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DOE OSTI2023

Comparative Study and Validation of Photovoltaic Model Formulations for the IBPSA Modelica Library based on Rooftop Measurement Data

Domain-overarching system models are crucial to investigate sector coupling concepts. Specifically, the coupling of building and electrical energy systems becomes crucial to integrate renewable energy sources such as photovoltaic power systems (PV). For such interdisciplinary simulation models, Modelica is a suitable language. However, most open-source Modelica libraries are either domain-specific or lack simple-to-parameterize PV models. We close this gap by developing a PV model for the IBPSA Modelica library. The model comprises two I-V-characteristic models and three mounting-dependent approaches to calculate the cell temperature. The I-V-characteristic models follow a single- and two-diodes approach. This study uses measurement data from a rooftop PV system in Berlin, Germany, for validation. The focus lies on comparing the implemented single- and two-diodes approach. Results prove that both models accurately calculate the modules’ DC power output and cell temperature. The two-diodes approach slightly outperforms the single-diode one at the expense of a higher parameterization effort.

Maier, Laura↗

DOE OSTI2018

Impact of Physics Parameterization Ordering in a Global Atmosphere Model

Abstract Because weather and climate models must capture a wide variety of spatial and temporal scales, they rely heavily on parameterizations of subgrid‐scale processes. The goal of this study is to demonstrate that the assumptions used to couple these parameterizations have an important effect on the climate of version 0 of the Energy Exascale Earth System Model (E3SM) General Circulation Model (GCM), a close relative of version 1 of the Community Earth System Model (CESM1). Like most GCMs, parameterizations in E3SM are sequentially split in the sense that parameterizations are called one after another with each subsequent process feeling the effect of the preceding processes. This coupling strategy is noncommutative in the sense that the order in which processes are called impacts the solution. By examining a suite of 24 simulations with deep convection, shallow convection, macrophysics/microphysics, and radiation parameterizations reordered, process order is shown to have a big impact on predicted climate. In particular, reordering of processes induces differences in net climate feedback that are as big as the intermodel spread in phase 5 of the Coupled Model Intercomparison Project. One reason why process ordering has such a large impact is that the effect of each process is influenced by the processes preceding it. Where output is written is therefore an important control on apparent model behavior. Application of k ‐means clustering demonstrates that the positioning of macro/microphysics and shallow convection plays a critical role on the model solution.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer

The aggregation of clay minerals in liquid water exemplifies colloidal self-assembly in nature. These negatively charged aluminosilicate platelets interact through multiple mechanisms with different sensitivities to particle shape, surface charge, aqueous chemistry, and interparticle distance and exhibit complex aggregation structures. Experiments have difficulty resolving the associated colloidal assemblages at the scale of individual particles. Conversely, all-atom molecular dynamics (MD) simulations provide detailed insight on clay colloidal interaction mechanisms, but they are limited to systems containing a few particles. We develop a new coarse-grained (CG) model capable of representing assemblages of hundreds of clay particles with accuracy approaching that of MD simulations, at a fraction of the computational cost. Our CG model is parameterized based on MD simulations of a pair of smectite clay particles in liquid water. A distinctive feature of our model is that it explicitly represents the electrical double layer (EDL), i.e., the cloud of charge-compensating cations that surrounds the clay particles. Our model captures the simultaneous importance of long-range colloidal interactions (i.e., interactions consistent with simplified analytical models, already included in extant clay CG models) and short-range interactions such as ion correlation and surface and ion hydration effects. The resulting simulations correctly predict, at low solid-water ratios, the existence of ordered arrangements of parallel particles separated by water films with a thickness up to ~10 nm and, at high solid-water ratios, the coexistence of crystalline and osmotic swelling states, in agreement with experimental observations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

An extended moments model of quantum efficiency for metals and semiconductors

The complexity of photocathode designs and detector materials, and the need to model their performance for short pulse durations, response to high frequency photons, presence of coatings and/or thinness of the absorptive layer, necessitates modifications to three-step and moments models of photoemission that are used in simulation codes. Here, methods to include input from computationally intensive approaches, such as density functional theory to model optical properties and transfer matrix approaches to treat emission from the surface or transport past coatings, by means of parametric models are demonstrated. First, a technique to accurately represent optical behavior so as to model reflectivity and penetration depth is given. Second, modifications to bulk models arising from the usage of thin film architectures, and a means to rapidly calculate them, is provided. Third, a parameterization to model the impact of wells associated with coatings and surface layers on the transmission probably is given. In all cases, the methods are computationally efficient and designed to allow for including input from numerically intensive approaches that would otherwise be unavailable for simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Probing Galaxy assembly bias in BOSS galaxies using void probabilities

ABSTRACT We measure the void probability function (VPF) of galaxies in the Baryon Oscillation Spectroscopic Survey (BOSS). The VPF provides complementary information to standard two-point statistics in that it is sensitive to galaxy bias in the most extreme underdensities in the cosmic web. Thus, the VPF is ideal for testing whether halo occupation of galaxies depends on large-scale density, an effect known as galaxy assembly bias. We find that standard HOD model – one parameterized by halo mass only – fit only to the two-point function, accurately predicts the VPF. Additionally, for HOD models where density dependence is explicitly incorporated, the best-fitting models fit to the combination of the correlation function and the VPF have zero density dependence. Thus, galaxy assembly bias is not a strong source of systematic uncertainty when modelling the clustering of massive galaxies.

Walsh, Kilian↗

DOE OSTI2022

Cosmological constraints on dark matter interactions with ordinary matter

Dark matter interactions with electrons or protons during the early Universe leave imprints on the cosmic microwave background and the matter power spectrum, and can be probed through cosmological and astrophysical observations. These interactions lead to momentum and heat exchange between the ordinary and dark matter components, which in turn results in a transfer of pressure from the ordinary to the dark matter. Here, we explore these interactions using a diverse suite of data: cosmic microwave background anisotropies, baryon acoustic oscillations, the Lyman-α forest, and the abundance of Milky-Way subhalos. We derive constraints using model-independent parameterizations of the dark matter–electron and dark matter–proton interaction cross sections and map these constraints onto concrete dark matter models. Our constraints are complementary to other probes of dark matter interactions with ordinary matter, such as direct detection, big bang nucleosynthesis, various astrophysical systems, and accelerator-based experiments. They exclude sufficiently large cross sections for a large range of dark matter masses, which cannot be accessed by direct-detection experiments due to the overburden from the Earth’s atmosphere or crust.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

A Subgrid Approach for Modeling Microtopography Effects on Overland Flow

Microtopography, or heterogeneities in the elevation across scales much smaller than the domain of interest, plays a critical role in surface water retention, surface/subsurface interactions, and runoff. Resolving microtopographic influences on flow requires high–resolution simulations, which are computationally demanding even when considering the surface system in isolation and even more so when surface flow is one component in integrated simulations that couple surface flow with unsaturated subsurface flow. There is thus significant motivation for models that allow the effects of subgrid microtopography to be better represented. Subgrid models modify coarsened models to capture the microtopography–induced nonlinear effects on hydrologic processes. We present a subgrid model that alters the water storage and flow terms in the diffusion wave equation for surface flow. Stochastically generated microtopography with strongly contrasting spatial structure, high–resolution digital elevation maps from a polygonal tundra site on the North Slope of Alaska and a hummocky microtopography from a field site in Northern Minnesota are used to assess the accuracy and applicability of the subgrid model to disparate landscapes. Approaches for determining subgrid model parameters are tested and simulation results using the subgrid model are compared to benchmark fine–scale simulations and to coarse simulations that ignore microtopography. Our findings confirm that a properly parameterized subgrid model greatly improves the coarse–scale representation of hydrographs and total water content in the system. Furthermore, using the polygonal tundra example, we propose and test a strategy for moving to application–relevant spatial scales by combining microtopography classification and a few fine–scale simulations on small subdomains.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

The extended Baryon Oscillation Spectroscopic Survey: Variability selection and quasar luminosity function

The extended Baryon Oscillation Spectroscopic Survey of the Sloan Digital Sky Survey (SDSS-IV/eBOSS) has an extensive quasar program that combines several selection methods. Among these, the photometric variability technique provides highly uniform samples, which are unaffected by the redshift bias of traditional optical-color selections, when z = 2.7-3.5 quasars cross the stellar locus or when host galaxy light affects quasar colors at z< 0.9. We present the variability selection of quasars in eBOSS, focusing on a specific program that led to a sample of 13 876 quasars to g dered = 22.5 over a 94.5 deg 2 region in Stripe 82, which has an areal density 1.5 times higher than over the rest of the eBOSS footprint. We use these variability-selected data to provide a new measurement of the quasar luminosity function (QLF) in the redshift range of 0.68 g (z = 2) = -21.80 at low redshift and to M g (z = 2) = -26.20 at z ~ 4. We fit the QLF using two independent double-power-law models with ten free parameters each. The first model is a pure luminosity-function evolution (PLE) with bright-end and faint-end slopes allowed to be different on either side of z = 2.2. The other is a simple PLE at z< 2.2, combined with a model that comprises both luminosity and density evolution (LEDE) at z> 2.2. Both models are constrained to be continuous at z = 2.2. They present a flattening of the bright-end slope at high redshift. The LEDE model indicates a reduction of the break density with increasing redshift, but the evolution of the break magnitude depends on the parameterization. The models are in excellent accord, predicting quasar counts that agree within 0.3% (resp., 1.1%) to g< 22.5 (resp., g< 23). The models are also in good agreement over the entire redshift range with models from previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Tumor response parameters for head and neck cancer derived from tumor-volume variation during radiation therapy

Purpose: The main goal of this paper is to reconstruct a distribution of cell survival fractions from tumor-volume variation for a heterogeneous group of head and neck cancer patients and compare this distribution to the data from predictive assays. Methods: To characterize the tumor-volume variation during radiation therapy treatment, the authors use a two-level tumor-volume model of cell population that separates the entire tumor cell population into two subpopulations of viable cells and lethally damaged cells. This parameterized radiobiological model is integrated with a least squares objective function and a simulated annealing optimization algorithm to describe time-dependent tumor-volume variation rates in individual patients. Several constraints have been used in the optimization problem because tumor-volume variation during radiotherapy is described by a sum of exponentials; therefore, the problem of accurately fitting a model to measured data is ill-posed. The model was applied to measured tumor-volume variation curves from a clinical study on tumor-volume variation during radiotherapy for 14 head and neck cancer patients in which an integrated CT/linear particle accelerator (LINAC) system was used for tumor-volume measurements. Results: The two-level cell population tumor-volume modeling is capable of describing tumor-volume variation throughout the entire treatment for 11 of the 14 patients. For three patients, the tumor-volume variation was described only during the initial part of treatment, a fact that may be related to the neglected hypoxia in the two-level approximation. The predicted probability density distribution for the survival fractions agrees with the data obtained using in vitro studies with predictive assays. The mean value 0.35 of survival fraction obtained in this study is larger than the value 0.32 from in vitro studies, which could be expected because of greater repair in vivo. The mean half-life obtained in this study for the head-and-neck squamous cell carcinoma (SCC) is equal to 3.8 mean potential doubling times, which agrees with 4.0 mean potential doubling times obtained previously for lung SCC. Conclusions: The distribution of cell survival fractions obtained in this study support the hypothesis that the tumor-volume variation during radiotherapy treatment for head and neck cancer can be described by the two-level cell population tumor-volume model. This model can be used for in vivo evaluation of patient-specific radiobiological parameters that are needed for tumor-control probability evaluation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Utilization of Model Predictive Control to Balance Power Absorption Against Load Accumulation

Wave energy converter (WEC) control strategies have been primarily focused on maximizing power absorption. The use of model predictive control strategies allows for a finite-horizon, multiterm objective function to be solved. This work utilizes a multiterm objective function to maximize power absorption while minimizing the structural loads on the WEC system. Furthermore, a Kalman filter and autoregressive model were used to estimate and forecast the wave exciting force and predict the future dynamics of the WEC. The WEC's power-take-off time-averaged power and structural loads under a perfect forecast assumption in irregular waves were compared against results obtained from the Kalman filter and autoregressive model to evaluate model predictive control performance.

16 TIDAL AND WAVE POWER↗

DOE OSTI2015

Modeling methane emissions from arctic lakes: Model development and site‐level study

Abstract To date, methane emissions from lakes in the pan‐arctic region are poorly quantified. In order to investigate the response of methane emissions from this region to global warming, a process‐based climate‐sensitive lake biogeochemical model was developed. The processes of methane production, oxidation, and transport were modeled within a one‐dimensional sediment and water column. The sizes of 14 C‐enriched and 14 C‐depleted carbon pools were explicitly parameterized. The model was validated using observational data from five lakes located in Siberia and Alaska, representing a large variety of environmental conditions in the arctic. The model simulations agreed well with the measured water temperature and dissolved CH 4 concentration (mean error less than 1°C and 0.2 μM, respectively). The modeled CH 4 fluxes were consistent with observations in these lakes. We found that bubbling‐rate‐controlling nitrogen (N 2 ) stripping was the most important factor in determining CH 4 fraction in bubbles. Lake depth and ice cover thickness in shallow waters were also controlling factors. This study demonstrated that the thawing of Pleistocene‐aged organic‐rich yedoma can fuel sediment methanogenesis by supplying a large quantity of labile organic carbon. Observations and modeling results both confirmed that methane emission rate at thermokarst margins of yedoma lakes was much larger (up to 538 mg CH 4 m −2 d −1 ) than that at nonthermokarst zones in the same lakes and a nonyedoma, nonthermokarst lake (less than 42 mg CH 4 m −2 d −1 ). The seasonal variability of methane emissions can be explained primarily by energy input and organic carbon availability.

Tan, Zeli↗

DOE OSTI2022

A New 1-step Arrhenius Decomposition Model for PBX 9501: Calibration with Isochoric-Adiabatic High-Activation-Energy Asymptotics and Uncertainty Quantification

Here we present a new 1-step Arrhenius thermal decomposition model of PBX 9501. As opposed to previous studies, we use high-energy asymptotic theory, and previously published equations of state to parameterize the model to experimental critical-time data. The model parameters were fit to experimental data using a bootstrapping procedure to capture the effects of experimental uncertainty. Subsequent implementation of the model in a chemicalkinetics ODE solver shows good agreement of times to ignition vs initial temperature in isochoric thermal explosion calculations with the results of the high-energy asymptotic theory. We also compare the resultant ZND structures to those of one of our previously calibrated burn models.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2016

Design principles and field performance of a solar spectral irradiance meter

Not Available

Tatsiankou, V.↗

DOE OSTI2017

How Do Type Ia Supernova Nebular Spectra Depend on Explosion Properties? Insights from Systematic Non-LTE Modeling

We present a radiative transfer code to model the nebular phase spectra of supernovae (SNe) in non-LTE (NLTE). We apply it to a systematic study of SNe Ia using parameterized 1D models and show how nebular spectral features depend on key physical parameters, such as the time since explosion, total ejecta mass, kinetic energy, radial density profile, and the masses of {sup 56}Ni, intermediate-mass elements, and stable iron-group elements. We also quantify the impact of uncertainties in atomic data inputs. We find the following. (1) The main features of SN Ia nebular spectra are relatively insensitive to most physical parameters. Degeneracy among parameters precludes a unique determination of the ejecta properties from spectral fitting. In particular, features can be equally well fit with generic Chandrasekhar mass (M{sub ch}), sub-M{sub Ch}, and super-M{sub Ch} models. (2) A sizable (≳0.1 M{sub ⊙}) central region of stable iron-group elements, often claimed as evidence for M{sub Ch} models, is not essential to fit the optical spectra and may produce an unusual flat-top [Co iii] profile. (3) The strength of [S iii] emission near 9500 Å can provide a useful diagnostic of explosion nucleosynthesis. (4) Substantial amounts (≳0.1 M{sub ⊙}) of unburned C/O mixed throughout the ejecta produce [O iii] emission not seen in observations. (5) Shifts in the wavelength of line peaks can arise from line-blending effects. (6) The steepness of the ejecta density profile affects the line shapes, offering a constraint on explosion models. (7) Uncertainties in atomic data limit the ability to infer physical parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Utilization of Model Predictive Control to Balance Power Absorption Against Load Accumulation: Preprint

16 TIDAL AND WAVE POWER↗

DOE OSTI2016

Carbon and energy fluxes in cropland ecosystems: a model-data comparison

Croplands are extremely productive ecosystems that contribute to land–atmosphere exchange of carbon, energy, and water during their short growing seasons. We evaluated and compared net ecosystem exchange (NEE), latent heat flux (LE), and sensible heat flux (H) simulated by a suite of ecosystem models at five agricultural eddy covariance flux tower sites in the central United States as part of the North American Carbon Program Site Synthesis project. Most of the models overestimated H and underestimated LE during the growing season, leading to overall higher Bowen ratios compared to the observations. Most models systematically under predicted NEE, especially at rain-fed sites. Certain crop-specific models that were developed considering the high productivity and associated physiological changes in specific crops better predicted the NEE and LE at both rain-fed and irrigated sites. Models with specific parameterization for different crops better simulated the inter-annual variability of NEE for maize-soybean rotation compared to those models with a single generic crop type. Stratification according to basic model formulation and phenological methodology did not explain significant variation in model performance across these sites and crops. The under prediction of NEE and LE and over prediction of H by most of the models suggests that models developed and parameterized for natural ecosystems cannot accurately predict the more robust physiology of highly bred and intensively managed crop ecosystems. When coupled in Earth System Models, it is likely that the excessive physiological stress simulated in many land surface component models leads to overestimation of temperature and atmospheric boundary layer depth, and underestimation of humidity and CO 2 seasonal uptake over agricultural regions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Final DOE-ASR Report for the Project “Advancing our Understanding and the Remote Sensing of Ice Clouds”

This project has evolved during its execution, and what follows are the key project findings. This project has arguably provided the first global view of how cirrus cloud (defined as having cloud base temperature T < 235 K) nucleation physics (evaluated through satellite retrievals of ice particle number concentration Ni, effective diameter De and ice water content IWC) evolves with the seasons for a given temperature, latitude zone and surface type (e.g. ocean vs. land), based on a new satellite remote sensing method developed for this project. The retrieval method is unique in that it is very sensitive to the small ice crystals that govern the number concentration Ni, allowing Ni to be retrieved. The method currently samples single-layer cirrus clouds having visible optical depth ranging from about 0.3 to 3.0, using co-located observations from the Infrared Imaging Radiometer (IIR) and from the CALIOP (Cloud and Aerosol Lidar with Orthogonal Polarization) lidar aboard the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) polar orbiting satellite, employing IIR channels at 10.6 μm and 12.05 μm. Retrievals of Ni are primarily used to estimate the cirrus cloud formation mechanism; that is, either homo- or heterogeneous ice nucleation (henceforth hom and het). This is possible since, in general, hom produces more than an order of magnitude more ice crystals than does het. Thus the retrievals provide insight on how these mechanisms change with the seasons for a given latitude zone or region, based on the years 2008 and 2013. Using a conservative criterion for hom cirrus, on average, the sampled cirrus clouds formed through hom occur about 43% of the time in the Arctic and 50% of the time in the Antarctic, and during winter at mid-latitudes in the Northern Hemisphere, hom cirrus occur 37% of the time. Elsewhere (and during other seasons in the Northern Hemisphere mid-latitudes), this hom cirrus fraction is lower, and it is lowest in the tropics. Thus, the microphysical properties of cirrus clouds in the Polar Regions are much different than they are in the tropics; something unknown prior to this study. Moreover, the frequency of cirrus cloud occurrence in the Polar Regions varies strongly with season, peaking during winter in the Arctic and during spring in the Antarctic. Considering these seasonal changes in microphysics and inferred cloud coverage, this leads us to speculate that the buildup of Arctic cirrus during winter may significantly contribute to tropospheric heating in that region, possibly affecting winter jet-stream dynamics and mid-latitude weather patterns through the thermal-wind balance relationship. This cirrus cloud research provides essential guidance for realistically representing cirrus clouds in climate models; guidance previously unavailable. For example, mid-latitude hom cirrus were widespread during winter over or nearby mountainous terrain, evidently due to mountain-induced waves that produce strong updrafts at cirrus cloud levels. The treatment of turbulent mountain stress and gravity waves will likely need to be improved in climate models in order to adequately represent cirrus clouds outside the tropics. Another goal of this project was to develop a ground-based 94-GHz radar retrieval for winter snowstorms, based on (1) an improved analytical framework describing the interaction of radiation from radar with snowfall and (2) the development of a steady-state snow growth model that predicts the height-evolution of the ice particle size distribution through ice particle growth by vapor diffusion, aggregation and riming (i.e. the growth of snow through collisions with supercooled cloud droplets). Although activities (1) and (2) were completed, there was insufficient time to test and finalize the radar retrieval scheme. However, activity (2) provided a new method for relating ice particle mass “m” and projected area “A” to the ice particle maximum dimension “D”. The ice cloud microphysical processes (which determine ice cloud radiative properties) in climate models are parameterized in terms of these m-D and A-D relationships. By improving these relationships, the ice cloud radiative properties in Community Atmosphere Model version 5, or CAM5 (an atmosphere global climate model, or GCM) were improved. Student funding from the University of Nevada, Reno, was combined with funds from this project to conduct some basic research on the mechanism of the North American monsoon, or NAM. Federal research on the NAM has dwindled since 2006, but atmospheric soundings taken during research vessel cruises in the Gulf of California (GC) during the North American Monsoon Experiment (NAME) were used to reveal a likely mechanism that explains the relationship between an intrusion of tropical warm water into the GC during late spring-early summer and the onset of relatively heavy NAM rainfall in northwest Mexico and the southwestern United States. These soundings, combined with reanalysis data, satellite sea surface temperatures and satellite measurements of outgoing longwave radiation were used to develop and provide evidence for a planetary-scale NAM mechanism. As far as we know, no other physical explanation has been offered for the spring-summer evolution of the NAM system.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Design Methods, Tools, and Data for Ceramic Solar Receivers Year 1 Continuation Report

This report describes the first year of work on a project to develop the methods, tools, and data required to analyze high temperature ceramic Concentrating Solar Power (CSP) components. This first year focused on developing the methods and data required for a time-independent assessment of potential components, focusing in particular on ceramic solar receivers. The report describes both model development and testing work focused on accomplishing this goal. Our overall conclusion is that high temperature ceramic CSP components are viable and could provide a means to overcome the expected low reliability and short service life for equivalent components constructed from Ni-based superalloys. Based on the results reported here, we recommend the project continue to Phase II which will develop more sophisticated, realistic models for time-dependent failure of ceramics operating in expected CSP component conditions and develop the time-dependent ceramic test data needed to parameterize these models, using commercial SiC as a reference material.

14 SOLAR ENERGY↗