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DOE OSTI2024

Understanding and controlling water-organic co-transport in amorphous microporous materials

The transport of molecules in microporous material is a significant and active area of research in separation applications. The movement of vapor/liquid molecules in a high-loading condition in microporous spaces is especially challenging to interrogate. This project aims to understand and control the transport of complex water and organic solvent mixtures in varying structures of microporous carbon molecular sieve (CMS) and activated carbon membranes. Modeling of transport behavior in such carbonaceous samples using computational modeling is difficult due to their amorphous structure. Therefore, this research intends to study the transport mechanism of water-organic mixtures by experimentally revealing fundamental transport properties, such as guest sorption amounts as well as diffusion and permeation rates. Considering the different size and guest-host affinity of water and organic solvent molecules, the objective of this research is to understand the structural conditions within the ultramicropores and micropores that generate different types of molecular transport and selection mechanisms within such complex systems. Carbonaceous materials are developed using tailored pyrolysis techniques to pyrolyze polymeric precursors, including polyvinylidene chloride (PVDC),polyvinylidene fluoride (PVDF), polymer of intrinsic microporosity (PIM) -1, and fully aromatic polyamide. The initial stage of the research will focus on the microscopic diffusion and sorption studies of pure component water, xylene isomers, and n,n- dimethylformamide within various carbons. Additional structural investigation on CMS, such as gas physisorption and neutron scattering studies, will be executed to gain deeper insight into these structure-transport relationships. Scanning electron microscopy and X-ray photoelectron microscopy are also used to further characterize these materials. The research will progress to probe mutual diffusion of complex water-organic mixtures within various CMS microstructures. Competitive sorption and permeation studies of the binary mixtures in different microstructural CMS will be followed. The obtained binary mixture transport parameters were used to predict binary water-organic mixtures transport.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures

A paradigm shift in chemical risk assessment is emphasizing mixture testing over single compound analysis, eliminating animal testing, and adopting advanced modeling approaches to understand mixture activity profiles. However, existing computational models largely focus on single chemicals, with few effective solutions for modeling complex mixtures that account for synergistic or antagonistic effects and multiple Modes of Action (MoA). Conventional methods like concentration addition (CA) and independent action (IA) are insufficient for this task as they are designed for simplistic interactions and struggle to account for the dynamic and multifaceted nature of chemical mixtures, such as overlapping MoA and non-linear interactions. Finch offers a novel approach utilizing deep learning (DL) embeddings and multi-task quantitative structure-activity relationship (QSAR) models to improve chemical exposure prediction. By leveraging molecular descriptors, physiochemical properties, and large language model (LLM) embeddings from SMILES inputs, Finch preserves critical information in a latent space thereby enhancing predictive accuracy. The multi-task learning aspect of Finch is highly advantageous, as it simultaneously optimizes multiple loss functions, leveraging all available data across tasks to develop generalized representations that effectively capture complex ingredient interactions within mixtures.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1975

Impact of remote sensing upon the planning, management, and development of water resources

Principal water resources users were surveyed to determine the impact of remote data streams on hydrologic computer models. Analysis of responses demonstrated that: most water resources effort suitable to remote sensing inputs is conducted through federal agencies or through federally stimulated research; and, most hydrologic models suitable to remote sensing data are federally developed. Computer usage by major water resources users was analyzed to determine the trends of usage and costs for the principal hydrologic users/models. The laws and empirical relationships governing the growth of the data processing loads were described and applied to project the future data loads. Data loads for ERTS CCT image processing were computed and projected through the 1985 era.

Castruccio, P. A.↗

NASA NTRS1991

Non-isotropic turbulence effects on spray combustion

A numerical model for the prediction of local properties of statistically stationary spray-combusting flows is evaluated by comparison with experimental data. To appraise the relative performance of turbulence models, computations were carried out by the k-epsilon model and the algebraic stress model. The present numerical results show the qualitative agreement with experimental data. In terms of overall local flow properties, the algebraic stress model improves a degree of conformity to the experimental data due to its ability to introduce the nonisotropic turbulence effects. Two swirl numbers are considered to investigate the influence of swirl on the droplet evaporation and trajectories, and the effects of droplet/turbulence interactions in flow properties. It is found that the large swirl produces a higher evaporationn rate, and more intensive turbulent mixing and burning. The discrepancies observed in the results are attributed mainly to uncertainties in the initial spray size and velocity distributions, the droplet/wall impingement interaction, the combustion model with the fast chemistry and the turbulence models dealing with the strong streamline curvature and complex interactions between the dispersed droplets and the continuous gas-phase flows.

Kim, Y. M.↗

NASA NTRS1992

View generated database

This document represents the final report for the View Generated Database (VGD) project, NAS7-1066. It documents the work done on the project up to the point at which all project work was terminated due to lack of project funds. The VGD was to provide the capability to accurately represent any real-world object or scene as a computer model. Such models include both an accurate spatial/geometric representation of surfaces of the object or scene, as well as any surface detail present on the object. Applications of such models are numerous, including acquisition and maintenance of work models for tele-autonomous systems, generation of accurate 3-D geometric/photometric models for various 3-D vision systems, and graphical models for realistic rendering of 3-D scenes via computer graphics.

Downward, James G.↗

NASA NTRS1999

Performance of the MIR Cooperative Solar Array After 2.5 Years in Orbit

The Mir Cooperative Solar Array (MCSA) was developed jointly by the United States and Russia to produce 6 kW of power for the Russian space station Mir. Four, multi-orbit test sequences were executed between June 1996 and December 1998 to measure MCSA electrical performance. A dedicated Fortran computer code was developed to analyze the detailed thermal-electrical performance of the MCSA. The computational performance results compared very favorably with the measured flight data in most cases. Minor performance degradation was detected in one current generating section of the MCSA. Yet overall, the flight data indicated the MCSA was meeting and exceeding performance expectations. There was no precipitous performance loss due to contamination or other causes after 2.5 years of operation. In this paper, we review the MCSA flight electrical performance tests, data and computational modeling and discuss findings from data comparisons with the computational results.

Kerslake, Thomas W.↗

NASA NTRS1998

The Applicability of Jet-Shear-Layer Mixing and Effervescent Atomization for Low-NO(x) Combustors

An investigation has been conducted to develop appropriate technologies for a low-NO(x), liquid-fueled combustor. The combustor incorporates an effervescent atomizer used to inject fuel into a premixing duct. Only a fraction of the combustion air is used in the premixing process. This fuel-rich mixture is introduced into the remaining combustion air by a rapid jet-shear-layer mixing process involving radial fuel-air jets impinging on axial air jets in the primary combustion zone. Computational modeling was used as a tool to facilitate a parametric analysis appropriate to the design of an optimum low-NO(x) combustor. A number of combustor configurations were studied to assess the key combustor technologies and to validate the three-dimensional modeling code. The results from the experimental testing and computational analysis indicate a low-NO(x) potential for the jet-shear-layer combustor. Key features found to affect NOx emissions are the primary combustion zone fuel-air ratio, the number of axial and radial jets, the aspect ratio and radial location of the axial air jets, and the radial jet inlet hole diameter. Each of these key parameters exhibits a low-NO(x) point from which an optimized combustor was developed Also demonstrated was the feasibility of utilizing an effervescent atomizer for combustor application. Further developments in the jet-shear-layer mixing scheme and effervescent atomizer design promise even lower NO(x) with high combustion efficiency.

Colantonio, R. O.↗

NASA NTRS2004

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

The PI (Cranmer) and Co-I (A. van Ballegooijen) made substantial progress toward the goal of producing a unified model of the basic physical processes responsible for solar wind acceleration. The approach outlined in the original proposal comprised two complementary pieces: (1) to further investigate individual physical processes under realistic coronal and solar wind conditions, and (2) to extract the dominant physical effects from simulations and apply them to a 1D model of plasma heating and acceleration. The accomplishments in Year 2 are divided into these two categories: 1a. Focused Study of Kinetic Magnetohydrodynamic (MHD) Turbulence. lb. Focused Study of Non - WKB Alfven Wave Rejection. and 2. The Unified Model Code. We have continued the development of the computational model of a time-study open flux tube in the extended corona. The proton-electron Monte Carlo model is being tested, and collisionless wave-particle interactions are being included. In order to better understand how to easily incorporate various kinds of wave-particle processes into the code, the PI performed a detailed study of the so-called "Ito Calculus", i.e., the mathematical theory of how to update the positions of particles in a probabilistic manner when their motions are governed by diffusion in velocity space.

Cranmer, Steven R.↗

NASA NTRS2001

A forward model-based validation of cardiovascular system identification

We present a theoretical evaluation of a cardiovascular system identification method that we previously developed for the analysis of beat-to-beat fluctuations in noninvasively measured heart rate, arterial blood pressure, and instantaneous lung volume. The method provides a dynamical characterization of the important autonomic and mechanical mechanisms responsible for coupling the fluctuations (inverse modeling). To carry out the evaluation, we developed a computational model of the cardiovascular system capable of generating realistic beat-to-beat variability (forward modeling). We applied the method to data generated from the forward model and compared the resulting estimated dynamics with the actual dynamics of the forward model, which were either precisely known or easily determined. We found that the estimated dynamics corresponded to the actual dynamics and that this correspondence was robust to forward model uncertainty. We also demonstrated the sensitivity of the method in detecting small changes in parameters characterizing autonomic function in the forward model. These results provide confidence in the performance of the cardiovascular system identification method when applied to experimental data.

NASA Discipline Cardiopulmonary↗

NASA NTRS1999

Technique Developed for Optimizing Traveling-Wave Tubes

A traveling-wave tube (TWT) is an electron beam device that is used to amplify electromagnetic communication waves at radio and microwave frequencies. TWT s are critical components in deep-space probes, geosynchronous communication satellites, and high-power radar systems. Power efficiency is of paramount importance for TWT s employed in deep-space probes and communications satellites. Consequently, increasing the power efficiency of TWT s has been the primary goal of the TWT group at the NASA Lewis Research Center over the last 25 years. An in-house effort produced a technique (ref. 1) to design TWT's for optimized power efficiency. This technique is based on simulated annealing, which has an advantage over conventional optimization techniques in that it enables the best possible solution to be obtained (ref. 2). A simulated annealing algorithm was created and integrated into the NASA TWT computer model (ref. 3). The new technique almost doubled the computed conversion power efficiency of a TWT from 7.1 to 13.5 percent (ref. 1).

Wilson, Jeffrey D.↗

NASA NTRS2011

Reduced Pressure Cabin Testing of the Orion Atmosphere Revitalization Technology

An amine-based carbon dioxide (CO2) and water vapor sorbent in pressure-swing regenerable beds has been developed by Hamilton Sundstrand and baselined for the Atmosphere Revitalization System for moderate duration missions of the Orion Multipurpose Crew Vehicle. In previous years at this conference, reports were presented on extensive Johnson Space Center testing of this technology in a sea-level pressure environment with simulated and actual human metabolic loads in both open and closed-loop configurations. In 2011, the technology was tested in an open cabin-loop configuration at ambient and two sub-ambient pressures to compare the performance of the system to the results of previous tests at ambient pressure. The testing used a human metabolic simulator with a different type of water vapor generation than previously used, which added some unique challenges in the data analysis. This paper summarizes the results of: baseline and some matrix testing at all three cabin pressures, increased vacuum regeneration line pressure with a high metabolic load, a set of tests studying CO2 and water vapor co-adsorption effects relative to model-predicted performance, and validation tests of flight program computer model predictions with specific operating conditions.

Button, Amy↗

NASA NTRS2013

Reduced Pressure Cabin Testing of the Orion Atmosphere Revitalization Technology

Button, Amy↗

NASA NTRS2013

Reduced Pressure Cabin Testing of the Orion Atmosphere Revitalization Technology

An amine-based carbon dioxide (CO2) and water vapor sorbent in pressure-swing regenerable beds has been developed by United Technologies Corp. Aerospace Systems (UTAS, formerly Hamilton Sundstrand) and baselined for the Atmosphere Revitalization System for moderate duration missions of the Orion Multipurpose Crew Vehicle (MPCV). In previous years at this conference, reports were presented on extensive Johnson Space Center testing of this technology in a sea-level pressure environment with simulated and actual human metabolic loads in both open and closed-loop configurations. In 2011, the technology was tested in an open cabin-loop configuration at ambient and two sub-ambient pressures to compare the performance of the system to the results of previous tests at ambient pressure. The testing used a human metabolic simulator with a different type of water vapor generation than previously used, which added some unique challenges in the data analysis. This paper summarizes the results of: baseline and some matrix testing at all three cabin pressures, increased vacuum regeneration line pressure testing with a high metabolic load, a set of tests studying CO2 and water vapor co-adsorption effects relative to model-predicted performance, and validation tests of flight project computer model predictions with specific operating conditions.

Button, Amy B.↗

NASA NTRS2018

Polymer Matrix Composites Fabrication and Testing

This project involves two separate processes for fabricating carbon fiber composite parts using Hexcel’s RTM6 resin system and Kaneka’s IR-6070 toughened resin system to impregnate carbon fiber tow and weave. These two resins were chosen to model microcracking in parts using RTM6 compared to parts using IR-6070. Plies of the composites were made by painting resin onto 8 harness satin weave or impregnating IM7 12k tow in a prepregging machine. Plies were consolidated using an out-of-autoclave oven or a heat press. Fabrication of the composite parts were conducted with the end goal of sending the composites to be tested and modeled for microcracking. The data will be used for computer modeling in the future.

Miller, Sandi↗

NASA NTRSDate not supplied

Autogenous Pressurization of a Cryogenic Tank Using Computational Fluid Dynamics

Well-validated simulation tools can be used to predict long-term storage and transfer of cryogenic propellants, which are essential to NASA’s mission plan to return to the Moon and continue to Mars. Autogenous pressurization of propellant tanks is used to supply rocket engine turbopumps with pressurized liquid fuel and oxidizer, preventing cavitation. Additionally, autogenous pressurization can be used to pressurize propellant tanks to support on-orbit propellant transfer. In lieu of expensive tests conducted on-orbit, accurate predictive computational models of these processes can be used to reduce system and propellant mass as well as mission risk. Using simulation tools also reduces the cost of analyzing and developing this technology. This study presents a multiphase computational fluid dynamics model capable of simulating autogenous pressurization of a large cryogenic tank using the commercial code STAR-CCM+. Experimental data from a full-scale tank pressurization test under terrestrial gravity is compared to simulation results using transient error metrics. Comparisons show good agreement and give confidence in using these and other validated simulation tools to develop cryogenic pressurization systems.

Cryogenics↗

NASA NTRSDate not supplied

Autogenous Pressurization of a Cryogenic Tank using Computational Fluid Dynamics

cryogenics↗

DOE OSTI2021

Initial Developments in Modeling Graphite Behavior

Graphite is used in High Temperature Reactor designs as a moderator, reflector and core material responsible for protecting the fuel and maintaining structural stability. From a safety perspective, it is imperative to be able to predict how graphite will behave under reactor operating conditions which may compromise the core’s structural integrity or fuel’s safety performance. The following report summarizes recent modeling work undertaken at Idaho National Laboratory which focuses on graphite degradation behavior. One phenomenon which is explored in this report and can cause significant degradation to graphite properties is oxidation. Oxidation behavior in graphite is highly temperature dependent. At low temperatures, oxygen can fully penetrate a component and cause a homogeneous damage profile. At high temperatures, only the graphite near the surface of a component is affected. Understanding and modeling this temperature dependence is essential to predicting graphite behavior. In this report, three graphite models are discussed. The first model is used to investigate strength loss after low temperature oxidation. It does this by generating an approximate graphite microstructure then determining the required load to cause crack propagation. It has been shown that the model reproduces the quasi brittle stress versus strain relationship observed in graphite. Strength loss results from the model are shown to match experimental values. The second model investigates strength loss under high temperature oxidation conditions. This model is more applicable to full scale graphite components where the oxidation damage is often inhomogeneous throughout a component. The third model computes stresses in graphite under reactor conditions. Specifically, the model incorporates the effect of creep, irradiation dose, thermal strains, and oxidation in order to predict internal stresses in a component. All of these models are implemented in the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open source, parallel finite element framework.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1980

A radiative transfer model for remote sensing of laser induced fluorescence of phytoplankton in non-homogeneous turbid water

A radiative transfer computer model was developed to characterize the total flux of chlorophyll a fluoresced or backscattered photons when laser radiation is incident on turbid water that contains a non-homogeneous suspension of inorganic sediments and phytoplankton. The radiative transfer model is based on the Monte Carlo technique and assumes that: (1) the aquatic medium can be represented by a stratified concentration profile; and (2) that appropriate optical parameters can be defined for each layer. The model was designed to minimize the required computer resources and run time. Results are presented for an anacystis marinus culture.

Venable, D. D.↗