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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Computational Modeling of Exciton-Bath Hamiltonians for Light Harvesting 2 and Light Harvesting 3 Complexes of Purple Photosynthetic Bacteria at Room Temperature

Light harvesting 2 (LH2) complex is the primary component of the photosynthetic unit of purple bacteria that is responsible for harvesting and relaying excitons. The electronic absorption line shape of LH2 contains two major bands at 800 and 850 nm wavelength regions. Under low light conditions, some species of purple bacteria replace LH2 with light harvesting 3 (LH3), a variant form with almost the same structure as the former but with distinctively different spectral features. The major difference between the absorption line shapes of LH2 and LH3 is the shift of the 850 nm band of the former to a new 820 nm region. The microscopic origin of this difference has been the subject of some theoretical/computational investigations. However, the genuine molecular level source of such a difference is not clearly understood yet. This work reports a comprehensive computational study of LH2 and LH3 complexes so as to clarify different molecular level features of LH2 and LH3 complexes and to construct simple exciton-bath models with a common form. All-atomistic molecular dynamics simulations of both LH2 and LH3 complexes provide detailed molecular level structural differences of bacteriochlorophylls (BChls) in the two complexes, in particular, in their patterns of hydrogen bonding (HB) and torsional angles of the acetyl group. Time-dependent density functional theory calculation of the excitation energies of BChls for structures sampled from the MD simulations suggests that the observed differences in the HB and torsional angles cannot fully account for the experimentally observed spectral shift of LH3. Potential sources that can explain the actual spectral shift of LH3 are discussed, and their magnitudes are assessed through fitting of experimental line shapes. Furthermore, these results demonstrate the feasibility of developing simple exciton-bath models for both LH2 and LH3, which can be employed for large-scale exciton quantum dynamics in their aggregates.

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

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗
NASA NTRS2010

A Mass Computation Model for Lightweight Brayton Cycle Regenerator Heat Exchangers

Based on a theoretical analysis of convective heat transfer across large internal surface areas, this paper discusses the design implications for generating lightweight gas-gas heat exchanger designs by packaging such areas into compact three-dimensional shapes. Allowances are made for hot and cold inlet and outlet headers for assembly of completed regenerator (or recuperator) heat exchanger units into closed cycle gas turbine flow ducting. Surface area and resulting volume and mass requirements are computed for a range of heat exchanger effectiveness values and internal heat transfer coefficients. Benefit cost curves show the effect of increasing heat exchanger effectiveness on Brayton cycle thermodynamic efficiency on the plus side, while also illustrating the cost in heat exchanger required surface area, volume, and mass requirements as effectiveness is increased. The equations derived for counterflow and crossflow configurations show that as effectiveness values approach unity, or 100 percent, the required surface area, and hence heat exchanger volume and mass tend toward infinity, since the implication is that heat is transferred at a zero temperature difference. To verify the dimensional accuracy of the regenerator mass computational procedure, calculation of a regenerator specific mass, that is, heat exchanger weight per unit working fluid mass flow, is performed in both English and SI units. Identical numerical values for the specific mass parameter, whether expressed in lb/(lb/sec) or kg/(kg/sec), show the dimensional consistency of overall results.

Juhasz, Albert J.↗
NASA NTRS2010

A Mass Computation Model for Lightweight Brayton Cycle Regenerator Heat Exchangers

Based on a theoretical analysis of convective heat transfer across large internal surface areas, this paper discusses the design implications for generating lightweight gas-gas heat exchanger designs by packaging such areas into compact three-dimensional shapes. Allowances are made for hot and cold inlet and outlet headers for assembly of completed regenerator (or recuperator) heat exchanger units into closed cycle gas turbine flow ducting. Surface area and resulting volume and mass requirements are computed for a range of heat exchanger effectiveness values and internal heat transfer coefficients. Benefit cost curves show the effect of increasing heat exchanger effectiveness on Brayton cycle thermodynamic efficiency on the plus side, while also illustrating the cost in heat exchanger required surface area, volume, and mass requirements as effectiveness is increased. The equations derived for counterflow and crossflow configurations show that as effectiveness values approach unity, or 100 percent, the required surface area, and hence heat exchanger volume and mass tend toward infinity, since the implication is that heat is transferred at a zero temperature difference. To verify the dimensional accuracy of the regenerator mass computational procedure, calculation of a regenerator specific mass, that is, heat exchanger weight per unit working fluid mass flow, is performed in both English and SI units. Identical numerical values for the specific mass parameter, whether expressed in lb/(lb/sec) or kg/ (kg/sec), show the dimensional consistency of overall results.

Juhasz, Albert J.↗
NASA NTRS2000

Computer Modeling of Real-Time Dynamic Lighting

Space Station tasks involve procedures that are very complex and highly dependent on the availability of visual information. In many situations, cameras are used as tools to help overcome the visual and physical restrictions associated with space flight. However, these cameras are effected by the dynamic lighting conditions of space. Training for these is conditions is necessary. The current project builds on the findings of an earlier NRA funded project, which revealed improved performance by humans when trained with computer graphics and lighting effects such as shadows and glare.

Maida, James C.↗
DOE OSTI2020

Computational Modeling To Adapt Neutralizing Antibody

Monoclonal antibodies (mAbs) is the leading therapy for viral infections because it provides immediate protection and can be administered at higher levels than in a natural immune response. Finding mAbs that neutralize a broad spectrum of viral targets has proven difficult because many species and strains exist and blanket targeting is a slow and laborious process to experimentally screen 108 variants. A new method is needed to rapidly redesign mAbs for homologous targets. This project speeds up redesign using structure-based computational design to reduce the mAbs search space to a manageable level and screen mutants at a much higher rate than in experiments. Computation will also provide critical knowledge about the fundamental interactions. The project will adapt S230, a human antibody that neutralizes SARS-CoV, to neutralize SARS-COV-2.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1994

Computer modeling of the sensitivity of a laser water vapor sensor to variations in temperature and air speed

Currently, there is disagreement among existing methods of determining atmospheric water vapor concentration at dew-points below -40 C. A major source of error is wall effects which result from the necessity of bringing samples into the instruments. All of these instruments also have response times on the order of seconds. NASA Langley is developing a water vapor sensor which utilizes the absorption of the infrared radiation produced by a diode laser to estimate water vapor concentration. The laser beam is directed through an aircraft window to a retroreflector located on an engine. The reflected beam is detected by an infrared detector located near the laser. To maximize signal to noise, derivative signals are analyzed. By measuring the 2f/DC signal and correcting for ambient temperature, atmospheric pressure and air speed (which results in a Doppler shifting of the laser beam), the water vapor concentration can be retrieved. Since this is an in situ measurement there are no wall effects and measurements can be made at a rate of more than 20 per second. This allows small spatial variations of water vapor to be studied. In order to study the sensitivity of the instrument to variations in temperature and air speed, a computer program which generated the 2f, 3f, 4f, DC and 2f/DC signals of the instrument as a function of temperature, pressure and air speed was written. This model was used to determine the effect of errors in measurement of the temperature and air speed on the measured water vapor concentration. Future studies will quantify the effect of pressure measurement errors, which are expected to be very small. As a result of these studied, a retrieval algorithm has been formulated, and will be applied to data taken during the PEM-West atmospheric science field mission. Spectroscopic studies of the water vapor line used by the instrument will be used to refine this algorithm. To prepare for these studies, several lasers have been studied to determine their output frequency range and power.

Tucker, George F.↗
DOE OSTI2020

Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu

In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incremental advances that have, in the past, typically relied on empiricism, experience, and intuition.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Computational modeling of latent-heat-storage in PCM modified interior plaster

The latent heat storage systems represent a promising way for decrease of buildings energy consumption with respect to the sustainable development principles of building industry. The presented paper is focused on the evaluation of the effect of PCM incorporation on thermal performance of cement-lime plasters. For basic characterization of the developed materials, matrix density, bulk density, and total open porosity are measured. Thermal conductivity is accessed by transient impulse method. DSC analysis is used for the identification of phase change temperature during the heating and cooling process. Using DSC data, the temperature dependent specific heat capacity is calculated. On the basis of the experiments performed, the supposed improvement of the energy efficiency of characteristic building envelope system where the designed plasters are likely to be used is evaluated by a computational analysis. Obtained experimental and computational results show a potential of PCM modified plasters for improvement of thermal stability of buildings and moderation of interior climate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2007

Computational Modeling Develops Ultra-Hard Steel

Glenn Research Center's Mechanical Components Branch developed a spiral bevel or face gear test rig for testing thermal behavior, surface fatigue, strain, vibration, and noise; a full-scale, 500-horsepower helicopter main-rotor transmission testing stand; a gear rig that allows fundamental studies of the dynamic behavior of gear systems and gear noise; and a high-speed helical gear test for analyzing thermal behavior for rotorcraft. The test rig provides accelerated fatigue life testing for standard spur gears at speeds of up to 10,000 rotations per minute. The test rig enables engineers to investigate the effects of materials, heat treat, shot peen, lubricants, and other factors on the gear's performance. QuesTek Innovations LLC, based in Evanston, Illinois, recently developed a carburized, martensitic gear steel with an ultra-hard case using its computational design methodology, but needed to verify surface fatigue, lifecycle performance, and overall reliability. The Battelle Memorial Institute introduced the company to researchers at Glenn's Mechanical Components Branch and facilitated a partnership allowing researchers at the NASA Center to conduct spur gear fatigue testing for the company. Testing revealed that QuesTek's gear steel outperforms the current state-of-the-art alloys used for aviation gears in contact fatigue by almost 300 percent. With the confidence and credibility provided by the NASA testing, QuesTek is commercializing two new steel alloys. Uses for this new class of steel are limitless in areas that demand exceptional strength for high throughput applications.

Source record↗
DOE OSTI2023

FY23 Progress on Computational Modeling of the Water-Based NSTF

This report summarizes the system-level modeling effort by Argonne National Laboratory (Argonne) of the Natural convection Shutdown heat removal Test Facility (NSTF) in FY23. As a continuation of the modeling effort from FY22, this year’s work focuses on improving the RELAP5-3D model developed previously for two-phase flow simulations. The RELAP5-3D model is updated to more accurately capture the heat loss experienced by the facility. The updated model is compared against experimental data for benchmarking purposes of the RELAP5-3D input model. By correctly accounting for heat loss, the updated RELAP5-3D model can now predict the two-phase baseline case more accurately. The onset and the duration of instability are captured well by the model. Furthermore, analyses are performed to better understand the instability mechanism experienced by the flow where the expansion of the boiling boundary in the chimney is studied in details and the fundamental frequencies of the oscillations are obtained. The updated RELAP5-3D model is further compared against four fault conditions, namely the reduction of riser header inlet flow area, depletion of system inventory, blocked riser channels, and static boiling scenario. For each fault condition, minor modifications and tuning are performed to improve the predictions of the model. The purpose of the analyses is to investigate the capability of RELAP5-3D in predicting complex two-phase flows in possible accident scenarios in actual Reactor Cavity Cooling System (RCCS). Overall, the model is able to capture the behaviors and trends of these fault conditions relatively well. Some discrepancies remain between the experimental data and the predictions, many of which are likely due to the differences in the predicted and experimental vapor generation rate. Future work will focus on the continued development of the current RELAP5-3D input model of the NSTF to both improve the accuracy of the model’s predictive capability and continue supporting the experimental program needs. The mutually beneficial relationship between analysis and experimental efforts has become integral to the parent NSTF program, and the greater objective to fully understand and accurately predict the heat removal performance of a full scale RCCS concept.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Computational Modeling of CO2 Capture By Novel PIM-RU in a Fluidized Bed Riser

The interest in carbon capture, storage, and utilization (CCUS) has increased significantly in the past few decades as it can help mitigate the threat of global warming caused by substantial increase in CO2 emissions due to anthropogenic activities. Although several CO2 capture technologies have been developed, porous solid sorbents, which adsorb CO2 by physisorption, are considered promising candidates for post-combustion CO2 capture because of the easier recovery of adsorbed CO2 and high material stability. Some prominent types of porous solid sorbents are metal-organic frameworks (MOFs), Zeolite, mesoporous silica, and polymer-based sorbents (e.g., polymers with intrinsic microporosity or PIM). Oak Ridge National Laboratory (ORNL) recently developed a novel PIM-based sorbent, referred to here as PIM-RU. The main objective of this work is to investigate the CO2 capture performance of this sorbent using computational fluid dynamics (CFD). While process configuration and reactor design are open questions, a fluidized bed riser was selected as the contactor type for this study.

Aziz, Hossain↗
DOE OSTI2015

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Finally, comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

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

Procedure for the Computational Models created for the DOE/NRC Collaboration for Criticality Safety Support for Commercial-Scale HALEU Fuel Cycles Project (DNCSH)

This procedure outlines the application models developed as part of the US Department of Energy (DOE) and Nuclear Regulatory Commission (NRC) collaboration for criticality safety support for commercial scale HALEU fuel cycle and transportation (DNCSH) project, an effort authorized by the US Congress. The project is a joint effort among the DOE, NRC, numerous national laboratories, and private enterprises with project management from Oak Ridge National Laboratory.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

CHROTRAN: a mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

Groundwater contamination by heavy metals is a critical environmental problem for which in situ remediation is frequently the only viable treatment option. For such interventions, a three-dimensional reactive transport model of relevant biogeochemical processes is invaluable. To this end, we developed a model, CHROTRAN, for in situ treatment, which includes full dynamics for five species: a heavy metal to be remediated, an electron donor, biomass, a nontoxic conservative bio-inhibitor, and a biocide. Direct abiotic reduction by donor-metal interaction as well as donor-driven biomass growth and bio-reduction are modeled, along with crucial processes such as donor sorption, bio-fouling and biomass death. Our software implementation handles heterogeneous flow fields, arbitrarily many chemical species and amendment injection points, and features full coupling between flow and reactive transport. We describe installation and usage and present two example simulations demonstrating its unique capabilities. One simulation suggests an unorthodox approach to remediation of Cr(VI) contamination.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

Computer Modeling of Protocellular Functions: Peptide Insertion in Membranes

Lipid vesicles became the precursors to protocells by acquiring the capabilities needed to survive and reproduce. These include transport of ions, nutrients and waste products across cell walls and capture of energy and its conversion into a chemically usable form. In modem organisms these functions are carried out by membrane-bound proteins (about 30% of the genome codes for this kind of proteins). A number of properties of alpha-helical peptides suggest that their associations are excellent candidates for protobiological precursors of proteins. In particular, some simple a-helical peptides can aggregate spontaneously and form functional channels. This process can be described conceptually by a three-step thermodynamic cycle: 1 - folding of helices at the water-membrane interface, 2 - helix insertion into the lipid bilayer and 3 - specific interactions of these helices that result in functional tertiary structures. Although a crucial step, helix insertion has not been adequately studied because of the insolubility and aggregation of hydrophobic peptides. In this work, we use computer simulation methods (Molecular Dynamics) to characterize the energetics of helix insertion and we discuss its importance in an evolutionary context. Specifically, helices could self-assemble only if their interactions were sufficiently strong to compensate the unfavorable Free Energy of insertion of individual helices into membranes, providing a selection mechanism for protobiological evolution.

Rodriquez-Gomez, D.↗