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At least 19 records

Materials Data on TaP by Materials Project

TaP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four TaP sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ta–P bond lengths are 2.48 Å. P3- is bonded in a square co-planar geometry to four equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on TaPS by Materials Project

TaPS crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent S2- atoms. All Ta–P bond lengths are 2.58 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Ta–S bond lengths. P3- is bonded in a 6-coordinate geometry to four equivalent Ta5+ and two equivalent P3- atoms. There are one shorter (2.24 Å) and one longer (2.50 Å) P–P bond lengths. S2- is bonded to four equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing STa4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on TaP by Materials Project

TaP is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing TaP6 pentagonal pyramids. All Ta–P bond lengths are 2.54 Å. P3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge, corner, and face-sharing PTa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on TaP by Materials Project

TaP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing TaP6 pentagonal pyramids. All Ta–P bond lengths are 2.54 Å. P3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing PTa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Non-residential Electricity Prices: A Review of Data Sources and Estimation Methods

This paper presents a review of electricity price data sources and estimation methods for non-residential consumers, including a detailed empirical study of tariff-based prices collected as part of Lawrence Berkeley Lab's Tariff Analysis Project (TAP). We compare the TAP data to two other data sources: utility-level annual sales, revenues and consumer counts published by the Energy Information Administration (EIA), and the Typical Bills reports published by the Edison Electric Institute. A brief overview of the types of rate structures included in the TAP database illustrates the often complex relationship between the consumer's energy use and the costs they see on their electricity bills. We provide mathematical definitions of the different types of electricity price that are useful in cost-benefit analysis, construct estimation methods appropriate to each data set, compare the results, and evaluate the relative strengths and weaknesses of each approach. We also examine how price variation is driven by differences in season, region, industry business model, and variables characterizing consumer energy use. Tables of regional price estimates for each data source, based on 2015 data, are included in the Appendix to this paper.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Tap Testing Hammer using Unmanned Aerial Systems (UASs)

This is the final poster for a Student Symposium at Los Alamos National Laboratory. This research describes the development, validation, and testing of a remote concrete tapping mechanism enabled by UAS. The conclusion is the following: The results quantify for the first time concrete tapping data collected remotely with UAS, enabling cost-effective, safer and sustainable upgrade prioritization of railroad bridges inventories.

47 OTHER INSTRUMENTATION↗

A dedicated mirror-magnet experiment to study quench characteristics and dependencies in $Nb_{3}Sn$ coils and explore improvements of diagnostics capabilities

A single Nb3Sn short quadrupole coil in a mirror-magnet configuration was employed to investigate a wide range of phenomena and to serve as test-bed for diagnostics developments. A configurable array of spot-heaters was installed on the inner coil surface for control of induced quench conditions. Several different quench antenna arrays were positioned along the coil inner surface, and included significant sensor overlap for assessment of their relative efficiency and operation. Multiple acoustic sensors were placed on the pole and at coil ends. Optical fibers in grid configurations were put in different places on the coil and magnet for strain assessment, along with standard resistive strain gauges. Current spikes in the magnet circuit were monitored. This plethora of instrumentation aimed to support investigations on induced and spontaneous quenches, among other goals, and was supplemented by standard voltage-tap-based measurements. Voltage tap data of induced quenches from various spot-heater configurations was investigated for similarities to voltage development in spontaneous quenches. Quench antennas provided insights about current redistribution in the quenching coil and coil splices. The Quench Current-boosting Device was applied and the effect on coil training examined. This paper describes motivations behind the research, the overall test setup and main results.

Stoynev, Stoyan [Fermilab]↗

aostap.a0

Data ingested from TAP raw data

54 ENVIRONMENTAL SCIENCES↗

Storages Are Not Forever

Not unlike the concern over diminishing fossil fuel, information technology is bringing its own share of future worries. Here, we chose to look closely into one concern in this paper, namely the limited amount of data storage. By a simple extrapolatory analysis, it is shown that we are on the way to exhaust our storage capacity in less than two centuries with current technology and no recycling. This can be taken as a note of caution to expand research initiative in several directions: firstly, bringing forth innovative data analysis techniques to represent, learn, and aggregate useful knowledge while filtering out noise from data; secondly, tap onto the interplay between storage and computing to minimize storage allocation; thirdly, explore ingenious solutions to expand storage capacity. Throughout this paper, we delve deeper into the state-of-the-art research and also put forth novel propositions in all of the abovementioned directions, including space- and time-efficient data representation, intelligent data aggregation, in-memory computing, extra-terrestrial storage, and data curation. The main aim of this paper is to raise awareness on the storage limitation we are about to face if current technology is adopted and the storage utilization growth rate persists. In the manuscript, we propose some storage solutions and a better utilization of storage capacity through a global DIKW hierarchy.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Mass Spectrometer Transient Analysis

This software implements a complete preprocessing pipeline for transient mass spectrometry (MS) data collected during TAP (Temporal Analysis of Products) experiments. It is designed to extract chemically meaningful fluxes from overlapping ion signals by applying a calibrated defragmentation matrix and solving the resulting linear system using non-negative least squares (NNLS) regression. The core script, preprocess_mass_spec.py, performs the following operations: Gain correction: Applies amplifier gain scalars derived from inert-packed calibration pulses to normalize signal intensities across AMUs and acquisition settings. Background subtraction: Removes experiment baselines using user-defined time windows, ensuring compatibility with slow-diffusing species and preventing negative values that would interfere with NNLS. Options to subtract before and after defragmentation. Defragmentation: Constructs a fragmentation matrix A from zeroth moments of calibration pulses (equal molar gas:inert mixtures) and solves Ax=b at each time point, where b is the raw MS signal and x is the estimated species flux. The matrix is normalized to inert signals and accounts for instrument-specific fragmentation behavior. Pulse-mode handling: Supports both averaged and individual pulse modes, enabling statistical treatment of fluxes and calculation of standard deviations. Integration and output: Computes zeroth moments (integrated fluxes) and exports time-resolved and integrated data in CSV format, suitable for downstream kinetic modeling. The software is validated using both virtual TAP simulations (VTAP) and experimental data from propane dehydrogenation (PDH) on CrOx/Al2O3 catalysts. It preserves temporal resolution by applying NNLS point-by-point across the pulse duration (typically 6,000+ time slices per pulse), leveraging the linear superposition principle to reconstruct full flux profiles. The defragmented outputs are compatible with kinetic extraction methods such as the G and Y procedures, which are used to derive rate–concentration relationships from TAP data. The details of these validations are discussed in detail in the supporting manuscript and supporting information. Example data and output files are also included. The methodology is robust to experimental noise and drift, with calibration protocols that account for pulse size effects, MS aging, and inert gas normalization. The software is modular, reproducible, and tailored for high-throughput TAP-MS workflows in catalysis research.

Kristy, Stephen [Idaho National Laboratory (INL), ↗

Transient Catalytic Reaction Analysis Through Signal Defragmentation

The Temporal Analysis of Products (TAP) pulse response technique provides valuable insights into catalytic function and reaction kinetics. However, complex fragmentation patterns in the TAP mass spectrometry signals can complicate precise quantification, particularly when analyzing transient gas flux data typical of TAP experiments. This work demonstrates a standard defragmentation method that deconvolves transient TAP signals while maintaining the temporal resolution of the experiment. First, the integrals of calibration gas fluxes are used to determine the fingerprint fragmentation pattern and construct a fragmentation matrix. This matrix is then used to defragment experimental flux data at each recorded time point via a non-negative least squares regression. The effectiveness of this method is demonstrated using virtual data and control experiments with a TAP reactor system. The defragmentation is then applied to the more complex propane dehydrogenation reaction on a chromia/alumina catalyst, which can contain up to ten significant gas species in the reactor outlet. Initial propane pulsing reveals an induction period during which propane is fully oxidized to CO2, followed by partial reduction to CO. Afterwards, there is a transition in chemistries towards coking and propylene production. Our example illustrates a practical method for the accurate determination of the time-dependent reactant/product concentrations and rates for a thorough analysis of the propane dehydrogenation kinetics. This approach can be broadly applied to any transient mass spectrometry experiment for a better understanding of catalyst-reaction dynamics.

36 - MATERIALS SCIENCE↗

TAP Absorption Coefficients

The data set of aerosol light absorption coefficients were collected by two tricolor absorption photometers (TAP; Brechtel Model 2901) in July and August, 2022 during the TRACER field campaign at the AMF1 site in La Porte, Texas. One of the TAPs at the La Porte site was an RGB model measuring aerosol light absorption at 652, 528, 467 nm, and the other was an UV model measuring absorption at the same red and green wavelengths but at an additional UV wavelength at 365 nm. Since TAP is a filter-based optical instrument using 47-mm glass fiber filters, the output absorption coefficients are corrected for filter loading and scattering effects based on a correction scheme developed in "Comment on ‘Calibration and Intercomparison of Filter-Based Measurements of Visible Light Absorption by Aerosols’" by John A. Ogren 2010. This uploaded dataset contains both the Ogren corrected absorption coefficients (column header with “ Ogren”) and the raw absorption coefficients without the correction scheme (column header with “_ Raw”). During the field campaign, the two TAPs operated side by side with a shared inlet at a flow rate of 2 lpm. In July, no inlet impactors/cyclones were installed; however, beginning in August, a PM2.5 cyclone inlet was installed.

54 ENVIRONMENTAL SCIENCES↗

Geothermal Deep Direct Use for Turbine Inlet Cooling in East Texas

The National Renewable Energy Laboratory (NREL), the Southern Methodist University Geothermal Laboratory (SMU), Eastman Chemical (Longview, TX), and TAS (Houston, TX) evaluated the feasibility of using geothermal heat to improve the performance of a natural-gas power plant in East Texas. The area of interest is the Eastman Chemical plant in Longview, Texas, which is on the northwestern margin of a geologic region known as the Sabine Uplift. The feasibility study focused on determining the potential for accessing a subsurface hot-water geothermal resource within a 10-km radius of the site to provide thermal energy for absorption chillers. Wells within a 20-km radius are included for broader geological comparison to determine the heat flow, temperature-at-depth, field porosity and permeability. The lithologies of most interest are the Lower Cretaceous Trinity Group and Upper Jurassic Cotton Valley Group. The deeper Cotton Valley formations are hotter (averaging 117 to 130°C), yet permeability and porosity are low. The shallower Trinity Group contains more variability in permeability and porosity and lower temperatures averaging about 98 to 117°C. The shallower formations are considered despite the lower temperature because of increased ability to produce larger volumes of water and extract enough heat before reinjection. The complete SMU analysis is available in the National Geothermal Data System (NGDS). Tapping such deep geothermal sources for direct heating (as opposed to power generation) is known as geothermal deep direct use (DDU). Geothermal DDU has potential across a wide swath of the United States but is underutilized due to challenging project economics associated with developing a deep geothermal resource for what are typically small-scale, variable-demand projects. This project examines the feasibility of geothermal energy integration in a natural-gas combined cycle power station in East Texas. The DDU resource is tapped to drive absorption chillers (24/7) for production of chilled water at 5-10°C (41-50°F). This chilled water is stored until needed, which allows for continuous operation with a relatively small-capacity geothermal/absorption chiller system. When conditions are favorable, the chilled water is dispatched to cool the air entering the compressor stage of a gas combustion turbine. This process, known as turbine inlet cooling (TIC), boosts power production during periods of high temperature and high-power demand. Such systems can enhance grid reliability and reduce the cost for peak-demand power. A simulation model of the power plant was developed in IPSEpro software and validated against operational data from the plant. This model allowed the team to estimate the additional power that could be produced by applying TIC under different operating and ambient conditions. Absorption chiller performance was estimated from vendor sources to determine the production rate of chilled water from the geothermal resource. Geothermal drilling and development costs were estimated using NREL's GEOPHIRES 2.0. The expected lower drilling costs in this region led to an estimated cost of geothermal heat of about $4/MMBtu (1.4 cents/kWh t ). The estimated cost for the absorption chillers and TIC hardware were obtained from literature sources and project partners. Hourly data were obtained for weather, natural gas and electricity prices, and plant operating state for 2017, which served as a representative year. NREL estimated the capital cost, operating cost, and additional electricity production and revenue for different combinations of geothermal capacity, chiller capacity, and water storage-tank size. The analysis drove toward smaller geothermal and chiller systems to reduce equipment cost. A relatively low-cost water storage tank accumulated the near-continuous chilled water output for later use when TIC was most valued.

15 GEOTHERMAL ENERGY↗

Residential Electricity Prices: A Review of Data Sources and Estimation Methods

This paper presents an empirical study of residential electricity prices based on a compilation of tariff data collected for Lawrence Berkeley Lab's Tariff Analysis Project (TAP). We also review other data sources commonly used to estimate residential sector electricity prices, including utility data published by the Energy Information Administration (EIA), the Typical Bills reports published by the Edison Electric Institute, and household-level electricity consumption and expenditure data included with the EIA's Residential Energy Consumption Surveys. We define three different types of price that can be estimated from the data, construct estimation methods, compare the results and evaluate the relative strengths and weaknesses of each approach. We examine several sources of variation including seasonal, regional, industry structure, and the magnitude of baseline household consumption. The tariff data are also used to explore the impact of moving households from standard tariffs to time-of-use pricing, and to summarize how this affects predictions of electricity bill savings for both demand reduction and demand shifting. (auth)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Machine Learning-Assisted Recovery of Delicate Kinetic Information from Transient Reactor Experiments

Identifying active sites and their roles in chemical reaction steps remains a vital challenge in heterogeneous catalysis. Transient experiments offer a unique way to probe active sites and distinguish subtle kinetic features. Although physics-based analysis methods may be well-developed, they can be highly susceptible to experimental noise, and smoothing methods may erase or even distort important features; a smooth curve is not always the best curve. We demonstrate a new workflow for the direct interpretation of intrinsic kinetic information from exit flux curves measured in transient reactor experiments. This workflow contains three artificial neural networks (ANNs), including a noise reducer, a concentration predictor, and a rate predictor to analyze experimental data, followed by the virtual TAP (VTAP) physics-based reactor model and density functional theory (DFT) calculations of adsorption energies on specific sites. We use this workflow to analyze the data from experiments titrating Pt/Al 2 O 3 and Pt/SiO 2 catalysts with carbon monoxide (CO) in the temporal analysis of products (TAP) reactor. Our workflow separates the time-evolving chemical reaction and mass transfer information contained in the TAP pulse response. The existence of strong- and weak-binding sites on the Pt/Al 2 O 3 catalyst is observed in the catalyst titration experiment in the transient reactor. The structures of the strong- and weak-binding sites are then identified by using DFT calculations. We find that the Pt/SiO 2 catalyst has only strong-binding sites, which aligns with the inactive support effect of SiO 2 . We demonstrate how machine learning methods provide unique insights with high-resolution data analysis that cannot be achieved by using state-of-the-art physics-based methods.

Adsorption↗