Achieving Product Control in Furfural Hydrogenation Using Intermetallic Catalysts
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Ward, Charles J.↗
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Results for “Fourier Transform”
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A discrete integral transform for rapid spectral synthesis
Accurate synthetic spectra that rely on large Line-By-Line (LBL)-databases are used in a wide range of applications such as high temperature combustion, atmospheric re-entry, planetary surveillance and laboratory plasmas. Conventionally synthetic spectra are calculated by computing a lineshape for every spectral line in the database and adding those together, which may take multiple hours for large databases. In this paper we propose a new approach for spectral synthesis based on an integral transform: the synthetic spectrum is calculated as the integral over the product of a Voigt profile and a newly proposed three-dimensional “lineshape distribution function”, which is a function of spectral position and Gaussian- & Lorentzian width coordinates. A fast discrete version of this transform based on the Fast Fourier Transform (FFT) is proposed, which improves performance compared to the conventional approach by several orders of magnitude while maintaining accuracy. Strategies that minimize the discretization error are discussed. A Python implementation of the method is compared against state-of-the-art spectral code RADIS, and is since adopted as RADIS's default synthesis method. The synthesis of a benchmark CO2 spectrum consisting of 1.8 M spectral lines and 200k spectral points took only 3.1 s using the proposed method (1011 lines × spectral points/s), a factor ~300 improvement over the state-of-the-art, with the relative improvement generally increasing for higher number of lines and/or number of spectral points. Finally, an experimental GPU-implementation of the method was also benchmarked, which demonstrated another 2~3 orders performance increase, achieving up to 5 ∙ 10 14 lines × spectral points/s.
42 ENGINEERING↗
Completion design improvement using a deep convolutional network
Maximizing stimulated natural and hydraulic fracture network is one of the primary hydraulic fracturing concerns for economic production from a horizontal shale gas well. Geomechanical facies and preexisting fractures in each stage are identified based on similarities in formation characteristics to optimize the locations of perforation clusters. This often requires analyzing large volumes of drilling, Logging While Drilling (LWD) and Measurement While Drilling (MWD) data. In this paper, we develop a methodology that calculates the mechanical specific energy (MSE) using real-time drill string acceleration signals directly from its definition. High resolution vibration signals have been collected using a tri-axial accerlometer, which was an auxiliary tool included in acoustic borehole imager. This technique provides a cost-efficient solution for engineered completion design. Furthermore, we adopt deep Convolutional Neural Network (CNN) with signal processing to build a data pipeline that effectively extracts patterns from dynamic acceleration signals for rock lateral MSE classification. First, we apply discrete wavelet transform and Short-Time Fourier Transform (STFT) for signal denoising and pattern recognition. Then we construct an image dataset using multi-scale image fusion at pixel level from 3 sensor channels, including axial, lateral acceleration spectrograms and zero-padded revolutions per minute (RPM). The resulted RGB image dataset includes 4,000 images of 5 MSE ranges with various rock strength conditions. Our results demonstrate that the proposed deep learning model can achieve more than 90% classification accuracy. The deep learning results, as a reference source, were applied in selected Marcellus Shale Energy and Environmental Lab (MSEEL) wells engineered completion located in the Marcellus shale gas site.
03 NATURAL GAS↗
Phase estimation algorithm for the multibeam optical metrology
Unitary Fourier transform lies at the core of the multitudinous computational and metrological algorithms. Here we show experimentally how the unitary Fourier transform-based phase estimation protocol, used namely in quantum metrology, can be translated into the classical linear optical framework. The developed setup made of beam splitters, mirrors and phase shifters demonstrates how the classical coherence, similarly to the quantum coherence, poses a resource for obtaining information about the measurable physical quantities. Our study opens route to the reliable implementation of the small-scale unitary algorithms on path-encoded qudits, thus establishing an easily accessible platform for unitary computation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Phase Transformations Driving Biaxial Stress Reduction During Wake-Up of Ferroelectric Hafnium Zirconium Oxide Thin Films
Biaxial stress is identified to play an important role in the polar orthorhombic phase stability in hafnium oxide-based ferroelectric thin films. However, the stress state during various stages of wake-up has not yet been quantified. In this work, the stress evolution with field cycling in hafnium zirconium oxide capacitors is evaluated. The remanent polarization of a 20 nm thick hafnium zirconium oxide thin film increases from 9.80 to 15.0 µC cm –2 following 10 6 field cycles. This increase in remanent polarization is accompanied by a decrease in relative permittivity that indicates that a phase transformation has occurred. The presence of a phase transformation is supported by nano-Fourier transform infrared spectroscopy measurements and scanning transmission electron microscopy that show an increase in ferroelectric phase content following wake-up. The stress of individual devices field cycled between pristine and 10 6 cycles is quantified using the sin 2 (ψ) technique, and the biaxial stress is observed to decrease from 4.3 ± 0.2 to 3.2 ± 0.3 GPa. The decrease in stress is attributed, in part, to a phase transformation from the antipolar Pbca phase to the ferroelectric Pca2 1 phase. This work provides new insight into the mechanisms controlling and/or accompanying polarization wake-up in hafnium oxide-based ferroelectrics.
36 MATERIALS SCIENCE↗
Fourier-informed knot placement schemes for B-spline approximation
Fitting B-splines to scientific data is especially challenging when the given data contain noise, jumps, or corners. Here, we describe how periodic data sets with these features can be efficiently approximated with B-splines by analyzing the Fourier spectrum of the data. Our method uses a collection of spectral filters to compute high-order derivatives, smoothed versions of noisy data, and the locations of jump discontinuities. Further, these quantities are then combined to choose knots that capture the qualitative features of the data, leading to accurate B-spline approximations with few knots. The method we introduce is direct and does not require any intermediate B-spline fitting before choosing the final knot distribution. Aside from fast Fourier transforms to transfer to and from Fourier space, the method runs in linear time with very little communication. We assess performance on several test cases in one and two dimensions, including data sets with jump discontinuities and noise. These tests show the method fits discontinuous data without spurious oscillations and remains effective in the presence of noise.
97 MATHEMATICS AND COMPUTING↗
Exactly unitary discrete representations of the metaplectic transform for linear-time algorithms
The metaplectic transform (MT), a generalization of the Fourier transform sometimes called the linear canonical transform, is a tool used ubiquitously in modern optics, for example, when calculating the transformations of light beams in paraxial optical systems. The MT is also an essential ingredient of the geometrical-optics modeling of caustics that we recently proposed. In particular, this application relies on the near-identity MT (NIMT); however, the NIMT approximation used so far is not exactly unitary and leads to numerical instability. Here, we develop a discrete MT that is exactly unitary, and approximate it to obtain a discrete NIMT that is also unitary and can be computed in linear time. We prove that the discrete NIMT converges to the discrete MT when iterated, thereby allowing the NIMT to compute MTs that are not necessarily near-identity. Finally, we then demonstrate the new algorithms with a series of examples.
47 OTHER INSTRUMENTATION↗
FTICR-MS and Biochemical Transformation Data from Global Inland River Water and Sediment Associated with: "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone"
This data package is associated with the publication "Organic Matter Transformations are Disconnected Between Surface Water and the Hyporheic Zone" submitted to Biogeosciences (Stegen et al., 2022). The study aims to understand how the diversity of OM transformations varies across surface and subsurface components of river corridors using inland surface water and sediments collected along river corridors across the contiguous United States. Sediment extracts and water samples were analyzed using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). This dataset is comprised of one folder (WHONDR_S19S) which contains (1) a subfolder with R scripts used to process the data and to calculate biochemical transformations, (2) processed FTICR-MS data as csv files, sample collection metadata and climate data as csv files, (3) biochemical transformations profile, classifications and database as csv files, and (4) a readme file with more information regarding WHONDRS raw FTICR-MS data and processing scripts. Outside of the main folders there is a csv containing file-level metadata and a csv data dictionary defining column headers for all csv files contained in the data package. The samples were part of a WHONDRS (https://whondrs.pnnl.gov) study. The raw, unprocessed FTICR-MS data with additional data can be found at doi:10.15485/1729719 for sediments and doi:10.15485/1603775 for water. This data package contains the processed data used in the associated manuscript.
54 ENVIRONMENTAL SCIENCES↗
Data and scripts associated with “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” (v2)
This data package is associated with the publication “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” submitted to Biogeochemistry by Ryan et al., 2024 (DOI: https://doi.org/10.1007/s10533-024-01169-5). This study aims to investigate fundamental and transferable drivers of dissolved organic matter (DOM) diversity across five nested watersheds within the contiguous United States. DOM diversity was explored using ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The samples and the unprocessed FTICR-MS data used in this study are publicly available on the Environmental System Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE) data repository (see DOIs below). The data for the Willamette, Gunnison, Connecticut, and Deschutes basins were collected as part of a collaboration between the Watershed Rules of Life (WROL) project and Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS). The data for the Yakima River basin (YRB) was collected by the PNNL River Corridor SFA. The raw, unprocessed FTICR-MS data with additional (meta)data can be found at doi:10.15485/1895159 for WROL samples and doi:10.15485/1898912 for YRB samples. This data package contains the processed data used in the associated manuscript. This package also contains ancillary geospatial, hydrological, and geochemical information that supports the interpretation of the FTICR-MS data within Ryan et al., 2024. This data package is associated with the GitHub repository found at https://github.com/WHONDRS-Hub/rcsfa-RC4-WROL-YRB_DOM_Diversity. This data package was originally published August 2024. It was updated January 2025 (modified files). See the change history in the readme more details. At the directory level, the data package is comprised of three folders: (1) data, (2) output, and (3) src; and five additional files including the data dictionary (file ending in "_dd.csv”) and file-level metadata (file ending in “_flmd.csv”). The “src” folder contains the scripts used to process the FTICR data, conduct the analyses, and produce the manuscript figures. The inputs for these scripts are in the “data” folder and the returned outputs in the “output” folder. Inputs include temporal and spatial metadata associated with the sampling efforts, processed FTICR data, and total and normalized putative biochemical transformations per sample. Outputs include cleaned and combined data presented as tables, descriptive statistics, and plots. The file-level metadata file lists all files contained in this data package and descriptions for each. The data dictionary describes the units and definitions for each tabular data column or row header.
54 ENVIRONMENTAL SCIENCES↗
First Detection of the Baryon Acoustic Oscillation (BAO) Feature in the 3-Point Correlation Function of DESI DR1 Luminous Red Galaxies
We present the first detection of the 3-Point Correlation Function (3PCF) Baryon Acoustic Oscillation (BAO) signal from the DESI Data Release 1 (DR1) sample of Luminous Red Galaxies (LRGs), which contains over 2.1 million galaxies. Our analysis is based on a tree-level redshift-space bispectrum template, which is then transformed to position space using the Fast Fourier Transform on Logarithmic scales (FFTLog) algorithm. We detect the BAO feature with a significance of approximately $8.1σ$ using the EZmock covariance matrix and $8.5σ$ using the analytical covariance matrix, for the full LRG redshift range ($0.4
Kamalinejad, Farshad [Florida U.] (ORCID:000000017↗
Evaluation of nature and intensity of fire concrete spalling by frequency analysis of sound records
Highlights: • Original sound-based NDT method to assess the spalling form and intensity within the time of the test is proposed. • Frequency analysis of recorded sound provides a quantitative and qualitative assessment of concrete propensity to spalling. • Nature of fire concrete spalling can be categorized by a well-defined frequency value. • Waveform and spectrogram analysis delivers information on the exact number of spalling events within the performed test. The paper presents a new method for identifying the form and intensity of spalling using an analysis of the acoustic signal emitted by concrete. To assess the intensity and monitor the course of concrete spalling during fire exposure, the analysis of the recorded sound from the furnace chamber is used. The spalling intensity was determined based on signal amplitude analysis. Investigation of sound records showed that the character of spalling can be categorized by a well-defined frequency value. Based on the analysis of the Fast Fourier Transform (FFT) spectrum, the authors have distinguished the following phenomena that are the source of the signal by assigning the corresponding frequency of the sound wave vibration: explosive spalling, aggregate spalling and destructive spalling.
36 MATERIALS SCIENCE↗
Understanding the Correlation between Ga Speciation and Propane Dehydrogenation Activity on Ga/H-ZSM-5 Catalysts
H-ZSM-5 zeolite-supported Ga (Ga/H-ZSM-5) has been considered as a selective catalyst for nonoxidative propane dehydrogenation (PDH) for decades; however, the reaction mechanism remains a topic of considerable discussion. In particular, the correlation between various Ga species present on the catalyst at the reaction conditions and the PDH activity has yet to be established. In this work, intrinsic PDH rates and activation energies were determined on Ga + –H + pair sites and isolated Ga + sites on Ga/H-ZSM-5 samples with a wide range of Si/Al and Ga/Al ratios. Here, the turnover frequency on Ga + –H + pair sites in the PDH is higher than that of isolated Ga + sites by a factor of ~15. Experimental measurements combined with a dual-site model show the activation energy in the PDH on the Ga + –H + pair sites and isolated Ga + sites to be 90.8 ± 1.5 and 117 ± 4.7 kJ·mol –1 , respectively. These results demonstrate that Ga+–H+ pair sites are much more active in the PDH than isolated Ga + sites. The activation energy of GaH x decomposition to form H 2 was determined to be 40–60 kJ·mol –1 higher than that of the PDH on Ga species, suggesting that the GaH x decomposition is unlikely to be part of the PDH mechanism. Although both Brønsted acid and Ga sites interact with propane, Fourier transform infrared spectroscopy results provide strong evidence suggesting that the alkyl mechanism is more likely in the PDH on Ga/H-ZSM-5 catalysts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Real-Time Alignment and Reorientation of Polymer Chains in Liquid Crystal Elastomers
Liquid crystal elastomers (LCEs) exhibit soft elasticity due to the alignment and reorientation of mesogens upon mechanical loading, which provides additional mechanisms to absorb and dissipate energy. This enhanced response makes LCEs potentially transformative materials for biomedical devices, tissue replacements, and protective equipment. However, there is a critical knowledge gap in understanding the highly rate-dependent dissipative behaviors of LCEs due to the lack of real-time characterization techniques that probe the microscale network structure and link it to the mechanical deformation of LCEs. In this work, we employ in situ optical measurements to evaluate the alignment and reorientation degree of mesogens in LCEs. The data are correlated to the quantitative physical analysis using polarized Fourier-transform infrared spectroscopy. The time scale of mesogen alignment is determined at different strain levels and loading rates. The mesogen reorientation kinetics is characterized to establish its relationship with the macroscale tensile strain, and compared to theoretical predictions. Overall, this work provides the first detailed study on the time-dependent evolution of mesogen alignment and reorientation in deformed LCEs. It also provides an effective and more accessible approach for other researchers to investigate the structural-property relationships of different types of polymers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Thermally Induced Structural Transitions in Epoxy Thermoset Polymer Networks and Their Spectroscopic Responses
The polymer network structure of epoxy thermosets plays a significant role in its final material properties. However, the effects of mild thermal exposure on these network structures are poorly studied. In this work, wide-angle X-ray scattering was used to investigate the polymer network structure of two epoxy thermosets: homopolymerized bisphenol A (BPA) epoxy resin and BPA epoxy resin cured with a polyether amine hardener (BPA/T-403). Using density functional theory and wide-angle X-ray scattering, insights into the polymer network structure were obtained. Diffraction features were determined to originate from hardener-to-hardener molecular distance, perpendicular π–π stacking of aromatic p-phenylene rings, and the average carbon–carbon distance in the polymer. Thermal exposure was found to permanently alter these structural features for both thermosets, with an increase in the π–π stacking distance. Homopolymerized BPA had an additional decrease in the hardener-to-hardener distance. These structural alterations were found to be detectable using Fourier transform infrared spectroscopy and Raman spectroscopy, with changes in the hardener-to-hardener distance having the largest variations in the resulting spectra specifically at the aromatic and ether frequencies.
36 MATERIALS SCIENCE↗
An insight into microscopy and analytical techniques for morphological, structural, chemical, and thermal characterization of cellulose
Cellulose obtained from plants is a bio-polysaccharide and the most abundant organic polymer on earth that has immense household and industrial applications. Hence, the characterization of cellulose is important for determining its appropriate applications. In this article, we review the characterization of cellulose morphology, surface topography using microscopic techniques including optical microscopy, transmission electron microscopy, scanning electron microscopy, and atomic force microscopy. Additionally, other physicochemical characteristics like crystallinity, chemical composition, and thermal properties are studied using techniques including X-ray diffraction, Fourier transform infrared, Raman spectroscopy, nuclear magnetic resonance, differential scanning calorimetry, and thermogravimetric analysis. This review may contribute to the development of using cellulose as a low-cost raw material with anticipated physicochemical properties.
59 BASIC BIOLOGICAL SCIENCES↗
A New Simultaneous Membrane Thickness and Catalyst Loading Measurement for Fuel Cell Proton-Exchange Assemblies by $\mathrm{IR}$ Transmission
Here, we present a study of mid-infrared (mid-IR) transmission through typical proton-exchange fuel cell and water electrolyzer catalyst-coated membrane materials, and the determination of membrane layer thickness, and catalyst layer loading, from the power of the transmitted beam. Measured membrane thicknesses lay in the range of 25-125 um, and catalyst areal loadings range from 0.05 to 0.35 mg/cm 2 . We show that the transmission spectrum correlated to membrane thickness and catalyst loading values separately, and also used a mathematical model to calculate both quantities simultaneously, from a single measurement of transmission. Measurements were carried out using a Fourier-transform infrared (FTIR) spectrometer, in specular transmission mode, in the wavelength range of 3-13 um (3333-770 cm -1 ). We discuss the potential application of this method to the development of roll-to-roll manufacturing full-area-scanning quality inspection of catalyst-coated membrane (CCM) materials.
30 DIRECT ENERGY CONVERSION↗
Model-Free Data Authentication for Cyber Security in Power Systems
With the development and wide deployment of measurement equipment, data can be automatically measured and visualized for situation awareness in power systems. However, the cyber security of power systems is also threated by data spoofing attacks. This letter proposed a measurement data source authentication (MDSA) algorithm based on feature extraction techniques including ensemble empirical mode decomposition (EEMD) and fast Fourier transform (FFT), and machine learning for real-time measurement data classification. Compared with previous work, the proposed algorithm can achieve higher accuracy of MDSA using a shorter window of data from closely located synchrophasor measurement sensors.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Lipids status and copper in a single astrocyte of the rat model for amyotrophic lateral sclerosis: Correlative synchrotron-based X-ray and infrared imaging
Amyotrophic lateral sclerosis (ALS) is a fatal neurodegenerative disease, causing death of motor neurons controlling voluntary muscles. The pathological mechanisms of the disease are only partially understood. The hSOD1-G93A ALS rat model is characterized by an overexpression of human mutated SOD1, causing increased vulnerability by forming intracellular protein aggregates, inducing excitotoxicity, affecting oxidative balance and disturbing axonal transport. In this study we followed the bio-macromolecular organic composition and compartmentalization together with trace metal distribution in situ in single astrocytes from the ALS rat model and compared them to the control astrocytes from nontransgenic littermates by simultaneous use of two synchrotron radiation-based methods: Fourier transform infrared microspectroscopy (SRFTIR) and hard X-ray fluorescence microscopy (XRF). Here we show that ALS cells contained more Cu, which colocalized with total lipids, increased carbonyl groups and oxidized lipids, thus implying direct involvement of Cu in oxidative stress of lipidic components without direct connection to protein aggregation in situ.
59 BASIC BIOLOGICAL SCIENCES↗