inferred to integrate pain experience. The discrimination of the CS for dissatisfaction and desire for more pain treatment was compared with that of the worst pain score. Results A CS was developed from the 12 items of the IPO‐Q regarding pain experience. The weight for calculating the CS was worst pain 11, least pain 17, time spent in severe pain 11, interference with activity in bed 9, interference with breathing deeply or coughing 10, interference with sleep 9, anxiety 12, helplessness 12, nausea 0, drowsiness 2, itch 5 and dizziness 2. In external validation, the CS indicated superior discrimination to the worst pain in predicting dissatisfaction ( p < 0.001) and desire for more pain treatment ( p < 0.001). Conclusions This study introduced a methodology to integrate outcomes regarding perioperative pain experience into a CS, which was based on the weight of each item. Significance This novel methodology sheds additional light on the riveting issue of carefully integrating several measures into a composite endpoint, which may be useful for quality improvement purposes when addressing the impact of a change in clinical practice.

Jiang, Bailin↗

Validation of an inverse model of zone air heat balance

Our work introduces the validation method and results of an inverse model of zone air heat balance. The inverse model, implemented in EnergyPlus and published in a previous article [1], calculates highly uncertain model parameters such as internal thermal mass and infiltration airflow by inversely solving the zone air heat balance equation using the easy-to-measure zone air temperature data. The paper provides technical details of validation from the experiments using LBNL's Facility for Low Energy eXperiment in Buildings (FLEXLAB) that measures zone air temperature under the controlled experiment of two levels of internal mass and four levels of infiltration airflow. The simulation results of the zone infiltration airflow and internal thermal mass from the inverse model agree well with the measured data from the FLEXLAB experiments. The validated inverse model in EnergyPlus can be utilized to enhance the energy modeling of existing buildings that enables energy performance assessments for energy efficiency improvements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Validation Data and Model Development for Fuel Assembly Response to Seismic Loads

Vibrations are inherently present in nuclear reactors, especially in cores and steam generators of pressurized water reactors (PWR). They can have significant effects on local heat transfer and wear and tear in the reactor and often set safety margins. The simulation of these multiphysics phenomena from first principles requires the coupling of several codes, which is one the most challenging tasks in modern computer simulation. Here an ambitious multiphysics multidisciplinary validation campaign is conducted. It relied on an integrated team of experimentalists and code developers to acquire benchmark and validation data for fluid-structure interaction codes. Data are focused on PWR fuel bundle behavior during seismic transients.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

WEC3: Wave Energy Converter Code Comparison Project: Preprint

This paper describes the recently launched Wave Energy Converter Code Comparison (WEC3) project and present preliminary results from this effort. The objectives of WEC3 are to verify and validate numerical modelling tools that have been developed specifically to simulate wave energy conversion devices and to inform the upcoming IEA OES Annex VI Ocean Energy Modelling Verification and Validation project. WEC3 is divided into two phases. Phase 1 consists of a code-to-code verification and Phase II entails code-to-experiment validation. WEC3 focuses on mid-fidelity codes that simulate WECs using time-domain multibody dynamics methods to model device motions and hydrodynamic coefficients to model hydrodynamic forces. Consequently, high-fidelity numerical modelling tools, such as Navier-Stokes computational fluid dynamics simulation, and simple frequency domain modelling tools were not included in the WEC3 project.

16 TIDAL AND WAVE POWER↗

Validated Competing Event Model for the Stage I-II Endometrial Cancer Population

Purpose/Objectives(s): Early-stage endometrial cancer patients are at higher risk of noncancer mortality than of cancer mortality. Competing event models incorporating comorbidity could help identify women most likely to benefit from treatment intensification. Methods and Materials: 67,397 women with stage I-II endometrioid adenocarcinoma after total hysterectomy diagnosed from 1988 to 2009 were identified in Surveillance, Epidemiology, and End Results (SEER) and linked SEER-Medicare databases. Using demographic and clinical information, including comorbidity, we sought to develop and validate a risk score to predict the incidence of competing mortality. Results: In the validation cohort, increasing competing mortality risk score was associated with increased risk of noncancer mortality (subdistribution hazard ratio [SDHR], 1.92; 95% confidence interval [CI], 1.60-2.30) and decreased risk of endometrial cancer mortality (SDHR, 0.61; 95% CI, 0.55-0.78). Controlling for other variables, Charlson Comorbidity Index (CCI) = 1 (SDHR, 1.62; 95% CI, 1.45-1.82) and CCI >1 (SDHR, 3.31; 95% CI, 2.74-4.01) were associated with increased risk of noncancer mortality. The 10-year cumulative incidences of competing mortality within low-, medium-, and high-risk strata were 27.3% (95% CI, 25.2%-29.4%), 34.6% (95% CI, 32.5%-36.7%), and 50.3% (95% CI, 48.2%-52.6%), respectively. With increasing competing mortality risk score, we observed a significant decline in omega (ω), indicating a diminishing likelihood of benefit from treatment intensification. Conclusion: Comorbidity and other factors influence the risk of competing mortality among patients with early-stage endometrial cancer. Competing event models could improve our ability to identify patients likely to benefit from treatment intensification.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Coupling Warm Rain With an Eddy Diffusivity/Mass Flux Parameterization: 1. Model Description and Validation

A new version of the stochastic multiplume Jet Propulsion Laboratory Eddy-Diffusivity/Mass-Flux (JPL-EDMF) parameterization which consistently couples the simplified Khairoutdinov and Kogan (2000), https://doi.org/10.1175/1520-0493(2000)128<0229:ANCPPI>2.0.CO;2, warm phase cloud microphysical parameterization with the parameterization of cloud macrophysical and subgrid scale dynamical processes is described. The new parameterization combines the EDMF approach with an assumed shape of a joint probability density function of thermodynamic and kinematic variables which provide the basis for the computation of all parameterized processes. As far as we are aware this is the first attempt to consistently couple all of these parameterized processes in the EDMF framework. This paper is part one of a two paper series. Here, the JPL-EDMF parameterization is described and benchmark simulations of precipitating stratocumulus and cumulus convection are performed in a single-column-model framework. The parameterization results compare favorably to the reference large-eddy-simulation results. In the second part (Smalley et al., 2022, https://doi.org/10.1029/2021MS002729) the JPL-EDMF parameterization is validated for a wide range of observation-based scenarios covering the continuous transition from subtropical stratocumulus to cumulus convection derived from global reanalysis, and parameterization uncertainties are studied in detail.

54 ENVIRONMENTAL SCIENCES↗