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DOE OSTI2026

Electromagnetic Transient Modeling of Large Data Centers for Grid-Level Studies: Beta Release

The magnitude and complexity of electricity usage patterns from large data centers are having significant impacts on the operation and dynamics of the power grid; grid operators and planners require a range of specialized data center models to properly evaluate these impacts and specify technical solutions as needed. Towards addressing this need, Pacific Northwest National Laboratory (PNNL) has developed a library of electromagnetic transient (EMT) models for grid-level studies of data centers called the data center model library (DML). This report describes how the DML was created and how it may properly be used. This report details the DML’s beta release, completed in July 2026. This is a revision and expansion of the alpha release, which was made available in January 2026 The models present in the DML are generic models; subject matter expertise and additional technical data are needed to modify these models before they can represent any real data center. However, they will significantly reduce the level of effort required to develop site-specific models and can serve as a common starting point to guide industry towards a more refined consensus. Most of the models within DML are dedicated to representing the power electronics interfaces commonly used in modern data centers, such as double-conversion uninterruptible power supplies and single-phase power factor correction converters. These models are intended for use in grid-level studies and are a simplified aggregation of many small components. That said, background material on the physical and electrical design of large data centers is provided as companion material so that users can be aware of many of the details which have been omitted or streamlined as a matter of practical necessity. Additionally, guidance on the application of EMT analysis for data center interconnection studies is provided, which aids users in identifying when the DML is necessary and what sort of additional model development may be necessary for conducting real-world studies.

electromagnetic transients↗

DOE OSTI2019

A Community EcoHealth Index from EnviroAtlas Ecosystem Services Metrics

Human health is inextricably tied to ecosystem services (ES), including those associated with greenspace in urban communities. EnviroAtlas provides close to 100 maps of ES metrics based on high-resolution land cover data in featured communities across the contiguous United States. Using selected EnviroAtlas ES metrics, a Community EcoHealth Index (CEHI) was created based on an ecohealth framework including health promotion and hazard buffering domains. Aggregation of eight selected ES metrics in these domains entailed a weighted distance measure, where objective, data-driven weights were generated. CEHI was calculated by Census Block Group (CBG) at both the local level and the national level for 22 EnviroAtlas communities. Results were mapped to show one- to five-star CBGs or neighborhoods within and across all 22 featured communities. At the national level, CEHI favors communities in forested ecoregions. The local version of CEHI is more appropriate to inform social, economic, and environmental decision-making for improving community ES associated with human health.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Evaluation of wetland methane emissions across North America using atmospheric data and inverse modeling

Existing estimates of methane (CH 4 ) fluxes from North American wetlands vary widely in both magnitude and distribution. In light of these differences, this study uses atmospheric CH 4 observations from the US and Canada to analyze seven different bottom-up, wetland CH 4 estimates reported in a recent model comparison project. We first use synthetic data to explore whether wetland CH 4 fluxes are detectable at atmospheric observation sites. We find that the observation network can detect aggregate wetland fluxes from both eastern and western Canada but generally not from the US. Based upon these results, we then use real data and inverse modeling results to analyze the magnitude, seasonality, and spatial distribution of each model estimate. The magnitude of Canadian fluxes in many models is larger than indicated by atmospheric observations. Many models predict a seasonality that is narrower than implied by inverse modeling results, possibly indicating an oversensitivity to air or soil temperatures. The LPJ-Bern and SDGVM models have a geographic distribution that is most consistent with atmospheric observations, depending upon the region and season. Lastly, these models utilize land cover maps or dynamic modeling to estimate wetland coverage while most other models rely primarily on remote sensing inundation data.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Aggregate Load Controllers and Associated Methods

Aggregate load controllers and associated methods are described. According to one aspect, a method of operating an aggregate load controller includes using an aggregate load controller having an initial state, applying a stimulus to a plurality of thermostatic controllers which are configured to control a plurality of respective thermostatic loads which receive electrical energy from an electrical utility to operate in a plurality of different operational modes, accessing data regarding a response of the thermostatic loads as a result of the applied stimulus, using the data regarding the response, determining a value of at least one design parameter of the aggregate load controller, and using the determined value of the at least one design parameter, configuring the aggregate load controller to control amounts of the electrical energy which are utilized by the thermostatic loads.

47 OTHER INSTRUMENTATION↗

NASA NTRS2013

Mapping Impervious Surfaces Globally at 30m Resolution Using Global Land Survey Data

Impervious surfaces, mainly artificial structures and roads, cover less than 1% of the world's land surface (1.3% over USA). Regardless of the relatively small coverage, impervious surfaces have a significant impact on the environment. They are the main source of the urban heat island effect, and affect not only the energy balance, but also hydrology and carbon cycling, and both land and aquatic ecosystem services. In the last several decades, the pace of converting natural land surface to impervious surfaces has increased. Quantitatively monitoring the growth of impervious surface expansion and associated urbanization has become a priority topic across both the physical and social sciences. The recent availability of consistent, global scale data sets at 30m resolution such as the Global Land Survey from the Landsat satellites provides an unprecedented opportunity to map global impervious cover and urbanization at this resolution for the first time, with unprecedented detail and accuracy. Moreover, the spatial resolution of Landsat is absolutely essential to accurately resolve urban targets such a buildings, roads and parking lots. With long term GLS data now available for the 1975, 1990, 2000, 2005 and 2010 time periods, the land cover/use changes due to urbanization can now be quantified at this spatial scale as well. In the Global Land Survey - Imperviousness Mapping Project (GLS-IMP), we are producing the first global 30 m spatial resolution impervious cover data set. We have processed the GLS 2010 data set to surface reflectance (8500+ TM and ETM+ scenes) and are using a supervised classification method using a regression tree to produce continental scale impervious cover data sets. A very large set of accurate training samples is the key to the supervised classifications and is being derived through the interpretation of high spatial resolution (approx. 2 m or less) commercial satellite data (Quickbird and Worldview2) available to us through the unclassified archive of the National Geospatial Intelligence Agency (NGA). For each continental area several million training pixels are derived by analysts using image segmentation algorithms and tools and then aggregated to the 30m resolution of Landsat. Here we will discuss the production/testing of this massive data set for Europe, North and South America and Africa, including assessments of the 2010 surface reflectance data. This type of analysis is only possible because of the availability of long term 30m data sets from GLS and shows much promise for integration of Landsat 8 data in the future.

global land survey↗

NASA NTRS2016

Managing and Servicing Physical Oceanographic Data at a NASA Distributed Active Archive Center

The NASA Earth Science Data Information Systems Project funds and operates 12 Distributed Active Archive Center(s) (DAAC) throughout the United States. Of these 12 centers, the Physical Oceanography DAAC (PO.DAAC) is committed to providing long term archival, distribution and stewardship for NASA physical oceanographic data, primarily derived from space-born satellite systems, but also including a growing set of recent and future in situ observations from the SPURS-1 and SPURS-2 campaigns. Notable NASA missions supported include: Seasat, TOPEX/Poseidon, NSCAT, QuikSCAT, ISS-RapidScat, Jason-1, Jason-2/OSTM, GRACE, Aquarius, GHRSST, and MODIS. The following interagency and international missions are also supported by PO.DAAC: AVHRR, Coriolis, DMSP, MetOp-A, MetOp-B, Oceansat-2. The PO.DAAC currently holds 525 datasets in public distribution, spanning the following observational parameters: sea surface temperature, sea surface salinity, ocean color, ocean surface currents, ocean surface wind speed, ocean surface wind direction, sea surface height, significant wave height, ocean water mass/thickness, and sea ice age. A hundred of these datasets are available in near-real-time. Datasets are distributed through a variety of open-source access protocols including FTP, OPeNDAP, and THREDDS. FTP will soon be phased out in favor of a recently introduced HTTPS PO.DAAC Drive interface that supports WebDAV and interoperable machine-to-machine communication. OPeNDAP supports remote data/metadata query, subset, and download. THREDDS provides the features of OPeNDAP with the additional feature of temporal aggregation. PO.DAAC also offers proprietary tools and services to further enhance the data discovery, visualization and analysis experience, including but not limited to: State of the Ocean, Web Services (data/metadata discovery and extraction), HiTIDE Level-2 subsetter, Live Access Server (LAS), Webification (w10nsci), and Rich Site Summary (RSS) Datacasting. To assist with provenance of datasets, PO.DAAC has implemented DOIs for the data it distributes so that they can be properly cited. There is a user forum and helpdesk that contains data recipes and via which users can get guidance. In summary, this presentation aims to provide a general overview of PO.DAAC’s web portal and data holdings along with a set of illustrative examples leading prospective data users into the practical utility of its tools and services.

Moroni, David F.↗

NASA NTRS2012

Climate Change: A New Metric to Measure Changes in the Frequency of Extreme Temperatures using Record Data

Consensus on global warming is the result of multiple and varying lines of evidence, and one key ramification is the increase in frequency of extreme climate events including record high temperatures. Here we develop a metric- called "record equivalent draws" (RED)-based on record high (low) temperature observations, and show that changes in RED approximate changes in the likelihood of extreme high (low) temperatures. Since we also show that this metric is independent of the specifics of the underlying temperature distributions, RED estimates can be aggregated across different climates to provide a genuinely global assessment of climate change. Using data on monthly average temperatures across the global landmass we find that the frequency of extreme high temperatures increased 10-fold between the first three decades of the last century (1900-1929) and the most recent decade (1999-2008). A more disaggregated analysis shows that the increase in frequency of extreme high temperatures is greater in the tropics than in higher latitudes, a pattern that is not indicated by changes in mean temperature. Our RED estimates also suggest concurrent increases in the frequency of both extreme high and extreme low temperatures during 2002-2008, a period when we observe a plateauing of global mean temperature. Using daily extreme temperature observations, we find that the frequency of extreme high temperatures is greater in the daily minimum temperature time-series compared to the daily maximum temperature time-series. There is no such observable difference in the frequency of extreme low temperatures between the daily minimum and daily maximum.

Munasinghe, L.↗

NASA NTRS2009

TRMM .25 deg x .25 deg Gridded Precipitation Text Product

Since the launch of the Tropical Rainfall Measuring Mission (TRMM), the Precipitation Measurement Missions science team has endeavored to provide TRMM precipitation retrievals in a variety of formats that are more easily usable by the broad science community than the standard Hierarchical Data Format (HDF) in which TRMM data is produced and archived. At the request of users, the Precipitation Processing System (PPS) has developed a .25 x .25 gridded product in an easily used ASCII text format. The entire TRMM mission data has been made available in this format. The paper provides the details of this new precipitation product that is designated with the TRMM designator 3G68.25. The format is packaged into daily files. It provides hourly precipitation information from the TRMM microwave imager (TMI), precipitation radar (PR), and TMI/PR combined rain retrievals. A major advantage of this approach is the inclusion only of rain data, compression when a particular grid has no rain from the PR or combined, and its direct ASCII text format. For those interested only in rain retrievals and whether rain is convection or stratiform, these products provide a huge reduction in the data volume inherent in the standard TRMM products. This paper provides examples of the 3G68 data products and their uses. It also provides information about C tools that can be used to aggregate daily files into larger time samples. In addition, it describes the possibilities inherent in the spatial sampling which allows resampling into coarser spatial sampling. The paper concludes with information about downloading the gridded text data products.

Stocker, Erich↗

DOE OSTI2017

Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate

Here we use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw dislocation to be ≈ 7 |b|, which is considerably larger than previous estimates of 1–3 |b| based on displacement fields. The perfect screw upon structural relaxation dissociates into two Shockley partials with partial separation distances of 8.2 Å and 6.6 Å measured from the screw and edge component differential displacement plots, respectively. Similar to a previous electronic structure study on edge dislocation, we find that the core energy of the relaxed screw dislocation is not a constant, but strongly dependent on macroscopic deformations. Next, we use the edge and screw dislocation core energetics data with physically reasonable assumptions to develop a continuum energetics model for an aggregate of dislocations that accounts for the core energy dependence on macroscopic deformations. Further, we use this energetics model in a discrete dislocation network, and from the variations of the core energy with respect to the nodal positions of the network, we obtain the nodal core force which can directly be incorporated into discrete dislocation dynamics frameworks. We analyze and classify the nodal core force into three different contributions based on their decay behavior. Two of these contributions to the core force, both arising from the core energy dependence on macroscopic deformations, are not accounted for in currently used discrete dislocation dynamics models which assume the core energy to be a constant excepting for its dependence on the dislocation line orientation. Using case studies involving simple dislocation structures, we demonstrate that the contribution to the core force from the core energy dependence on macroscopic deformations can be significant in comparison to the elastic Peach–Koehler force even up to distances of 10–15 nm between dislocation structures. Thus, these core effects, whose origins are in the electronic structure of the dislocation core, can play an important role in influencing dislocation-dislocation interactions to much larger distances than considered heretofore.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Strong Lens Discoveries in DESI Legacy Imaging Surveys DR10 with Two Deep Learning Architectures

Abstract We have conducted a search for strong gravitational lensing systems in the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys Data Release 10 (DR10). This paper is the fourth in a series of searches. This is the first catalog of lens candidates covering nearly the entirety of the extragalactic sky south of declination δ ≈ +32 ∘ , all observed by DECam, covering ∼14,000 deg 2 . We impose a z -band magnitude cut of <20 in AB magnitude. We deploy a residual neural network and EfficientNet as an ensemble trained on a compilation of known lensing systems and high-grade candidates as well as nonlenses in the same footprint. The predictions from these two base models are aggregated using a meta-learner. After applying our ensemble to the survey data, we exclude known candidates and systems, and use our own visual inspection portal to rank images in the top 0.01 percentile of all neural network recommendations. We have found 811 lens candidates, five of which are confirmed through Euclid Quick Data Release (Q1). These include 484 new candidates in the Legacy Surveys DR9 footprint, all parts of which have been searched for strong lenses at least once before, either by our group or others. Combining the discoveries from this work with those from the first three papers in this series (335, 1210, and 1512), we have discovered a total of 3868 new candidates in the DESI Legacy Surveys.

Inchausti, Jose Carlos [University of San Francisc↗

DOE OSTI2022

Multimodal X-ray nano-spectromicroscopy analysis of chemically heterogeneous systems

Abstract Understanding the nanoscale chemical speciation of heterogeneous systems in their native environment is critical for several disciplines such as life and environmental sciences, biogeochemistry, and materials science. Synchrotron-based X-ray spectromicroscopy tools are widely used to understand the chemistry and morphology of complex material systems owing to their high penetration depth and sensitivity. The multidimensional (4D+) structure of spectromicroscopy data poses visualization and data-reduction challenges. This paper reports the strategies for the visualization and analysis of spectromicroscopy data. We created a new graphical user interface and data analysis platform named XMIDAS (X-ray multimodal image data analysis software) to visualize spectromicroscopy data from both image and spectrum representations. The interactive data analysis toolkit combined conventional analysis methods with well-established machine learning classification algorithms (e.g. nonnegative matrix factorization) for data reduction. The data visualization and analysis methodologies were then defined and optimized using a model particle aggregate with known chemical composition. Nanoprobe-based X-ray fluorescence (nano-XRF) and X-ray absorption near edge structure (nano-XANES) spectromicroscopy techniques were used to probe elemental and chemical state information of the aggregate sample. We illustrated the complete chemical speciation methodology of the model particle by using XMIDAS. Next, we demonstrated the application of this approach in detecting and characterizing nanoparticles associated with alveolar macrophages. Our multimodal approach combining nano-XRF, nano-XANES, and differential phase-contrast imaging efficiently visualizes the chemistry of localized nanostructure with the morphology. We believe that the optimized data-reduction strategies and tool development will facilitate the analysis of complex biological and environmental samples using X-ray spectromicroscopy techniques.

36 MATERIALS SCIENCE↗

NASA NTRS2016

Consistency Between Sun-Induced Chlorophyll Fluorescence and Gross Primary Production of Vegetation in North America

Accurate estimation of the gross primary production (GPP) of terrestrial ecosystems is vital for a better understanding of the spatial-temporal patterns of the global carbon cycle. In this study,we estimate GPP in North America (NA) using the satellite-based Vegetation Photosynthesis Model (VPM), MODIS (Moderate Resolution Imaging Spectrometer) images at 8-day temporal and 500 meter spatial resolutions, and NCEP-NARR (National Center for Environmental Prediction-North America Regional Reanalysis) climate data. The simulated GPP (GPP (sub VPM)) agrees well with the flux tower derived GPP (GPPEC) at 39 AmeriFlux sites (155 site-years). The GPP (sub VPM) in 2010 is spatially aggregated to 0.5 by 0.5-degree grid cells and then compared with sun-induced chlorophyll fluorescence (SIF) data from Global Ozone Monitoring Instrument 2 (GOME-2), which is directly related to vegetation photosynthesis. Spatial distribution and seasonal dynamics of GPP (sub VPM) and GOME-2 SIF show good consistency. At the biome scale, GPP (sub VPM) and SIF shows strong linear relationships (R (sup 2) is greater than 0.95) and small variations in regression slopes ((4.60-5.55 grams Carbon per square meter per day) divided by (milliwatts per square meter per nanometer per square radian)). The total annual GPP (sub VPM) in NA in 2010 is approximately 13.53 petagrams Carbon per year, which accounts for approximately 11.0 percent of the global terrestrial GPP and is within the range of annual GPP estimates from six other process-based and data-driven models (11.35-22.23 petagrams Carbon per year). Among the seven models, some models did not capture the spatial pattern of GOME-2 SIF data at annual scale, especially in Midwest cropland region. The results from this study demonstrate the reliable performance of VPM at the continental scale, and the potential of SIF data being used as a benchmark to compare with GPP models.

photosynthesis model↗

DOE OSTI2016

In vivo dynamics of GFRα1-positive spermatogonia stimulated by GDNF signals using a bead transplantation assay

In mouse testes, spermatogonial stem cells (SSCs), a subpopulation of GFRα1 (GDNF family receptor-α1)-positive spermatogonia, are widely distributed along the convoluted seminiferous tubules. The proliferation and differentiation of the SSCs are regulated in part by local expression of GDNF (glial cell-derived neurotorphic factor), one of major niche factors for SSCs. However, the in vivo dynamics of the GDNF-stimulated GFRα1-positive spermatogonia remains unclear. Here, we developed a simple method for transplanting DiI-labeled and GDNF-soaked beads into the mouse testicular interstitium. By using this method, we examined the dynamics of GFRα1-positive spermatogonia in the tubular walls close to the transplanted GDNF-soaked beads. The bead-derived GDNF signals were able to induce the stratified aggregate formation of GFRα1-positive undifferentiated spermatogonia by day 3 post-transplantation. Each aggregate consisted of tightly compacted A{sub single} and marginal A{sub paired}–A{sub aligned} GFRα1-positive spermatogonia and was surrounded by A{sub aligned} GFRα1-negative spermatogonia at more advanced stages. These data not only provide in vivo evidence for the inductive roles of GDNF in forming a rapid aggregation of GFRα1-positive spermatogonia but also indicate the usefulness of this in vivo assay system of various growth factors for the stem/progenitor spermatogonia in mammalian spermatogenesis. - Highlights: • A novel bead transplantation assay was developed to examine the in vivo effects of growth factors on spermatogonia. • A rapid aggregation of GFRα1-positive spermatogonia was induced by the transplanted GDNF-soaked beads. • Tightly-compacted A{sub single} and marginal A{sub paired}–A{sub aligned} spermatogonia were formed in each GFRα1-positive aggregate.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1997

The Aggregate Description of Semi-Arid Vegetation with Precipitation-Generated Soil Moisture Heterogeneity

Meteorological measurements in the Walnut Gulch catchment in Arizona were used to synthesize a distributed, hourly-average time series of data across a 26.9 by 12.5 km area with a grid resolution of 480 m for a continuous 18-month period which included two seasons of monsoonal rainfall. Coupled surface-atmosphere model runs established the acceptability (for modelling purposes) of assuming uniformity in all meteorological variables other than rainfall. Rainfall was interpolated onto the grid from an array of 82 recording rain gauges. These meteorological data were used as forcing variables for an equivalent array of stand-alone Biosphere-Atmosphere Transfer Scheme (BATS) models to describe the evolution of soil moisture and surface energy fluxes in response to the prevalent, heterogeneous pattern of convective precipitation. The calculated area-average behaviour was compared with that given by a single aggregate BATS simulation forced with area-average meteorological data. Heterogeneous rainfall gives rise to significant but partly compensating differences in the transpiration and the intercepted rainfall components of total evaporation during rain storms. However, the calculated area-average surface energy fluxes given by the two simulations in rain-free conditions with strong heterogeneity in soil moisture were always close to identical, a result which is independent of whether default or site-specific vegetation and soil parameters were used. Because the spatial variability in soil moisture throughout the catchment has the same order of magnitude as the amount of rain failing in a typical convective storm (commonly 10% of the vegetation's root zone saturation) in a semi-arid environment, non-linearitv in the relationship between transpiration and the soil moisture available to the vegetation has limited influence on area-average surface fluxes.

White, Cary B.↗

DOE OSTI2021

I-GCN: A Graph Convolutional Network Accelerator with Runtime Locality Enhancement through Islandization

In this paper, we propose a novel hardware accelerator for GCN inference called I-GCN that significantly improves data locality and reduces unnecessary computation through a new online graph restructuring algorithm we refer to as islandization. The proposed algorithm finds clusters of nodes with strong internal but weak external connections. The islandization process yields two major benefits. First, by processing islands rather than individual nodes, there is better on-chip data reuse and fewer off-chip memory accesses. Second, there is less redundant computation as aggregation for common/shared neighbors in an island can be reused. The parallel search, identification, and leverage of graph islands are all handled purely in hardware at runtime working in an incremental pipelined manner. This is done without any preprocessing of the graph data or adjustment of the GCN model structure.

Geng, Tong↗

DOE OSTI2022

The Exploitation of Data Reduction for Visualization

The disparity between the computational speed and storage bandwidth, as demonstrated in Figure 1, is a well known problem that grows with each successive generation. The visualization community is principally responding to this issue by using in situ to reduce which data must be written to storage. However, other communities are taking different, possibly complementary approaches. In particular, data compression is a common general approach to reduce storage demands. Data compression technologies are typically not designed with post processing in mind. The principal metrics measured are compression ratio, the improved bandwidth to storage, and the error introduced. It is assumed that data is inflated to its full size before any post processing can happen. Although when talking about bandwidth disparities, HPC’s dirty little secret is that no part of the memory nor interconnect hardware is increasing at the rate of computation. For example, the Summit supercomputer has a peak computation rate almost 10 times its predecessor, Titan, but only about 4 times the memory, less than twice the aggregate memory bandwidth, and almost no improvement in the interconnect bisection bandwidth. Naively inflating data for post processing does not help with limitations in the memory and interconnect systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Developing and Evaluating Metrics for Demand Flexibility in Buildings: Comparing Simulations and Field Data

Building demand flexibility (DF) has attracted significant attention in recent years among researchers, technology developers and control companies, aggregators, utilities, and many others. There are numerous challenges with today’s electricity systems such as managing peak demand capacity and integrating variable renewables into the grid. Flexible building loads can provide various grid services to help reduce electricity costs, smooth out renewables intermittency and balance supply and demand. Recognizing this, the US DOE is leading the Grid-interactive Efficient Buildings (GEB) initiative which includes research to evaluate the potential, availability and timing of flexible loads. In this paper we present load shed metrics for three building types – medium office, large office and retail store – and compare prototype simulation results with measured data from 12 actual buildings that participated in hot summertime utility demand response (DR) events. The DR strategies included varying zone temperature and reducing light levels. The magnitude of a key DF metric, “demand decrease intensity” (or “shed intensity”) (W/ft2), between the simulation results and field data are similar (14-32% differences) for both mean and median values, though the field data show much larger variation among DR events. The coefficient p-values from linear regression model tests showed that outside air temperature is a significant variable for the whole building shed intensity when the resetting zone temperature strategy is deployed. These findings support the concept of using prototype building simulation to estimate building DF and expanding future simulation research to additional building types and climate zones.

Liu, Jingjing↗

DOE OSTI2015

Kinetic modeling of particle size distribution of soot in a premixed burner-stabilized stagnation ethylene flame

A detailed model of soot formation is proposed, which consists of a gas-phase kinetic model for the pyrolysis and oxidation of selected hydrocarbon fuels and a kinetic mechanism of soot nucleation and mass/size growth through coagulation and surface reactions. The gas-phase model (Ranzi et al., 2012) was expanded to include the chemistry of Polycyclic Aromatic Hydrocarbons (PAHs) up to four-to-five ring PAHs, with a modular and hierarchical approach. The discrete sectional approach was employed to solve the size evolution of the particle size distribution function (PSDF). Analogy and similarity rules were employed to describe heterogeneous reaction kinetics of soot surface reactions. A variable collision efficiency was assumed for the coalescence of small soot particles. Larger particles were assumed to undergo aggregation. The predicted PSDFs are found to be in reasonably good agreement with the experimental data for nascent soot measured in an atmospheric-pressure premixed ethylene–oxygen–argon flame in the burner-stabilized stagnation flame configuration. Sensitivity analyses of the PSDF, number density, and volume fraction were carried out with respect to the rate parameters of addition reactions of acetylene, PAHs, resonantly stabilized radical reactions, and coalescence and aggregation. The findings demonstrate that the reaction of PAHs and acetylene with soot surfaces and the kinetics of coalescence and aggregation exhibit dominant effects on the detailed and global soot properties for the flame studied, in agreement with conclusions of a large range of previous modeling studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗