Search NASA⌕ Search

SEARCH · Search NASA

Results for “mechanistic model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Mechanistic model for catalytic recombination during aerobraking maneuvers

Several mechanistic models are developed to predict recombination coefficients for use in heat shield design for reusable surface insulation (RSI) on aerobraking vehicles such as space shuttles. The models are applied over a temperature range of 300 to 1800 K and a stagnation pressure range of 0 to 3,000 Pa. A four parameter model in temperature was found to work best; however, several models (including those with atom concentrations at the surface) were also investigated. Mechanistic models developed with atom concentration terms may be applicable when sufficient data becomes available. The requirement is shown for recombination experiments in the 300 to 1000 K and 1500 to 1850 K temperature range, with deliberate concentration variations.

Willey, Ronald J.↗
NASA NTRS1994

Tracer evolution in winds generated by a global spectral mechanistic model

The lower boundary of a spectral mechanistic model is prescribed with 100 hPa geopotentials, and its performance during a November 1989 through March 1990 integration is compared with National Meteorological Center observations. Although the stratopause temperatures quickly become biased near the pole in both hemispheres, the model develops a residual mean circulation which shows significant descent over the winter pole and ascent in the tropics and over the summer pole at pressures less than 10 hPa. The daily correspondence of observed to modeled features in the upper stratosphere and mesosphere degrades after one month. However, the long-term variability qualitatively follows the observations. The results of off-line transport experiments are also described. A passive tracer is instantaneously injected into the flow over the poles and evolves in a manner which is consistent with the residual mean circulation. It demonstrates a significant cross-equatorial flux in the mesosphere near solstice, and air which originates in the southern hemisphere polar mesosphere can be found descending deep into the nothern polar stratosphere at the end of the integration. Nitrous oxide is also transported, and its ability to act as a dynamical tracer is evaluated by comparison to the evolution of the passive tracer.

Nielsen, J. E.↗
DOE OSTI2026

Mechanistic Modeling of TEG Dehydrator Emissions in Oil and Gas Industry

This work presents a mechanistic modeling approach for simulating methane emissions from triethylene glycol (TEG) dehydrators used in oil & gas (O&G) operations. The model was developed as a modular component of the Mechanistic Air Emissions Simulator (MAES) tool, incorporating species-specific absorption and emission dynamics through two-level, second-order polynomial regression (PR) models trained on ProMax simulation data: (1) species-level regression models that track the transfer rates of individual gas species within the dehydrator unit streams, and (2) outlet flow stream regression models that predict the fraction of inlet gas distributed among the outlet streams of the dehydrator unit. These behaviors were characterized over a range of glycol circulation ratios, wet gas pressures, and temperatures. The model was validated using root mean square error (RMSE) analysis. The species-level PR achieved low root mean square error (RMSE) values (<0.03) for light hydrocarbon species across all dehydrator components, ranging from 0.0009 for methane to 0.029 for normal pentane. Similarly, the outlet-level PR yielded RMSE values below 0.002 for the dry gas fraction, 0.001 for the flash tank fraction, and 0.002 for the still vent fraction, demonstrating strong agreement between predicted and reference ProMax values. When deployed at field facilities, the model significantly improved MAES-simulated dehydrator emissions, revealing that gas-assisted glycol pump emissions are the dominant contributors to both dehydrator-level and site-level methane emissions under uncontrolled conditions. Further analysis of the 154 dehydrator units reported by operators under the AMI 2024 project showed that 54 units (31%) used gas-driven glycol pumps, of which 6 units (11%) operated with uncontrolled flash tanks, and 22 units (40.7%) were identified as potentially oversized. Of the six dehydrator units with uncontrolled gas-assisted pumps, pump emissions accounted for 90.25% of total dehydrator emissions and 63.10% of total site-level emissions. These findings highlight substantial opportunities for emissions mitigation through equipment upgrades.

MAES↗
DOE OSTI2024

Multiscale, mechanistic modeling of irradiation-enhanced silver diffusion in TRISO particles

Tristructural isotropic (TRISO) particles are under consideration for use in several proposed advanced nuclear reactor concepts. The silicon carbide (SiC) layer in TRISO acts as a barrier to prevent the release of the fission products. However, despite remarkable retention, silver (Ag) release has been observed from intact particles, which requires investigation since the Ag isotope ( 110m Ag) has a long half-life. Previous work focused on developing a multiscale, mechanistic model for Ag diffusion accounting for temperature and microstructure effect and has been successfully validated. In this work, we expand the previous model to account for irradiation-enhanced Ag diffusivity in SiC and improve its accuracy over a wider grain size and temperature ranges relevant for advanced reactor conditions. A temperature, grain size, and flux dependent diffusivity is therefore derived using the mesoscale code MARMOT and implemented in the fuel performance code BISON. The irradiation-enhanced Ag diffusivity in SiC is compared against experimental data and validated using BISON against Ag release measurements from the Advanced Gas Reactor Fuel Development and Qualification Program (AGR-1 and AGR-2). Herein, we quantify the impact of SiC grain size, irradiation, and temperature on Ag release. In agreement with previous studies, we find accounting for SiC grain size improves agreement between BISON predictions and experimental observations for most cases. In conclusion, we also find that accounting for irradiation improves agreement for cases where Ag release was underestimated, but the impact was less significant than accounting for microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1999

Progress toward an explicit mechanistic model for the light-driven pump, bacteriorhodopsin

Recent crystallographic information about the structure of bacteriorhodopsin and some of its photointermediates, together with a large amount of spectroscopic and mutational data, suggest a mechanistic model for how this protein couples light energy to the translocation of protons across the membrane. Now nearing completion, this detailed molecular model will describe the nature of the steric and electrostatic conflicts at the photoisomerized retinal, as well as the means by which it induces proton transfers in the two half-channels leading to the two membrane surfaces, thereby causing unidirectional, uphill transport.

Review, Tutorial↗
NASA NTRS1994

Global QBO in circulation and ozone. Part 2: A simple mechanistic model

Although the phenomenon of equatorial quasi-biennial oscillation is relatively well understood, the problem of how the equatorially confined quasi-biennial oscillation (QBO) wave forcing can induce a signal in the extratropics of comparable or larger magnitude remains unsolved. A simple mechanistic model is constructed to provide a quantitative test of the hypothesis that the phenomenon of extratropical QBO is mainly caused by an anomalous seasonal circulation induced by an anomalous Eliassen-Palm (E-P) flux divergence. The anomaly in E-P flux divergence may be caused in turn by the relative poleward and downward shift of the region of irreversible mixing (breaking) of the extratropical planetary waves during the easterly phase of the equatorial QBO as compared to its westerly phase. The hemispheric nature of the anomaly wave forcing in solstice seasons (viz., no wave breaking in the summer hemisphere) induces a global circulation anomaly that projects predominantly into the first few zonal Hough modes of Plumb. Such a global QBO circulation pattern, although difficult to measure directly, is reflected in the distribution of stratospheric tracers transported by it. Our model produces a global pattern of QBO anomaly in column ozone that appears to account for much of the unfiltered interannual variability in the column ozone observed by the total ozone mapping spectrometer (TOMS) instrument aboard the Nimbus satellite. Furthermore, the model produces the characteristic spectrum of the observation with peaks at periods of 20 and 30 months.

Tung, K. K.↗
NASA NTRSDate not supplied

Potential of a Plant Gas Exchange Mechanistic Model to Predict Plant Transpiration in Veggie on ISS

Plants are an essential part of long-duration space travel, as they enable food production and contribute to air revitalization through photosynthesis, and water recycling through transpiration. Understanding their growth mechanisms is essential to use them to sustain human life in space. In particular, gas exchange – e.g., CO2 absorption and water transpiration – are modified in microgravity because of the lack of buoyancy-driven convection, and in the long run, this could result in impaired plant growth. Water absorbed by the plants mainly depends on their size and on environmental conditions (air temperature, humidity and ventilation), but in microgravity watering plants is a delicate operation – too much water results in flooded roots and too little water leads in a few hours to wilted plants. This is regularly experienced in the Veggie system on ISS, which enables small-scale food production in microgravity since 2014. This presentation explores how a mechanistic model of plant gas exchange can help predict plant transpiration in Veggie and thus better predict daily watering. For each plant, inputs on canopy leaf area (acquired with daily photos), air temperature and relative humidity in the plant compartment, as well as airspeed at the top of its canopy enable accurate predictions of transpiration in microgravity. This brings a better understanding of water movement through the plant in microgravity in relation to ventilation and plant size and would result in easier management of plant watering in Veggie. Ultimately, this work could be applied to any space crop production in microgravity and be used for water management and yield predictions. This work was funded by NASA Space Biology through NASA postdoctoral program / USRA.

Lucie Poulet↗
NASA NTRSDate not supplied

Potential of a Plant Gas Exchange Mechanistic Model to Predict Plant Transpiration in Veggie on ISS

Plants are an essential part of long-duration space travel, as they enable food production and contribute to air revitalization through photosynthesis, and water recycling through transpiration. Understanding their growth mechanisms is essential to use them to sustain human life in space. In particular, gas exchange – e.g., CO2 absorption and water transpiration – are modified in microgravity because of the lack of buoyancy-driven convection, and in the long run, this could result in impaired plant growth. Water absorbed by the plants mainly depends on their size and on environmental conditions (air temperature, humidity and ventilation), but in microgravity watering plants is a delicate operation – too much water results in flooded roots and too little water leads in a few hours to wilted plants. This is regularly experienced in the Veggie system on ISS, which enables small-scale food production in microgravity since 2014. This presentation explores how a mechanistic model of plant gas exchange can help predict plant transpiration in Veggie and thus better predict daily watering. For each plant, inputs on canopy leaf area (acquired with daily photos), air temperature and relative humidity in the plant compartment, as well as airspeed at the top of its canopy enable accurate predictions of transpiration in microgravity. This brings a better understanding of water movement through the plant in microgravity in relation to ventilation and plant size and would result in easier management of plant watering in Veggie. Ultimately, this work could be applied to any space crop production in microgravity and be used for water management and yield predictions. This work was funded by NASA Space Biology through NASA postdoctoral program / USRA.

Lucie Poulet↗
NASA NTRS1988

Irreversible wave-mean flow interactions in a mechanistic model of the stratosphere

A wave-1 minor warming is simulated in a mechanistic, global, primitive equation model. The modification of the zonal flow by the rearrangement of potential vorticity on a middle stratopheric isentrope is compared in a fully nonlinear model and in a model with only one wave and the zonal flow (a quasi-linear model). The permanent rearrangement of potential vorticity during the wave episode is more intense and more localized meridionally in the fully nonlinear model, which is able to capture the process of planetary wave breaking in some detail. Additional experiments reveal that the differences between the quasi-linear and nonlinear models persist for a broad range of wave amplitudes, and that the quasi-linear model can qualitatively reproduce the modification of the zonal flow by the wave when the diffusive dissipation of the wave is enhanced. These results are discussed in the context of the theory of barotropic Rossby waves in shear flows, and in comparison with recent numerical simulations of the middle atmosphere.

Robinson, Walter A.↗
NASA NTRS2013

Projected Climate Impacts to South African Maize and Wheat Production in 2055: A Comparison of Empirical and Mechanistic Modeling Approaches

Crop model-specific biases are a key uncertainty affecting our understanding of climate change impacts to agriculture. There is increasing research focus on intermodel variation, but comparisons between mechanistic (MMs) and empirical models (EMs) are rare despite both being used widely in this field. We combined MMs and EMs to project future (2055) changes in the potential distribution (suitability) and productivity of maize and spring wheat in South Africa under 18 downscaled climate scenarios (9 models run under 2 emissions scenarios). EMs projected larger yield losses or smaller gains than MMs. The EMs' median-projected maize and wheat yield changes were 3.6% and 6.2%, respectively, compared to 6.5% and 15.2% for the MM. The EM projected a 10% reduction in the potential maize growing area, where the MM projected a 9% gain. Both models showed increases in the potential spring wheat production region (EM = 48%, MM = 20%), but these results were more equivocal because both models (particularly the EM) substantially overestimated the extent of current suitability. The substantial water-use efficiency gains simulated by the MMs under elevated CO2 accounted for much of the EMMM difference, but EMs may have more accurately represented crop temperature sensitivities. Our results align with earlier studies showing that EMs may show larger climate change losses than MMs. Crop forecasting efforts should expand to include EMMM comparisons to provide a fuller picture of crop-climate response uncertainties.

DSSAT↗
DOE OSTI2025

Multiscale, mechanistic modeling of cesium transport in silicon carbide for TRISO fuel performance prediction

Understanding cesium (Cs) transport in TRistructural ISOtropic (TRISO) particle fuel is crucial for predicting fission product release in high-temperature reactors. However, current challenges include significant scatter in diffusivity data and unexplained temperature-dependent diffusion regimes in the silicon carbide layer. This study addresses these challenges by developing a multiscale, mechanistic Cs transport model integrating atomistic simulations and phase field modeling. Our model quantifies temperature and grain size effects on Cs diffusivity, attributing experimentally observed regimes to a transition from bulk-dominated diffusivity at high temperatures to grain boundary-dominated diffusivity at lower temperatures. The model, validated against diffusion measurements and advanced gas reactor (AGR)-1 and AGR-2 post-irradiation fission product release data, enhances the predictive capability of the BISON fuel performance code. This study advances our understanding of Cs release from TRISO particles and its dependence on temperature and silicon carbide grain size, with implications for the safety and efficiency of high-temperature nuclear reactors.

BISON↗
DOE OSTI2026

Scaling dynamics in low-salt-rejection reverse osmosis for high-salinity produced water desalination: Mechanistic modeling and membrane autopsy

Membrane scaling remains a critical barrier to the reliable operation of desalination systems, particularly for hypersaline produced water (PW) treatment. This study fills the knowledge gap of autopsy-based model validation for PW desalination by elucidating scaling mechanisms in a Low-Salt-Rejection Reverse Osmosis (LSRRO) system through the integration of pilot-scale experimentation and complementary modeling approaches. A semi-empirical modeling framework was developed and applied to a multistage pilot LSRRO system equipped with nanofiltration and RO membranes treating high-salinity PW from the Permian Basin. Water quality analysis showed that total dissolved solids decreased from ~130,000 mg/L to ~1900 mg/L in the permeate, then further reduced to ~300 mg/L by a second-pass RO. Two different thermodynamic modeling approaches were evaluated: the first extends the LSRRO framework by incorporating system complexity and scaling phenomena, whereas the second method explicitly captures concentration polarization in localized supersaturation. Both methods illustrate the tendency for carbonate and sulfate scaling throughout the stages. Membrane autopsies revealed a silica-dominated deposit matrix, localized CaSO 4 at Stage 2, and minor barite/celestite despite their prominence in model predictions. Quantum-chemical calculations indicated silica scaling can be rationalized by favorable adsorption of H 4 SiO 4 on Fe-oxide surfaces (ΔG ≈ −44 kJ/mol), providing a kinetic pathway for interfacial inorganic polymerization even when bulk equilibrium predictions are conservative. Overall, the thermodynamic scaling modeling and membrane autopsy revealed heterogeneous, localized deposits with limited impact on LSRRO performance, while quantum analysis rationalized the thermodynamically unfavorable precipitation formation under bulk equilibrium, reconciling model–autopsy discrepancies. These insights support targeted pretreatment and silica-specific antiscalants to extend membrane lifetime and increase recovery, providing a transferable framework for hypersaline water desalination systems. The combined experimental–computational approach provides new mechanistic insight into scaling in hypersaline membrane systems and establishes a transferable framework for predicting and mitigating scaling in next-generation desalination technologies.

Low-salt-rejection reverse osmosis↗
DOE OSTI2025

Removal of Selenium Oxyanions from Aqueous Solutions by Ion Exchange: Equilibrium, Kinetics, and Mechanistic Modeling

Selenium (Se) is an essential micronutrient but toxic at high concentrations, posing challenges for water treatment. This study investigated the removal of selenate (SeO 4 2– ) and selenite (SeO 3 2– ) using the strong-base anion-exchange resin IRA-900, particularly in the presence of competing sulfate (SO 4 2– ). The performance of the commercially available resin IRA-900 was systematically investigated. The batch equilibrium behavior was studied in both single- and binary-component systems, and the kinetic behavior was investigated in single-component systems. Results confirmed a selectivity order of SeO 4 2– > SO 4 2– > SeO 3 2– , indicating preferential SeO 4 2– removal over competing SO 4 2– but lower affinity for SeO 3 2– . The maximum total exchange capacity was determined to be 2.04 mequiv/g. Furthermore, SeO 3 2– uptake was found to be pH-dependent, whereas SeO 4 2– uptake remained stable across a broad pH range. From a modeling perspective, the Law of Mass Action model effectively described equilibrium data, and a transport–reaction modeling framework captured removal kinetics of oxyanions including film and intraparticle diffusion. Finally, X-ray photoelectron spectroscopy confirmed ion exchange between chloride and Se oxyanions as the primary removal mechanism. These findings provide fundamental insights into the removal of Se oxyanions from aqueous solutions by ion exchange.

IRA-900↗
NASA NTRS1983

A mechanistic model of Eulerian, Lagrangian mean, and Lagrangian ozone transport by steady planetary waves

Ozone transport is calculated for steady, dissipative planetary waves using the Eulerian, Lagrangian mean, and residual circulation. A Lagrangian model of parcel dynamics is used to interpret planetary wave-photochemistry interaction. In chemically active regions the mean field ozone changes are found to be significant only where there are large gradients in chemical sources and sinks along parcel trajectories. The largest changes in the mean field are found in the lower stratosphere and are due to the Lagrangian mean advection. When the Lagrangian mean advection is approximated by the residual circulation, errors in the transport velocities as large as 30 pct may occur.

Rood, R. B.↗
NASA NTRS1987

Proposed mechanistic model to simulate transfer line cool-down process using liquid helium

This paper proposes a mathematical model to simulate the cool-down behavior of a warm transfer line using liquid helium (including He II) in a microgravity environment. The thermal-hydraulic characteristics of different possible flow regimes which may occur during the cool-down process are discussed. Correlations for predicting the heat and momentum transfer rates in each flow regime are presented.

Ng, Y. S.↗
NASA NTRS1998

Mechanistic Models of Friction Stir Welding

Friction stir welding is a welding process developed at The Welding Institute (TWI) in England. The method uses very large strain plastic deformation of the material to join two pieces of metal together. The material is deformed using a tool which is forced between the two pieces which rotates causing a bond. Beyond this, very little is actually known although many people working in the field are willing to speculate on the detailed mechanisms involved. Some measurements made using sacrificial thermocouples at the weld joint indicate that the maximum temperature during the weld process is on the order of 370C - well below the melting temperature of the material. However, at this temperature, the material properties are highly temperature dependent, and the yield stress is approximately an order of magnitude less at this temperature than it is at room temperature. As expected, there are many interpretations of the physical mechanisms occurring during the weld process. Although there is very little published concerned with FSW, some of the anecdotal theories will be described. One describes the primary mechanism as frictional heating at the front of the tool caused by slip between the tool and the material. At elevated temperatures, the weld material becomes soft and deforms around the tool but not essentially altered by the tool rotation, similar to an extrusion. As the material meets again at the rear of the tool, the temperatures and pressures are sufficient to cause the material to bond. All other structures seen are secondary and unimportant. Another theory examined last summer at NASA's Marshall Space Flight Center (MSFC) was that there was no slip between the tool and the material resulting in a rotating mass of plastic weld material traveling at a variety of angular velocities - the greatest at the tool surface diminishing to zero at the outer edge of the plastic mass surrounding the tool. This conceptual model was followed by simplified calculations which showed that the balance of moments through the weld plug was not possible under steady state conditions and realistic temperature profiles. This led to some consideration of a quasi-steady oscillating process. Later when force measurements became available some models were modified and new ones were proposed.

Stewart, Michael B.↗