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At least 361 records · Page 20

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M –1 cm –1 ) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Performance Visualization for TAU Instrumented Scientific Workflows

In exascale scientific computing, it is essential to efficiently monitor, evaluate and improve performance. Visualization and especially visual analytics are useful and inevitable techniques in the exascale computing era to enable such a human-centered experience. In this ongoing work, we present a visual analytics framework for performance evaluation of scientific workflows. Ultimately, we aim to solve two current challenges: the capability to deal with workflows, and the scalability toward exascale scenario. On the way to achieve these goals, in this work, we first incorporate TAU (Tuning and Analysis Utilities) instrumentation tool and improve it to accommodate workflow measurements. Then we establish a web-based visualization framework, whose back end handles data storage, query and aggregation, while front end presents the visualization and takes user interaction. In order to support the scalability, a few level-of-detail mechanisms are developed. Finally, a chemistry workflow use case is adopted to verify our methods

97 MATHEMATICS AND COMPUTING↗

Solar and Battery Storage Permitting and Siting Requirements - Solar Prize Round 7 (CRADA Final Report)

The purpose of this research project was to aggregate zoning and permitting data for utility-scale solar PV and battery energy storage systems. The ultimate goal of this collaboration is to lower solar and battery energy storage system soft costs by streamlining regulatory due diligence and reducing the burden of conducting feasibility assessments for solar and storage systems. The below sections describe the specific research completed by NLR (the contractor) in furtherance of the agreement with Vanox (the participant).

14 SOLAR ENERGY↗

Achieving Actionable Results from Available Inputs: Metamodels Take Building Energy Simulations One Step Further

Modeling commercial building energy usage can be a difficult and time-consuming task. The increasing prevalence of optimization algorithms provides one path for reducing the time and difficulty. Many use cases remain, however, where information regarding whole-building energy usage is valuable, but the time and expertise required to run and post-process a large number of building energy simulations is intractable. A relatively underutilized option to accurately estimate building energy consumption in real time is to pre-compute large datasets of potential building energy models, and use the set of results to quickly and efficiently provide highly accurate data. This process is called metamodeling. In this paper, two case studies are presented demonstrating the successful applications of metamodeling using the open-source OpenStudio Analysis Framework. The first case study involves the U.S. Department of Energy's Asset Score Tool, specifically the Preview Asset Score Tool, which is designed to give nontechnical users a near-instantaneous estimated range of expected results based on building system-level inputs. The second case study involves estimating the potential demand response capabilities of retail buildings in Colorado. The metamodel developed in this second application not only allows for estimation of a single building's expected performance, but also can be combined with public data to estimate the aggregate DR potential across various geographic (county and state) scales. In both case studies, the unique advantages of pre-computation allow building energy models to take the place of topdown actuarial evaluations. This paper ends by exploring the benefits of using metamodels and then examines the cost-effectiveness of this approach.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Empirical prediction of saline water atomization pressure loss and spray phase change using local flow pressure analysis

A pressure analysis technique was developed to obtain spray spatial evaporation profile in a thermal desalination process. The technique can replace temperature-based evaporation measurement methods that are challenged by liquid-phase interference. It also provides an alternative to optical methods with high cost and complexity. Fundamental analysis was developed to determine local humidity ratios from changes in local static and dynamic pressures. The analysis was applied to data obtained from an external mixing air-assist atomizer. An empirical model was developed for the pressure loss in atomization process and was used in the analysis of humidity ratio. The results were used to develop empirical correlations for local humidity ratio in spray mediums using inlet conditions. Utilizing inlet conditions to predict evaporation profiles is an important contribution as it eliminates the need to take local spray measurements. Obtaining local data is often difficult and expensive; Our method and correlation circumvent the need for that. Finally, the correlations presented in this paper apply to saline water sprays with total dissolved salt of 0-10 wt%. The salinity-specific correlations are accurate to within ±10% of experimental data. The individual models were aggregated into a unified correlation for salinities within 0-10 wt%. The unified correlation is accurate to within ±18% of experimental data.

42 ENGINEERING↗

BuildingSync

BuildingSync® is a common schema for energy audit data that can be utilized by different software and databases involved in the energy audit process. It allows data to be more easily aggregated, compared and exchanged between different databases and software tools. This streamlines the energy audit process, improving the value of the data and facilitating achievement of greater energy efficiency.

Long, Nicholas↗

A riming‐dependent parameterization of scattering by snowflakes using the self‐similar Rayleigh–Gans approximation

Abstract Riming is a key process of precipitation formation in ice‐containing clouds, but quantifying riming from observations is challenging, limiting our ability to evaluate the riming process in numerical weather models. One challenge for radar observations is that riming changes both the physical properties (mass, area cross‐section) and scattering properties of ice particles. These changes need to be implemented consistently as a function of riming in radar forward operators, which are required for retrievals and model evaluation in observation space. In this study, mass–size, cross‐section area–size, and backscattering cross‐section relations are developed as a function of the normalized rime mass for aggregates composed of various monomer types (columns, dendrites, needles, plates, and rosettes). The proposed framework allows us to simulate scattering properties of aggregated ice particles consistently as a function of riming in retrievals and radar forward operators. The parameterizations are developed from a large data set of simulated rimed aggregates of different sizes and monomer crystal types. The backscattering cross‐section parameterization (the “riming‐dependent parameterization”) is evaluated for radar frequencies of 35.6 and 94.0 GHz and is based on the Self‐Similar Rayleigh–Gans approximation (SSRGA), which is increasingly used to calculate microwave scattering of ice crystals and snowflakes. Compared with parameterizations from the literature that do not consider riming, the riming‐dependent parameterization leads to significantly smaller biases in terms of backscattering cross‐section. When using the particle masses and scattering properties of the individual particles simulated by the aggregation and riming model as a reference, the bias of our parameterization is below 1 dB when integrating over an exponential particle size distribution with sizes from 0.1–10 mm.

54 ENVIRONMENTAL SCIENCES↗

Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations

Molecular dynamics (MD) simulation of complex chemistry typically involves thousands of atoms propagating over millions of time steps, generating a wealth of data. Traditionally these data are used to calculate some aggregate properties of the system and then discarded, but we propose that these data can be reused to study related chemical systems. Using approximate chemical kinetic models and methods from statistical learning, we study hydrocarbon chemistries under extreme thermodynamic conditions. We discover that a single MD simulation can contain sufficient information about reactions and rates to predict the dynamics of related yet different chemical systems using kinetic Monte Carlo (KMC) simulation. Our learned KMC models identify thousands of reactions and run four orders of magnitude faster than MD. In conclusion, the transferability of these models suggests that we can viably reuse data from existing MD simulations to accelerate future simulation studies and reduce the number of new MD simulations required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quota management in dCache or making a perfectly normal file system normal

dCache (https://dcache.org) is a highly scalable storage system providing location-independent access to data. The data are stored across multiple data servers as complete files presented to the end-user via a single-rooted namespace. From its inception, dCache has been designed as a caching disk buffer to a tertiary tape storage system with the assumption that the latter has virtually unlimited capacity. dCache can also be configured as a disk-only storage system with no tape backend. Owing to the idea that a tape resource is infinite, or purely physically limited by budget considerations, the system has never provided for any restrictions on how much data can be stored on tape. Likewise, in the disk-only configuration, the capacity of the system is only limited by the aggregate disk capacity of the data servers. In a multi-user environment, however, this has become problematic. This presentation will describe the design and implementation of a user- and group-based quota system, that allows to manage tape and disk space allocations, as part of dCache namespace.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Suite of Mechanistic Epidemiological Decision Support Tools

Objective: We will demonstrate tools that allow mechanistic contraints on disease progression and epidemic spread to play off against interventions, mitigation, and control measures. The fundamental mechanisms of disease progression and epidemic spread provide important constraints on interpreting changing epidemic cases counts with time and geography in the context of on-going interventions, mitigations, and controls. Models such as these that account for the effects of human actions can also allow evaluation of the importance of categories of epidemic and disease controls. Introduction: We present the EpiEarly, EpiGrid, and EpiCast tools for mechanistically-based biological decision support. The range of tools covers coarse-, medium-, and fine-grained models. The coarse-grained, aggregated time-series only data tool (EpiEarly) provides a statistic quantifying epidemic growth potential and associated uncertainties. The medium grained, geographically-resolved model (EpiGrid) is based on differential equation type simulations of disease and epidemic progression in the presence of various human interventions geared toward understanding the role of infection control, early vs. late diagnosis, vaccination, etc. in outbreak control. A fine-grained hybrid-agent epidemic model (EpiCast) with diurnal agent travel and contagion allows the analysis of the importance of contact-networks, travel, and detailed intervention strategies for the control of outbreaks and epidemics. Methods: We use three types of methods for simulation and analysis. They are: (1) Bayesian and regression methods allowing estimation of the basic reproductive number from case-count data; (2) ordinary-differential equation integration with modifications to account for discreteness of disease spread when case counts are small (we include space- and time-dependent effects); and (3) methods that hybridize agent-based travel, mixing, and disease progression with nested-mass action contagion (i.e. not fully agent-based). From the perspective of decision support, the crucial feature of mechanistic infectious epidemiological models is a way to capture the human interventions that determine epidemic outcome. Categorizing types of mitigation into those that change the force of infection, and those that branch disease progression allows a common framework that can be extended from medium-grained models through fine-grained. Our canonical example is our EpiGrid tool which allows for the modulation of the force of infection (i.e. contagion) with time (and potentially space), the vaccination of a susceptible population in a geographically-targeted manner, movement controls, and branching our disease progression model to account for early- vs. late-intervention during host disease progression.ResultsWe will present analysis of diseases that exemplify the various aspects of analysis in support of outbreak and epidemic control. Human and animal diseases relevant to this demonstration include rinderpest, avian influenza, and measles. We will begin with EpiEarly’s estimate of epidemic potential using aggregated time-dependent case-count data. The key observation for EpiEarly is that under a wide range of situations a disease's reproductive number should be generalized to a distribution of possibilities to account for inherent randomness and other factors (including the variability of a disease contact network). We will then continue with a demonstration of EpiGrid’s capabilities for understanding and modelling the role of interventions including contagion control (the force of infection), treatment (changing disease progression and infectiousness depending on treatment), vaccination, culling, and movement controls. We will briefly touch on the capabilities of EpiCast for more detailed analysis of specific intervention strategies. Conclusions: We will demonstrate examples where modeling either contributed or plausibly would contribute to informing epidemic and outbreak control constrained by the possibilities of the underlying epidemic and disease dynamics.

Geospatial↗

Proximity Portability and in Transit , M-to-N Data Partitioning and Movement in SENSEI [Book Chapter]

In high-performance parallel in situ processing, the term in transit processing refers to those configurations where data must move from a producer to a consumer that runs on separate resources. In the context of parallel and distributed computing on an HPC platform one of the central challenges is to determine a mapping of data from producer ranks to consumer ranks. This problem is complicated by the heterogeneity that arises in producer-consumer pairs, such as when producer and consumer codes have different levels of concurrency, different scaling characteristics, or different data models. The resulting mapping and movement of data from M producer to N consumer ranks can have a significant impact on aggregate application performance, particularly when the data consumer requires only a subset of the overall data for its task. This chapter focuses on the design considerations that underlie SENSEI’s implementation to this challenging problem. These design considerations extend the core SENSEI architecture and include ideas like the need to accommodate flexibility in the choice of different partitioning methods, the ability for a data consumer to request and receive only the subset of data needed for its particular operation, and the ability to leverage any of several different data transport tools. The idea of proximity portability, being able to use different data transport methods as part of an in transit workflow, is illustrated through the use of three different transport layers where switching from one transport tool to another is accomplished with only a configuration file change. Here, the chapter also includes a performance analysis summary showing the performance gains that are possible in terms of multiple metrics, such as memory footprint, time to solution, and amount of data moved, when using optimized partitioners in an in transit setting, gains that are made possible by the implementation shaped by specific design considerations.

Bethel, E. Wes↗

Subtle Effects of Aliphatic Alcohol Structure on Water Extraction and Solute Aggregation in Biphasic Water/ n -Dodecane

Organic phase aggregation behavior of 1-octanol and its structural isomer, 2-ethylhexanol, in a biphasic n-dodecane water system is studied with a combination of physical measurement, small-angle X-ray scattering (SAXS), and atomistic molecular dynamic simulations. Physical properties of the organic phases are probed following their mixing and equilibration with immiscible water phases. Studies reveal that the interfacial tension decreases as a function of increasing alcohol concentration over the solubility range of the alcohol with no evidence for a critical aggregate concentration (cac). An uptake of water into the organic phases is quantified, as a function of alcohol content, by Karl Fischer titrations. The extraction of water into dodecane was further assessed as a function of alcohol concentration via the slope-analysis method sometimes employed in chemical separations. This provides a qualitative understanding of solute (water/alcohol) aggregation in the organic phase. The physical results are supported by analyses of SAXS data that reveals an emergence of aggregates in n-dodecane at elevated alcohol concentrations. The observed aggregate structure is dependent on the alcohol tail group geometry, consistent with surfactant packing parameter. The formation of these aggregates is discussed at a molecular level, where alcohol-alcohol and alcohol-water H-bonding interactions likely dominate the occurrence and morphology of the aggregates.

Knight, Andrew W.↗

Decoding Ethiopian Abodes: Towards Classifying Buildings by Occupancy Type Using Footprint Morphology

Building occupancy classification plays a crucial role in urban planning, disaster management, and population modeling. Traditional methods often require extensive field surveys or detailed datasets, which can be time-consuming, expensive, and may yield incomplete or erroneous data. In this paper, we present a novel approach for classifying buildings as residential or non-residential using only building footprint data. By extracting geometric shape derivatives that characterize building morphology, we developed a high-accuracy classification model employing a combination of unsupervised and supervised learning methods. We utilized open-source data from Open Street Map, aggregating it to create binary labels for buildings based on their respective human use type. Our approach demonstrates the potential for scalability without the need for additional data sources other than building footprints and labels, offering a more efficient solution for building occupancy classification.

Adams, Daniel↗

The Manufacturing Data and Machine Learning Platform: Enabling Real-time Monitoring and Control of Scientific Experiments via IoT

IoT devices and sensor networks present new opportunities for measuring, monitoring, and guiding scientific experiments. Sensors, cameras, and instruments can be combined to provide previously unachievable insights into the state of ongoing experiments. However, IoT devices can vary greatly in the type, volume, and velocity of data they generate, making it challenging to fully realize this potential. Indeed, synergizing diverse IoT data streams in near-real time can require the use of machine learning (ML). In addition, new tools and technologies are required to facilitate the collection, aggregation, and manipulation of sensor data in order to simplify the application of ML models and in turn, fully realize the utility of IoT devices in laboratories. Here we will demonstrate how the use of the Argonne-developed Manufacturing Data and Machine Learning (MDML) platform can analyze and use IoT devices in a manufacturing experiment. MDML is designed to standardize the research and operational environment for advanced data analytics and AI-enabled automated process optimization by providing the infrastructure to integrate AI in cyber-physical systems for in situ analysis. We will show that MDML is capable of processing diverse IoT data streams, using multiple computing resources, and integrating ML models to guide an experiment.

Machine Learning↗

Comparing Convective Self‐Aggregation in Idealized Models to Observed Moist Static Energy Variability Near the Equator

Abstract Idealized convection‐permitting simulations of radiative‐convective equilibrium have become a popular tool for understanding the physical processes leading to horizontal variability of tropical water vapor and rainfall. However, the applicability of idealized simulations to nature is still unclear given that important processes are typically neglected, such as lateral water vapor advection by extratropical intrusions, or interactive ocean coupling. Here, we exploit spectral analysis to compactly summarize the multiscale processes supporting convective aggregation. By applying this framework to high‐resolution reanalysis data and satellite observations in addition to idealized simulations, we compare convective‐aggregation processes across horizontal scales and data sets. The results affirm the validity of the radiative‐convective equilibrium simulations as an analogy to the real world. Column moist static energy tendencies share similar signs and scale selectivity in convection‐permitting models and observations: Radiation increases variance at wavelengths above 1,000 km, while advection damps variance across wavelengths, and surface fluxes mostly reduce variance between 1,000 and 10,000 km.

Beucler, Tom↗

De-Risking Large-Scale PV Systems Through Data Analytics

Large-scale photovoltaic system performance analysis is being conducted within the US Department of Energy's-sponsored PV Fleet Performance Data Initiative. This collaboration with commercial PV system owners collects and evaluates PV field performance data, and provides reports on aggregated results. Drawing on over 2200 sites across the US and over 24,000 separate PV inverters we have collected in excess of 8.3 gigawatts (GW) of performance data, representing 6-7% of the entire US installed PV capacity. A mixture of utility-scale and large commercial systems are represented, averaging 4.1 megawatts (MW) in size and 5 years in age. Initial results show average system degradation rates at -0.75% / year, which is slightly higher than historically reported module-level values of -0.5%/year. We also found that the availability of systems averaged 97.7%, which is lower than the typical 99% uptime assumed by many project economic forecasts. Given these results, we compared monthly performance with expected production values, based on satellite weather data and a simple PVWatts performance model. We found that systems were performing within 10% of monthly expectation over 90% of the time, with a fleet average vs expected monthly value of 0.994. We also evaluated the impact of extreme weather events on system performance, and found a range of short-term and longer-term performance effects ranging from grid outage, system downtime, module damage and accelerated long-term degradation rate.

analysis↗

Short-Term Electric Load Forecasting for a Residential Household in Alaska

Accurate short-term load forecasting at a fine scale is essential for demand response programs, peak shaving, and load-shedding strategies [1]. While traditionally, only aggregate short-term consumption data was available, advanced metering infrastructure (AMI) now provides data at the individual consumer level [1]. There is increasing interest in utilizing this data for short-term load forecasting (from an hour to a few days) to optimize grid operations. Electricity consumption in individual households is highly influenced by residents’ personal behaviors [2]. As a result, unlike aggregate loads, electrical power usage in single households often shows significant volatility, making meter-level load forecasting for individual users particularly challenging [3], [4]. Deep learning methods, with their strong ability to model nonlinear data, have become popular for improving the accuracy of household electricity consumption forecasting [4]. Notably, the Long ShortTerm Memory (LSTM) has attracted significant attention [5], [6].

42 ENGINEERING↗