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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Survey of Multizone Airflow Simulation Software

H-Canyon simulates the building and process ventilation to ensure positive contamination control for any modifications as well as evaluating off-normal conditions. Simulations can also be used to identify air quality of personnel occupied areas. The models can be classified into two groups, single and multi-zone models. As the name states, a single zone model assumes that the building can be described by a single, well-mixed zone. Whereas large buildings have structures that must be described as multizone. Multizone airflow models deal with the difficulty of flows in a building by distinguishing the effects of internal flow restrictions. Several models have been developed that take internal partitions into account. CONTAM (currently used) is a multizone airflow program created by NIST to determine airflows including infiltration, exfiltration, wind pressures acting outside the building, buoyancy effects caused by the indoor and outdoor air temperature difference. COMIS is a multizone air infiltration, ventilation, and contaminant transport model that was developed at Lawrence Berkeley National Laboratory. COMIS deals with applied pressure distribution, airflow components, HVAC systems, schedules, and contaminant transport. EnergyPlus is designed by DOE. It supports flexible component level configuration of HVAC models and simulates sub-hourly time steps to control fast dynamic systems. The program features include providing accurate environmental performance data including energy consumption and carbon emissions, and reporting solar gains on surfaces. Heavent is used to model industrial ventilation systems to control airborne contaminants. It's designed based on the American Conference of Governmental Industrial Hygienists (ACGIH) Ventilation manual. DesignBuilder is the most recognized and advanced user interface to EnergyPlus. It gives access to all of the most frequently required simulation capabilities covering building fabric, thermal mass, glazing, shading renewables, and HVAC analysis. The objective of this study is to identify all relevant software available including commercially licensed, freely licensed, and open source, that can be used to simulate large, complex process facility ventilation systems. All discovered software tools are evaluated for salient features and compared to the software tool currently used to simulate the H-Canyon ventilation system. The design criteria of a ventilation system has two basic requirements: Supplying fresh air for the occupants and changing the air in the room sufficiently; therefore, the smells, fumes, and contaminants will be removed. In this study, first, whether the software simulates airflow (infiltration, natural ventilation, and interzonal) or considers them to be inputs is discussed. Second, if indoor contaminant levels are considered; and finally suggestions on how airflow analysis can be more appropriately accounted for when performing airflow simulation of a building. All of the airflow software reviewed for this study can account for constant infiltration and natural ventilation rates that are not affected by changes in indoor and outdoor conditions. Modelling infiltration in EnergyPlus or DesignBuilder are applicable for small buildings and not appropriate for larger buildings like the H-Canyon. The effect of wind on external pressures, infiltration, and natural and mechanical ventilation, can also be calculated using all of these software. These programs have control options to switch between natural to mechanical ventilation modes or both (hybrid). Interzonal airflow can be applied which means one zone can be specified to receive a fixed amount of air from another zone. The following ventilation modeling software is recommended for further testing: CONTAM, COMIS, Heavent. The next step in evaluating the software will consist of creating test facility simulations using evaluation copies of the software.

42 ENGINEERING↗
DOE OSTI2021

Nebular Models of Sub-Chandrasekhar Mass Type Ia Supernovae: Clues to the Origin of Ca-rich Transients

In this work we use non-local thermal equilibrium radiative transport modeling to examine observational signatures of sub-Chandrasekhar mass double detonation explosions in the nebular phase. Results range from spectra that look like typical and subluminous Type Ia supernovae (SNe) for higher mass progenitors to spectra that look like Ca-rich transients for lower mass progenitors. This ignition mechanism produces an inherent relationship between emission features and the progenitor mass as the ratio of the nebular [Ca II ]/[Fe III ] emission lines increases with decreasing white dwarf mass. Examining the [Ca II ]/[Fe III ] nebular line ratio in a sample of observed SNe we find further evidence for the two distinct classes of SNe Ia identified in Polin et al. by their relationship between Si ii velocity and B-band magnitude, both at time of peak brightness. This suggests that SNe Ia arise from more than one progenitor channel, and provides an empirical method for classifying events based on their physical origin. Furthermore, we provide insight to the mysterious origin of Ca-rich transients. Low-mass double detonation models with only a small mass fraction of Ca (1%) produce nebular spectra that cool primarily through forbidden [Ca II ] emission.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Models of inertial range spectra of interplanetary magnetohydrodynamic turbulence

A framework based on turbulence theory is presented to develop approximations for the local turbulence effects that are required in transport models. An approach based on Kolmogoroff-style dimensional analysis is presented as well as one based on a wave-number diffusion picture. Particular attention is given to the case of MHD turbulence with arbitrary cross helicity and with arbitrary ratios of the Alfven time scale and the nonlinear time scale.

Zhou, YE↗
DOE OSTI2022

Reduced models for ETG transport in the tokamak pedestal

This paper reports on the development of reduced models for electron temperature gradient (ETG) driven transport in the pedestal. Model development is enabled by a set of 61 nonlinear gyrokinetic simulations with input parameters taken from pedestals in a broad range of experimental scenarios. The simulation data have been consolidated in a new database for gyrokinetic simulation data, the multiscale gyrokinetic database (MGKDB), facilitating the analysis. The modeling approach may be considered a generalization of the standard quasilinear mixing length procedure. The parameter η, the ratio of the density to temperature gradient scale length, emerges as the key parameter for formulating an effective saturation rule. With a single order-unity fitting coefficient, the model achieves an error of 15%. A similar model for ETG particle flux is also described. We also present simple algebraic expressions for the transport informed by an algorithm for symbolic regression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Hot electron preheat effects in two-photon polymerization plastic lattice laser-driven shock-tube experiments on the OMEGA laser

We present simulations of Omega shock tube experiments designed to investigate hot electron preheat effects in 3D-printed, two-photon polymerization (2PP) plastic lattices. Preheat is inferred in the experiments from the expansion of a plastic witness disk embedded in the lattice. Using the Eulerian radiation-hydrodynamics code xRAGE, we model shock propagation and preheat from both radiative and hot electron energy sources to evaluate their relative impact. To simulate the transport of laser-generated hot electrons, the nonlocal electron heat transport model proposed by Schurtz, Nicolaï, and Busquet (SNB) is extended with a hot electron source term and an energy cascade algorithm. We explore how variations in ablator, lattice geometry, and laser drive affect the shock velocity and witness disk expansion. Simulations show that the inclusion of a 5 μm gold layer reduces shock pressure by 60% and shock speeds by 30%–40% but does not significantly reduce the hot electron preheat, and that different lattice geometries lead to enhanced shock velocities—up to 40% faster than in homogeneous foams. However, radiative and conductive preheat from classical mechanisms alone fail to match experiment. By including a hot electron source term, we reproduce experimental observables such as disk expansion rates and spatial radiographic features. We find that a hot electron population corresponding to 4%–8% of the incident laser energy with T hot = 50 keV produces expansion which agrees with the experimental data, suggesting hot electron preheat is the most plausible explanation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2006

A Test of Sensitivity to Convective Transport in a Global Atmospheric CO2 Simulation

Two approximations to convective transport have been implemented in an offline chemistry transport model (CTM) to explore the impact on calculated atmospheric CO2 distributions. GlobalCO2 in the year 2000 is simulated using theCTM driven by assimilated meteorological fields from the NASA s Goddard Earth Observation System Data Assimilation System, Version 4 (GEOS-4). The model simulates atmospheric CO2 by adopting the same CO2 emission inventory and dynamical modules as described in Kawa et al. (convective transport scheme denoted as Conv1). Conv1 approximates the convective transport by using the bulk convective mass fluxes to redistribute trace gases. The alternate approximation, Conv2, partitions fluxes into updraft and downdraft, as well as into entrainment and detrainment, and has potential to yield a more realistic simulation of vertical redistribution through deep convection. Replacing Conv1 by Conv2 results in an overestimate of CO2 over biospheric sink regions. The largest discrepancies result in a CO2 difference of about 7.8 ppm in the July NH boreal forest, which is about 30% of the CO2 seasonality for that area. These differences are compared to those produced by emission scenario variations constrained by the framework of Intergovernmental Panel on Climate Change (IPCC) to account for possible land use change and residual terrestrial CO2 sink. It is shown that the overestimated CO2 driven by Conv2 can be offset by introducing these supplemental emissions.

Bian, H.↗
NASA NTRS2009

A Model for Predicting Thermoelectric Properties of Bi2Te3

A parameterized orthogonal tight-binding mathematical model of the quantum electronic structure of the bismuth telluride molecule has been devised for use in conjunction with a semiclassical transport model in predicting the thermoelectric properties of doped bismuth telluride. This model is expected to be useful in designing and analyzing Bi2Te3 thermoelectric devices, including ones that contain such nano - structures as quantum wells and wires. In addition, the understanding gained in the use of this model can be expected to lead to the development of better models that could be useful for developing other thermoelectric materials and devices having enhanced thermoelectric properties. Bi2Te3 is one of the best bulk thermoelectric materials and is widely used in commercial thermoelectric devices. Most prior theoretical studies of the thermoelectric properties of Bi2Te3 have involved either continuum models or ab-initio models. Continuum models are computationally very efficient, but do not account for atomic-level effects. Ab-initio models are atomistic by definition, but do not scale well in that computation times increase excessively with increasing numbers of atoms. The present tight-binding model bridges the gap between the well-scalable but non-atomistic continuum models and the atomistic but poorly scalable ab-initio models: The present tight-binding model is atomistic, yet also computationally efficient because of the reduced (relative to an ab-initio model) number of basis orbitals and flexible parameterization of the Hamiltonian.

Lee, Seungwon↗
NASA NTRS2017

Importance of a Priori Vertical Ozone Profiles for TEMPO Air Quality Retrievals

Ozone (O3) is a toxic pollutant which plays a major role in air quality. Typically, monitoring of surface air quality and O3 mixing ratios is conducted using in situ measurement networks. This is partially due to high-quality information related to air quality being limited from space-borne platforms due to coarse spatial resolution, limited temporal frequency, and minimal sensitivity to lower tropospheric and surface-level O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) satellite is designed to address the limitations of current space-based platforms and to improve our ability to monitor North American air quality. TEMPO will provide hourly data of total column and vertical profiles of O3 with high spatial resolution to be used as a near-real-time air quality product. TEMPO O3 retrievals will apply the Smithsonian Astrophysical Observatory profile algorithm developed based on work from GOME (Global Ozone Monitoring Experiment), GOME-2, and OMI (Ozone Monitoring Instrument). This algorithm is suggested to use a priori O3 profile information from a climatological data-base developed from long-term ozone-sonde measurements (tropopause-based (TB-Clim) O3 climatology). This study evaluates the TB-Clim dataset and model simulated O3 profiles, which could potentially serve as a priori O3 profile information in TEMPO retrievals, from near-real-time data assimilation model products (NASA GMAO's (Global Modeling and Assimilation Office) operational GEOS-5 (Goddard Earth Observing System, Version 5) FP (Forecast Products) model and reanalysis data from MERRA2 (Modern-Era Retrospective analysis for Research and Applications, Version 2)) and a full chemical transport model (CTM), GEOS-Chem. In this study, vertical profile products are evaluated with surface (0-2 kilometers) and tropospheric (0-10 kilometers) TOLNet (Tropospheric Ozone Lidar Network) observations and the theoretical impact of individual a priori profile sources on the accuracy of TEMPO O3 retrievals in the troposphere and at the surface are presented. Results indicate that while the TB-Clim climatological dataset can replicate seasonally-averaged tropospheric O3 profiles, model-simulated profiles from a full CTM resulted in more accurate tropospheric and surface-level O3 retrievals from TEMPO when compared to hourly and daily-averaged TOLNet observations. Furthermore, it is shown that when large surface O3 mixing ratios are observed, TEMPO retrieval values at the surface are most accurate when applying CTM a priori profile information compared to all other data products.

Priori↗
NASA NTRS1981

The possible effect of 11 year solar cycle on the thermal structure of the stratosphere and ozone distribution investigated in a 2-D model

A two-dimensional time dependent radiative-photochemical-dynamical model of the stratosphere which takes into account the feedback effect of temperature on ozone concentration is used to investigate the possible changes in the seasonal and latitudinal variations of temperature, ozone, and other minor constituents associated with the UV flux variations from the solar minimum to the solar maximum. The transport model determines the zonal wind, non-zonal eddy transports, and eddy momentum fluxes, while the photochemical system includes the important reactions affecting the concentrations of ozone and other relevant trace constituents in the stratosphere. Experiments are carried out by changing the position of the sun every day and evaluating the daily average photodissociation integrals for the relevant minor constituents and ozone heating. Values are found for the ambient stratosphere and a stratosphere perturbed by solar cycle variations, and a rough comparison is made with observed ozone and temperature trends.

Vupputuri, R. K. R.↗
DOE OSTI2021

Thin Water Films Enable Low-Temperature Magnesite Growth Under Conditions Relevant to Geologic Carbon Sequestration

Injecting supercritical CO2 (scCO2) into basalt formations for long-term storage is a promising strategy for mitigating CO2 emissions. Mineral carbonation can result in permanent entrapment of CO2; however, carbonation kinetics in thin H2O films in humidified scCO2 is not well understood. We investigated forsterite (Mg2SiO4) carbonation to magnesite (MgCO3) via amorphous magnesium carbonate (AMC; MgCO3·xH2O, 0.5 < x < 1), with the goal to establish the fundamental controls on magnesite growth rates at low H2O activity and temperature. Experiments were conducted at 25, 40, and 50 °C in 90 bar CO2 with a H2O film thickness on forsterite that averaged 1.78 ± 0.05 monolayers. In situ infrared spectroscopy was used to monitor forsterite dissolution and the growth of AMC, magnesite, and amorphous SiO2 as a function of time. Geochemical kinetic modeling showed that magnesite was supersaturated by two to three orders of magnitude and grew according to a zero-order rate law. The results indicate that the main drivers for magnesite growth are sustained high supersaturation coupled with low H2O activity, a combination of thermodynamic conditions not attainable in bulk aqueous solution. This improved understanding of reaction kinetics can inform subsurface reactive transport models for better predictions of CO2 fate and transport.

Kerisit, Sebastien N.↗
NASA NTRS2018

Average Versus High Surface Ozone Levels over the Continental USA: Model Bias, Background Influences, and Interannual Variability

US background ozone (O3) includes O3 produced from anthropogenic O3 precursors emitted outside of the USA, from global methane, and from any natural sources. Using a suite of sensitivity simulations in the GEOS-Chem global chemistry transport model, we estimate the influence from individual background sources versus US anthropogenic sources on total surface O3 over 10 continental US regions from 2004 to 2012. Evaluation with observations reveals model biases of +0-19ppb in seasonal mean maximum daily 8h average (MDA8) O3, highest in summer over the eastern USA. Simulated high-O3 events cluster too late in the season. We link these model biases to excessive regional O3 production (e.g., US anthropogenic, biogenic volatile organic compounds (BVOCs), and soil NOx, emissions), or coincident missing sinks. On the 10 highest observed O3 days during summer (O3_top10obs_JJA), US anthropogenic emissions enhance O3 by 5-11ppb and by less than 2ppb in the eastern versus western USA. The O3 enhancement from BVOC emissions during summer is 1-7 ppb higher on O3_top10obs_JJA days than on average days, while intercontinental pollution is up to 2ppb higher on average versus on O3_top10obs_JJA days. During the summers of 2004-2012, monthly regional mean US background O3 MDA8 levels vary by up to 15ppb from year to year. Observed and simulated summertime total surface O3 levels on O3_top10obs_JJA days decline by 3ppb (averaged over all regions) from 2004-2006 to 2010-2012, reflecting rising US background (+2ppb) and declining US anthropogenic O3 emissions (6ppb) in the model. The model attributes interannual variability in US background O3 on O3_top10obs days to natural sources, not international pollution transport. We find that a 3-year averaging period is not long enough to eliminate interannual variability in background O3 on the highest observed O3 days.

Guo, Jean J.↗
DOE OSTI2020

Semiclassical model for calculating exciton and polaron pair energetics at interfaces

Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing classical models of dielectric interfaces by incorporating results from ab initio calculations, allowing us to calculate exciton and polaron binding energies more accurately. We demonstrate the predictive capabilities of this new model using two interfaces: (i) the boron subphthalocyanine chloride (SubPc) and C60 interface, which is an archetype for many organic photovoltaic devices; and (ii) pentacene and silicon (1 0 0), which represents a hybrid between organic and inorganic semiconductors. Overall, our calculations predict that the insertion of molecular dipoles at interfaces can be used for improving polaron pair dissociation and that sharp transitions in dielectric permittivity can have a stronger effect on the polaron pair dissociation than even the electron-hole Coulomb interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uranium carbonate complexes demonstrate drastic decrease in stability at elevated temperatures

Quantitative understanding of uranium transport by high temperature fluids is crucial for confident assessment of its migration in a number of natural and artificially induced contexts, such as hydrothermal uranium ore deposits and nuclear waste stored in geological repositories. An additional recent and atypical context would be the seawater inundated fuel of the Fukushima Daiichi Nuclear Power Plant. Given its wide applicability, understanding uranium transport will be useful regardless of whether nuclear power finds increased or decreased adoption in the future. The amount of uranium that can be carried by geofluids is enhanced by the formation of complexes with inorganic ligands. Carbonate has long been touted as a critical transporting ligand for uranium in both ore deposit and waste repository contexts. However, this paradigm has only been supported by experiments conducted at ambient conditions. We have experimentally evaluated the ability of carbonate-bearing fluids to dissolve (and therefore transport) uranium at high temperature, and discovered that in fact, at temperatures above 100 °C, carbonate becomes almost completely irrelevant as a transporting ligand. This demands a re-evaluation of a number of hydrothermal uranium transport models, as carbonate can no longer be considered key to the formation of uranium ore deposits or as an enabler of uranium transport from nuclear waste repositories at elevated temperatures.

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

Comparing pion production in transport simulations of heavy-ion collisions at 270⁢𝐴 MeV under controlled conditions

Within the TMEP, we present a detailed study of the performance of different transport models in Sn+Sn collisions at 270A MeV, and put particular emphasis on the production of pions and Delta resonances, which have been used as probes of the nuclear symmetry energy. We prescribe a common and rather simple physics model, and follow in detail the results of 4 BUU models and 6 QMD models. The nucleonic evolution of the collision and the nucleonic observables in these codes do not completely converge, but the differences among the codes can be understood as being due to several reasons: the basic differences between BUU and QMD models in the representation of the phase-space distributions, computational differences in the mean-field evaluation, and differences in the adopted strategies for the Pauli blocking in the collision integrals. For pionic observables, we find that a higher maximum density leads to an enhanced pion yield and a reduced pi- pi+ yield ratio, while a more effective Pauli blocking generally leads to a slightly suppressed pion yield and an enhanced pi- pi+ yield ratio. We specifically investigate the effect of the Coulomb force, and find that it increases the total pi- pi+ yield ratio but reduces the ratio at high pion energies, although differences in its implementations do not have a dominating role in the differences among the codes. Taking into account only the results of codes that strictly follow the homework specifications, we find a convergence of the codes in the final charged pion yield ratio to a 1 sigma deviation of about 5%. Furthermore, the uncertainty is expected to be reduced to about 1.6% if the same or similar strategies and ingredients, i.e., an improved Pauli blocking and calculation of the non-linear term in the mean-field potential, are similarly used in all codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Comprehensive Analysis of the Neutrino Process in Core-collapsing Supernovae

We investigate the neutrino flavor change effects due to neutrino self-interaction and shock wave propagation, as well as the matter effects on the neutrino process in core-collapsing supernovae (CCSNe). For the hydrodynamics, we use two models: a simple thermal bomb model and a specified hydrodynamics model for SN1987A. For the presupernova model, we take an updated model, adjusted to explain SN1987A, which employs recent developments in the (n, γ) reaction rates for nuclei near the stability line (A ~ 100). As for the neutrino luminosity, we adopt two different models: equivalent neutrino luminosity and nonequivalent luminosity models. The latter is taken from a synthetic analysis of CCSN simulation data, which quantitatively presented the results obtained by various neutrino transport models. Relevant neutrino-induced reaction rates are calculated using a shell model for light nuclei and a quasiparticle random phase approximation model for heavy nuclei. For each model, we present abundances of the light nuclei ( 7 Li, 7 Be, 11 B, and 11 C) and the heavy nuclei ( 92 Nb, 98 Tc, 138 La, and 180 Ta) produced by the neutrino process. The light nuclei abundances turn out to be sensitive to the Mikheyev–Smirnov–Wolfenstein (MSW) region around O-Ne-Mg layer while the heavy nuclei are mainly produced prior to the MSW region. Through detailed analyses, we find that neutrino self-interaction becomes a key ingredient, in addition to the MSW effect, for understanding the neutrino process and the relevant nuclear abundances. The normal mass hierarchy is shown to be more compatible with the meteorite data. The main nuclear reactions for each nucleus are also investigated in detail.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

A near-wall two-equation model for compressible turbulent flows

A near-wall two-equation turbulence model of the K - epsilon type is developed for the description of high-speed compressible flows. The Favre-averaged equations of motion are solved in conjunction with modeled transport equations for the turbulent kinetic energy and solenoidal dissipation wherein a variable density extension of the asymptotically consistent near-wall model of So and co-workers is supplemented with new dilatational models. The resulting compressible two-equation model is tested in the supersonic flat plate boundary layer - with an adiabatic wall and with wall cooling - for Mach numbers as large as 10. Direct comparisons of the predictions of the new model with raw experimental data and with results from the K - omega model indicate that it performs well for a wide range of Mach numbers. The surprising finding is that the Morkovin hypothesis, where turbulent dilatational terms are neglected, works well at high Mach numbers, provided that the near wall model is asymptotically consistent. Instances where the model predictions deviate from the experiments appear to be attributable to the assumption of constant turbulent Prandtl number - a deficiency that will be addressed in a future paper.

Zhang, H. S.↗
NASA NTRS1992

A near-wall two-equation model for compressible turbulent flows

A near-wall two-equation turbulence model of the k-epsilon type is developed for the description of high-speed compressible flows. The Favre-averaged equations of motion are solved in conjunction with modeled transport equations for the turbulent kinetic energy and solenoidal dissipation wherein a variable density extension of the asymptotically consistent near-wall model of So and co-workers is supplemented with new dilatational models. The resulting compressible two-equation model is tested in the supersonic flat plate boundary layer - with an adiabatic wall and with wall cooling - for Mach numbers as large as 10. Direct comparisons of the predictions of the new model with raw experimental data and with results from the K-omega model indicate that it performs well for a wide range of Mach numbers. The surprising finding is that the Morkovin hypothesis, where turbulent dilatational terms are neglected, works well at high Mach numbers, provided that the near wall model is asymptotically consistent. Instances where the model predictions deviate from the experiments appear to be attributable to the assumption of constant turbulent Prandtl number - a deficiency that will be addressed in a future paper.

Zhang, H. S.↗
NASA NTRS1992

Simulation of electron transport in quantum well devices

Double barrier resonant tunneling diodes (DBRTD) have received much attention as possible terahertz devices. Despite impressive experimental results, the specifics of the device physics (i.e., how the electrons propagate through the structure) are only qualitatively understood. Therefore, better transport models are warranted if this technology is to mature. In this paper, the Lattice Wigner function is used to explain the important transport issues associated with DBRTD device behavior.

Miller, D. R.↗