Pacific Northwest National Laboratory Research Articles

Hybrid algorithm for the time-dependent Hartree–Fock method using the Yang–Baxter equation on quantum computers**The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (‘Argonne’). Argonne, a U.S. Department of Energy Office of Science laboratory, operated under Contract No. DE-AC02-06CH11357 and Pacific Northwest National Laboratory (PNNL), a U.S. Department of Energy Office of Science laboratory, operated

Hybrid algorithm for the time-dependent Hartree–Fock method using the Yang–Baxter equation on quantum computers**The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (‘Argonne’). Argonne, a U.S. Department of Energy Office of Science laboratory, operated under Contract No. DE-AC02-06CH11357 and Pacific Northwest National Laboratory (PNNL), a U.S. Department of Energy Office of Science laboratory, operated

(Invited) A Hybrid Electrochemical and Catalytic Compression System for Direct Generation of High-Pressure Hydrogen at 350 Atmospheric Pressure

Hydrogen is becoming the center piece in the global de-carbonatization efforts in multiple industrial sectors. Gaseous hydrogen at high pressures in gas tanks is the most common approach for H2 storage, transportation and hydrogen refueling for fuel cell vehicles. Gaseous hydrogen at high pressures is also heavily used in the Haber process for ammonia production and hydro-cracking of heavy petroleum. In the long term, low-cost high pressure H2 will also play a critical role in the future long-duration grid storage for deep decarbonization and improved resilience.In this talk, I will share some recent development on a hybrid electrochemical/catalytic approach for direct generation of high-pressure H2 in collaboration with Pacific Northwest National Laboratory (PNNL). The hybrid system oxidizes water to oxygen at the anode, reduces V3+ to V2+ at the cathode, and stores proton in the catholyte during the “electrochemical charging” step. We demonstrated that the charged catholyte is then capable of generating H2 at >350 bar in the subsequent “catalytic discharging” step without any additional energy input. This concept leverages the electrochemical Nernst potential difference between the redox couple (V2+/3+) and the hydrogen evolution reaction and delivers a unique system that is capable of generating H2 at demand and at high pressure without any mechanical or electrochemical compression. We estimate a cost of <$0.19/kg-H2 for compression, representing >80% of the cost reduction compared to the traditional multi-stage compressor approach.

Laboratory and field validation of the performance benefits and costs of thin triple-pane windows in residential buildings

The adoption of high-performance triple-pane windows that significantly reduce heat transfer has been slow, in part because they are thicker, heavier, and more costly than double-pane windows. One path to increase adoption of triple-pane windows is to replace the conventional double-glazing insulated glass unit (IGU) with a modified triple-glazing design that uses a very thin central pane of glass. This thinner triple-pane IGU can then be “dropped in” to the double-pane IGU pocket without requiring major modifications to frame design. The Department of Energy sponsored laboratory and field testing of thin triple-pane windows by Pacific Northwest National Laboratory. This article presents findings from both the Lab Homes study and subsequent field demonstrations carried out over a 3-year period (2020–2023). The laboratory and field studies demonstrated the manufacturing and distribution feasibility of thin triple-pane windows, successfully installed at multiple sites, using double-pane frames from four different manufacturers and thin triple-pane IGUs from two different manufacturers. Compared to a home with double-pane, clear-glass windows, testing demonstrated average whole-home heating energy savings of 12% and cooling energy savings of 27% for thin triple-pane windows. Improvements in comfort, sound insulation, and condensation potential were noted in both laboratory and field studies.

Upcycling of Mixed Aluminum Alloy Shredder Scrap using Shear Processing

Abstract This article describes Shear-Assisted Processing and Extrusion (ShAPE), an emerging extrusion technology being developed at the Pacific Northwest National Laboratory. One application of the ShAPE process is recycling post-consumer scrap without adding primary aluminum, which reduces embodied energy and carbon output. Scientists at PNNL won an R&amp;D 100 Award in 2020 for their work in developing the ShAPE process.

Accurate Infrared Line Lists for 20 Isotopologues of CS2 at Room Temperature

To facilitate atmospheric and spectroscopic studies of carbon disulfide, or CS2, in both planetary and exoplanetary atmospheres, we adopt the “Best Theory + Reliable High-resolution Experiment” algorithm to generate semiempirical IR line lists for the 20 most abundant CS2 isotopologues, denoted as Ames-296K. The IR lists are computed using the Ames-1 potential energy surface, refined using the experimental transition set and an ab initio dipole moment surface fitted from CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles extrapolated to a one-particle basis set limit. The IR lists cover the range of 0–10,000 cm−1, with an S 296K cutoff at 10−31 cm−1/molecule·cm−2 (abundance included). A “natural” IR line list at 296 K includes about 10 million lines of the 20 isotopologues, with their intensities scaled by the corresponding abundances. The zero-point energy, partition functions, and abundances are reported for each isotopologue. The energy levels in the global effective Hamiltonian model for 12C32S2 are adopted to improve the line position accuracy. This new IR list for the main isotopologue is denoted as A+I.296K. Reliable HITRAN2020 line positions are also utilized to improve the accuracy of the 32S12C34S, 32S12C33S, and 32S13C32S isotopologue line lists. The final composite line list is validated against Pacific Northwest National Laboratory experimental cross sections, showing excellent agreement. The agreement supports the quality of the composite line list and the power of synergy between experiment and theory. The new data are proposed for use in updating and expanding the CS2 data in HITRAN and other high-resolution IR databases. Supplementary files are available in Zenodo and AHED.

Gamma-spectrometry measurements of filtration media from an Advanced Gas-cooled Reactor

Filtration media used to quantify particulate and gaseous releases have been collected from Hartlepool Power Station in the United Kingdom and measured using high-sensitivity gamma-spectrometry systems. Radionuclides that are relevant to the monitoring regime of the Comprehensive Nuclear-Test-Ban Treaty (CTBT) have been detected. Results are reported and compared to detections recorded on the International Monitoring System (IMS). Time series activity plots have been produced and results interpreted with respect to known plant activities. The reported results improve the understanding of trace-level radionuclide emissions from Advanced Gas-cooled Reactors (AGRs) and aid interpretation of IMS measurements. This work is being performed as part of the Xenon Environmental Nuclide Analysis at Hartlepool (XENAH) collaboration between the Atomic Weapons Establishment (AWE, UK), EDF Energy (UK), Pacific Northwest National Laboratory (PNNL, US) and the Swedish Defence Agency (FOI, Sweden).

Parts-Per-Million Carbonate Mineral Quantification with Thermogravimetric Analysis-Mass Spectrometry.

Mitigating the deleterious effects of climate change requires the development and implementation of carbon capture and storage technologies. To expand the monitoring, verification, and reporting (MRV) capabilities of geologic carbon mineralization projects, we developed a thermogravimetric analysis-mass spectrometry (TGA-MS) methodology to enable quantification of <100 ppm calcite (CaCO3) in complex samples. We extended TGA-MS calcite calibration curves to enable a higher measurement resolution and lower limits of quantification for evolved CO2 from a calcite-corundum mixture. We demonstrated <100 ppm carbonate mineral quantification with TGA-MS for the first time, an outcome applicable across earth, environmental, and materials science fields. We applied this carbonate quantification method to a suite of Columbia River Basalt Group (CRBG) well cuttings recovered in 2009 from Pacific Northwest National Laboratory's Wallula #1 Well. Our execution of this new combined calcite and calcite-corundum calibration curve TGA-MS method on our CRBG sample suite indicated average carbonate contents of 0.050 wt % in flow interiors (caprocks) and 0.400 wt % in interflow zones (reservoirs) in the upper 1250 m of the Wallula #1 Well. By advancing our knowledge of continental flood basalt-hosted carbonates in the mafic subsurface and reaching new TGA-MS quantification limits for carbonate minerals, we expand MRV capabilities and support the commercial-scale deployment of carbon mineralization projects in the Pacific Northwest United States and beyond.

(Invited) Challenges with Ceria Diffusion Barrier Layer

Sr-doped perovskite has been the most commonly used oxygen electrode material for solid oxide cells due to their high conductivity and catalytic activity for oxygen reduction and oxygen evolution reactions. Direct contact of the electrode material with the doped zirconia electrolyte leads to formation of resistive Sr- and La-zirconate phases during cell fabrication and long-term operation leads to performance loss. A doped ceria barrier layer is applied between the electrolyte and the oxygen electrode to avoid the reactions that form the resistive phase. The ceria layer is applied using a variety of processes and screen printing is the preferred method as the oxygen electrode also uses the same fabrication option. The barrier layer is sintered at high temperature to target a thin, dense layer. The barrier layer sintering temperature needs to balance good resulting density without any reaction with the electrolyte. The ceria-zirconia solid solution is more resistive than the end members. Thus, it is accepted to limit the sintering temperature which results in a porous barrier layer.OxEon stacks tested for several thousand hours were post-test analyzed at the Pacific Northwest National Laboratory using an array of electron microscopes, and Sr migration to the zirconia interface through pores and discontinuity in the barrier layer was confirmed. The use of Sr-free electrode composition between the barrier layer and the Sr-containing electrode layer did not prevent Sr migration to the electrolyte interface when discontinuities are present in the barrier layer.In addition, the dopant in ceria, samaria in this case, also migrates into zirconia during long-term operation while as fabricated cells do not show migration of samaria.Investigations are ongoing to improve the density of the barrier layer without deleterious interdiffusion during fabrication.

Year-long buoy-based observations of the air–sea transition zone off the US west coast

Abstract. Two buoys equipped with Doppler lidars owned by the US Department of Energy (DOE) were deployed off the coast of California in autumn of 2020 by Pacific Northwest National Laboratory. The buoys collected data for an entire annual cycle at two offshore locations proposed for offshore wind development by the Bureau of Ocean Energy Management. One of the buoys was deployed approximately 50 km off the coast near Morro Bay in central California in 1100 m of water. The second buoy was deployed approximately 40 km off Humboldt County in northern California in 625 m of water. The buoys provided the first-ever continuous measurements of the air–sea transition zone off the coast of California. The atmospheric and oceanographic characteristics of the area and estimates of annual energy production at both the Morro Bay and Humboldt wind energy areas show that both locations have a high wind energy yield and are prime locations for future floating offshore wind turbines. This article provides a description and comprehensive analysis of the data collected by the buoys, and a final post-processed dataset is uploaded to a data archive maintained by the DOE. Additional analysis was conducted to show the value of the data collected by the DOE buoys. All post-processed data from this study are available on the Wind Data Hub website: https://a2e.energy.gov/data# (last access: 14 September 2023). Near-surface, wave, current, and cloud datasets for Humboldt and Morro Bay are provided at https://doi.org/10.21947/1783807 (Krishnamurthy and Sheridan, 2023b) and https://doi.org/10.21947/1959715 (Krishnamurthy and Sheridan, 2023a), respectively. Lidar datasets for Humboldt and Morro Bay are provided at https://doi.org/10.21947/1783809 (Krishnamurthy and Sheridan, 2023d) and https://doi.org/10.21947/1959721 (Krishnamurthy and Sheridan, 2023c), respectively.

Abstract B081: Biological and neighborhood-level social drivers of aggressive prostate disease among Black and White men

Abstract Introduction and study purpose: Prostate cancer (PCa) is the leading type of newly diagnosed cancer and second leading cause of cancer death in American men. Significant racial differences in PCa incidence and mortality have been long-reported in the U.S., with Black men demonstrating a disproportionately higher burden of disease compared to White men. However, some studies conducted in equal access health care settings have revealed equivalent PCa outcomes for White and Black men. Identification of early predictors of prostate disease aggressiveness is essential to avoid over-treatment of clinically favorably disease that is unlikely to progress. This study examines the independent and joint roles of biological and social determinants of health (SDOHs) in predicting prostate disease aggressiveness in a racially diverse cohort of men undergoing biopsy for suspicion of PCa. Methodology: A retrospective cohort study was conducted at the University Hospitals (UH) Seidman Cancer Center in Cleveland, Ohio for the period January 1, 2005-December 2022. A retrospective chart review was conducted to identify eligible men, including White and Black men undergoing transrectal ultrasound-guided biopsy whose biopsy results included the following 3 groups: (i) negative biopsy with a history of 1+ negative biopsy (-ies) and no history of prostate cancer; (ii) biopsy-detected PCa of Gleason sum 6; and (iii) biopsy-detected PCa with metastasis (-es) at initial cancer detection. Detailed clinical and biological specimen data were abstracted and quantitative proteomics analysis of biopsy tissues using mass spectrometry has been conducted at the Pacific Northwest National Laboratory (PNNL). Residential addresses were used to link each man to his census-block group Area Deprivation Index (ADI) score, as a metric of SDoHs. Students t-tests, ANOVAs and Pearson correlation analysis have been performed on the first 60 eligible subjects. Results: This study has generated the entire proteome on the first 60 eligible subjects (“Discovery cohort”) and SDoH metrics have been linked to the first 284 of 300 eligible subjects. Among the first 60 subjects, there was strong separation in proteome profiles for metastatic PCa cases but little separation of Gleason 6 and biopsy negative subjects was observed. Interesting, among the proteins that showed significant correlation with clinical group, few proteins were also significant correlated with subject race. However, several oproteins were strongly associated with SDoHs. Conclusions: Identifying new markers of cancer aggressiveness within and across race has the potential to tailor disease management and identify patients who are likely to benefit from earlier, timely treatment interventions, which will ultimately improve prostate cancer outcomes and quality of life. Upon completion of targeted proteomic analyses, we will perform multi-level modeling to predict prostate disease aggressiveness as a function of protein biomarker candidates in combination with census block group-level SDOHs. Citation Format: Jennifer Cullen, Tao Liu, Karin Rodland, Ranjini Ghosh, Anood Alfahmy, Julia Payne, Sweta Balaji, Holly Hartman, Lee Ponsky, Jonathan Shoag, Gregory MacLennan. Biological and neighborhood-level social drivers of aggressive prostate disease among Black and White men [abstract]. In: Proceedings of the 16th AACR Conference on the Science of Cancer Health Disparities in Racial/Ethnic Minorities and the Medically Underserved; 2023 Sep 29-Oct 2;Orlando, FL. Philadelphia (PA): AACR; Cancer Epidemiol Biomarkers Prev 2023;32(12 Suppl):Abstract nr B081.

Fuel Performance Analysis of Fast Flux Test Facility MFF-3 and -5 Fuel Pins Using BISON with Post Irradiation Examination Data

Using the BISON fuel-performance code, simulations were conducted of an automated process to read initial and operating conditions from the Pacific Northwest National Laboratory (PNNL) database and reports, which contain metallic-fuel data from the Fast Flux Test Facility (FFTF) MFF Experiments. This work builds on previous modeling efforts involving 1977 EBR-II metallic fuel pins from experiments. Coupling the FFTF PNNL reports to BISON allowed for all 338 pins from MFF-3 and MFF-5 campaigns to be simulated. Each BISON simulation contains unique power and flux histories, axial power and flux profiles, and coolant-channel flow rates. Fission-gas release (FGR), fuel axial swelling, cladding profilometry, and burnup were all simulated in BISON and compared to available post-irradiation examination (PIE) data. Cladding profilometry, FGR, and fuel axial swelling simulation results for full-length MFF metallic pins were found to be in agreement with PIE measurements using FFTF physics and models used previously for EBR-II simulations. The main two peaks observed within the cladding profilometry were able to be simulated, with fuel-cladding mechanical interaction (FCMI), fuel-cladding chemical interaction (FCCI), and thermal and irradiation-induced creep being the cause. A U-Pu-Zr hot-pressing model was included in this work to allow pore collapse within the fuel matrix. This allowed better agreement between BISON-simulated cladding profilometry and PIE measurements for the peak caused by FCMI. This work shows that metallic fuel models used to accurately represent fuel performance for smaller EBR-II pins may be used for full-length metallic fuel, such as FFTF MFF assemblies and the Versatile Test Reactor (VTR). As new material models and PIE measurements become available, FFTF MFF assessment cases will be reassessed to further BISON model development.

Ensuring Resilience in Ocean Energy Power Plants: A Survey of Cybersecurity Measures

Offshore Renewable Energy (ORE) is a promising solution to address the challenges of climate change and the depletion of fossil fuels [1]. Wave power, a form of ORE, is considered one of the purest energy sources with significant growth potential [2]. In addition to investing in these energy sources, nations are also working to enhance the protection of Critical Infrastructure (CI). CI encompasses all services crucial to the functioning of society and the economy, including electric power systems and their various forms of generation, such as renewable energy sources. Hence, in addition to exploring various forms of power generation, the cybersecurity of the networks connecting the devices in these systems is a crucial aspect to consider to prevent attacks and minimize the risk of cyber threats to suppliers and customers [3]. For instance, the European Commission states that reducing CI vulnerability and increasing its resilience is one of the main objectives of the European Union.&#x0D; However, to date, a comprehensive review that synthesizes the various approaches to cybersecurity in ocean energy is yet to be published. The objective of this study is to present a comprehensive survey of the application of cybersecurity measures to renewable energy sources, with a specific focus on ocean energy. A systematic review of the literature was carried out, following the steps outlined by Kitchenham [4]. The methodology steps are illustrated in the flowchart (see Figure 1). Of the 49 articles selected, three main study topics emerged: i) smart ocean, ii) cybersecurity for renewable energy systems, and iii) marine data security. These three topics are interrelated as a smart ocean can be considered as an integrated sensing, communication, and computing ecosystem that connects marine objects in surface and underwater environments [5]. Once the wave energy converters (WECs) are installed, it is also essential to develop safety systems for these devices, as demonstrated in the first report on cybersecurity guidance for MRE (Marine Renewable Energy) systems [6] prepared by the Pacific Northwest National Laboratory (PNNL). In preparation for this report, researchers reviewed the cyber threats and vulnerabilities of information technology (IT) and operational technology (OT) equipment used in various WEC models. Figure 2 presents an example of the possible threats and attacks on WEC devices.&#x0D; In conclusion, this article provides a comprehensive survey of the application of cybersecurity measures in ocean energy, highlighting the importance of reducing vulnerability in the cybersecurity of power plants in this sector. Through a systematic review of the literature, three main study topics were identified and analysed, providing a valuable resource for future research in this area. The findings of this study can inform and guide the development of more secure and resilient systems, contributing to the overall improvement of critical infrastructure in the field of ocean energy. As such, this article offers a significant contribution to the ongoing effort to address the challenges posed by the changing energy landscape and the need to protect critical infrastructure from cyber threats.&#x0D; Please refer to uploaded PDF to see references and figures.&#x0D; &#x0D;

Enhancing energy system resilience using tidal stream energy

During autumn 2021, high global gas demand led to a 400% increase in imported wholesale gas prices in the UK. This coincided with (i) an extended period of low wind resource, where wind turbines provided 60% less energy than typical levels for the time of year, (ii) low nuclear power availability and (iii) depleting domestic natural gas reserves. These simultaneous events led to UK wholesale electricity prices more than doubling. The 2022 military and political impact of Russia’s invasion of Ukraine has led to additional increases in imported fuel prices. These types of disruption have the potential to cause damage worth years of sector revenues [1]. In the future, energy resilience challenges must be overcome whilst also achieving net-zero to limit global warming to within 1.5 degrees Celsius above pre-industrial levels, whilst electricity demand at least doubles.&#x0D; This research investigates the role of tidal stream energy in enhancing energy system resilience during periods when the energy system is highly stressed, such as during autumn 2021 in the UK. The concept of resilience refers to the ability of the system to survive strong and unexpected disruptions and to recover quickly afterward [1]. This research is motivated by the acknowledgement that the commercial viability of marine power relies on the sector being able to explain how it can provide contributions beyond decarbonisation [2].&#x0D; We build on an energy system modelling case study of the Isle of Wight [3], using the EnerSyM-RC energy system model. Wind data between 2012 – 2020 is analysed to identify and characterise periods of low wind resource. These data form the inputs to the EnerySyM-RC modelling. The model then applies a simple brute force optimisation method to investigate the most suitable mix of solar PV, offshore wind, tidal stream and energy storage that enhances system resilience on the Isle of Wight.&#x0D; Initial results show that the adoption of tidal stream energy compliments solar and wind generation by reducing reliance on reserve energy (e.g. imported gas) during high-stress periods. Reduced reliance on imported energy is also achieved because of the distinct generation pattern of tidal power (i.e. 4 periods of power generation, each separated by slack tide, every day), which enhances the utilisation of local energy storage.&#x0D; References&#x0D; [1] Jasiunas J, et al., 2021, Energy system resilience – A review, Renewable and Sustainable Energy Reviews, 150:111476&#x0D; [2] Pacific Northwest National Laboratory, 2021, Grid Value Proposition of Marine Energy: A Preliminary Analysis, PNNL -31123, Technical report&#x0D; [3] Coles DS et al., 2023, Impacts of tidal stream power on energy system security: An Isle of Wight case study, Applied Energy, 334:120686

Large Area Solid Oxide Electrolyzer Stack Development for Cost-Effective Hydrogen Production

This presentation will provide an overview of the SOEC stack development effort at the Pacific Northwest National Laboratory aiming to construct and operate efficient high temperature electrolyzers for hydrogen and syngas production. Electrode-supported cells with a 300 cm2 active area were fabricated using state of the art materials: Ni-YSZ hydrogen electrode, LSCF oxygen electrode, YSZ electrolyte, and a ceria barrier layer. Stack repeat units consisting of cells, metal frames and interconnects with protective coatings were assembled into several short stacks and tested at 750oC. Initial stack shakedown tests revealed multiple sealing and assembling issues that were timely addressed. Short duration, 200-300 hours parametric tests were then performed to obtain realistic steam utilizations, 50-70%, and hydrogen production rates as a function of operating voltage/current. The electrochemical performance was monitored using dc and ac techniques to determine degradation rates and ohmic and polarization losses.

Redox Tolerant Solid Oxide Electrolysis Cathode for CO2 and Steam

The OxEon team led the development of solid oxide electrolysis cell(SOEC) stacks to convert atmospheric CO2 to pure O2 for the Mars Perseverance Rover mission. The cathode material set was not redox tolerant, therefore a recycle loop was implemented to include reducing CO gas in the stack feed. Since then, OxEon has investigated a combination of materials and engineering solutions to improve redox tolerance of the cathode materials so that 100% dryCO2 (or steam without H2) could be fed directly into a stack without harm. The developed set of cathode materials exhibit remarkable robustness through extreme redox cycling and thermal cycling, as well as higher coking tolerance from preliminary testing. This enables simpler operation (no recycle) and prevents damage from unintended system changes, providing a new solution to operational challenges in SOEC systems. Steam redox tolerance was independently verified from collaboration with Pacific Northwest National Laboratory (PNNL).

Development and performance evaluation of a novel [formula omitted]-[formula omitted] coincidence analysis software

Processing of large amounts of data from a γ-γ coincidence system is a practical challenge in trace-level radionuclide measurements. Given the benefits and growing number of multidimensional gamma spectrometers worldwide, this is a major restriction in wide-spread applicability of coincidence techniques. This study demonstrates a novel γ-γ coincidence analysis software developed at Pacific Northwest National Laboratory, USA. The software utilizes advanced search techniques and Python libraries to readily identify coincidence signatures in the large data. Using both synthetic and experimental data, the study uncovers various strategies/libraries employed during software’s development. This work aims to provide a reference document in handling large data routinely encountered in trace-level measurements.

Disentangling the confounding spectroscopy of C1 molecules: Without symmetry as a guide, everything is allowed

The spectra of C1 molecules are confounding in that each of the fundamental vibrational modes transform as the same irreducible representation (A) and hence each band consists of a seemingly random distribution of a-, b-, and c-type transitions. This is in contrast to higher symmetry molecules for which band types are readily deduced by simple symmetry rules. Herein, we present a method to simulate the convoluted rotational contours in the gas-phase spectra of C1 molecules by combining existing ab initio calculations with Colin Western’s pgopher rotational contour program. Specifically, ab initio calculations in the NWChem suite of programs were employed to predict the components of the dipole moment derivatives along the principal axes of the moments of inertia. This information was then input into pgopher to model the fundamental band contours as a sum of a-, b-, and c-type transitions. This method was applied to simulate the rotational contour spectra of a series of representative C1 molecules which were then compared against both ab initio stick spectra and experimentally measured broadband IR spectra from the Pacific Northwest National Laboratory infrared gas-phase database. In addition to providing further insight beyond what is revealed in a typical stick spectrum, the simulated contours showed good agreement with the measured spectra.

Insights from a workplace SARS-CoV-2 specimen collection program, with genomes placed into global sequence phylogeny.

In 2020, the Department of Energy established the National Virtual Biotechnology Laboratory (NVBL) to address key challenges associated with COVID-19. As part of that effort, Pacific Northwest National Laboratory (PNNL) established a capability to collect and analyze specimens from employees who self-reported symptoms consistent with the disease. During the spring and fall of 2021, 688 specimens were screened for SARS-CoV-2, with 64 (9.3%) testing positive using reverse-transcriptase quantitative PCR (RT-qPCR). Of these, 36 samples were released for research. All 36 positive samples released for research were sequenced and genotyped. Here, the relationship between patient age and viral load as measured by Ct values was measured and determined to be only weakly significant. Consensus sequences for each sample were placed into a global phylogeny and transmission dynamics were investigated, revealing that the closest relative for many samples was from outside of Washington state, indicating mixing of viral pools within geographic regions.

An Interactive Spectral Analysis Tool for Chemical Identification and Quantification of Gas-Phase Species in Complex Spectra.

A spectral analysis tool has been developed to interactively identify and quantify individual gas-phase species from complex infrared absorbance spectra obtained from laboratory or field data. The SpecQuant program has an intuitive graphical interface that accommodates both reference and experimental data with varying resolution and instrumental lineshape, as well as algorithms to readily align the wavenumber axis of a sample spectrum with the raster of a reference spectrum. Using a classical least squares model in conjunction with reference spectra such as those from the Pacific Northwest National Laboratory (PNNL) gas-phase infrared database or simulated spectra derived from the HITRAN line-by-line database, the mixing ratio of each identified species is determined along with its associated estimation error. After correcting the wavelength and intensity of the field data, SpecQuant displays the calculated mixing ratio versus the experimental data for each analyte along with the residual spectrum with any or all analyte fits subtracted for visual inspection of the fit and residuals. The software performance for multianalyte quantification was demonstrated using moderate resolution (0.5 cm-1) infrared spectra that were collected during the time-resolved infrared photolysis of methyl iodide.

ACS announces its 2023 fall election slate

The American Chemical Society has announced the slate of candidates for this fall’s election. The winners will serve on the ACS Board of Directors from 2024 through 2026. The two candidates for 2024 president-elect are Dorothy Phillips , retired from Waters, and Florian Schattenmann , chief technology officer at Cargill. The winner will serve a 3-year term on the board as a member of the presidential succession. The candidates for District III director are Diane Krone , retired from Northern Highlands Regional High School, and Helen A. “Bonnie” Lawlor , retired from the National Federation of Advanced Information Services. The candidates for District VI director are Janet L. Bryant , retired from Pacific Northwest National Laboratory, and Jeanette M. Van Emon , retired from the US Environmental Protection Agency. Four candidates are vying for two director-at-large openings: Wayne E. Jones , provost and vice president for academic affairs at the