Results for “DYNAMIC PROPERTY” — Page 24

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Cloud Condensation Nuclei Counter

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Cloud Condensation Nuclei Counter, single column (Droplet Measurements Technology) Files: data_10sec_CCNc.csv, data_10min_CCNc.csv Header: - SuperSaturation[unitless]: The level of supersaturation, expressed as a unitless percentage, at which cloud condensation nuclei (CCN) activity is measured. - NumberConcentration[/cm3]: Number concentration of particles acting as CCN at the baseline supersaturation level, measured in particles per cubic centimeter. - NumberConcentration_SS2[/cm3]: Number concentration of particles acting as CCN at a supersaturation level of 0.2%, measured in particles per cubic centimeter. - NumberConcentration_SS4[/cm3]: Number concentration of particles acting as CCN at a supersaturation level of 0.4%, measured in particles per cubic centimeter. - QualityControl_Flag[bool]: A boolean flag indicating whether the data point passed quality control checks. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Gas Monitors

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: G2401 Gas Concentration Analyzer (Picarro) Data Notes: The Picarro G2401 gas concentration analyzer provides simultaneous, precise measurement of carbon monoxide (CO), carbon dioxide (CO2), methane (CH4) at parts-per-billion (ppb), and water (H2O) vapor at parts per-million (ppm) sensitivity with negligible drift for atmospheric science, air quality, and emissions quantification. Header: - CO[ppm]: Concentration of carbon monoxide (CO) measured at the time of sampling, expressed in parts per million (ppm). - CO2[ppm]: Concentration of carbon dioxide (CO2) measured at the time of sampling, expressed in parts per million (ppm). - CH4[ppm]: Concentration of methane (CH4) measured at the time of sampling, expressed in parts per million (ppm). - H2O[%]: Water vapor content in the air at the time of the measurement, expressed as a percentage

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Humidified Cavity Attenuated Phase Shift Spectroscopy

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Humidified Cavity Attenuated Phase Shift Particulate Matter Single Scattering Albedo (H-CAPS-PMSSA, Aerodyne Inc) Data Notes: The scattering truncation correction was not applied to Bsca. The Bext needs no correction. Files: data_10sec_CAPS.csv, data_10min_CAPS.csv Header: - Bext_wet_CAPS_450nm[1/Mm]: Wet aerosol extinction coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Bsca_wet_CAPS_450nm[1/Mm]: Wet aerosol scattering coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Temp_wet_CAPS[K]: Temperature inside the wet CAPS measurement chamber, in Kelvin. - Bext_dry_CAPS_450nm[1/Mm]: Dry aerosol extinction coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Bsca_dry_CAPS_450nm[1/Mm]: Dry aerosol scattering coefficient measured at 450 nm by the CAPS, in inverse megameters (Mm⁻¹). - Temp_dry_CAPS[K]: Temperature inside the dry CAPS measurement chamber, in Kelvin. - Wet_RH_preCAPS[%]: Relative humidity before entering the wet CAPS, in percent. - Wet_RH_postCAPS[%]: Relative humidity after exiting the wet CAPS, in percent. - Humidifier_RH_CAPS[%]: Relative humidity inside the humidifier used with the CAPS, in percent. - dualCAPS_inlet_RH[%]: Relative humidity at the inlet of the dual (wet/dry) CAPS setup, in percent. - Wet_Temp_preCAPS[C]: Temperature before entering the wet CAPS, in degrees Celsius. - Wet_Temp_postCAPS[C]: Temperature after exiting the wet CAPS, in degrees Celsius. - Humidifier_Temp[C]: Temperature inside the humidifier used with the CAPS, in degrees Celsius. - dualCAPS_inlet_Temp[C]: Temperature at the inlet of the dual (wet/dry) CAPS setup, in degrees Celsius. - Zero_dry_CAPS: 1 is a calibration check for the dry CAPS to ensure zero reading under filter air conditions. - Zero_wet_CAPS: 1 is a calibration check for the wet CAPS to ensure zero reading under filter air conditions. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Soot Particle Aerosol Mass Spectrometer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Soot particle-Aerosol Mass Spectrometer. (Aerodyne Inc.) Header: - Organic_GCVIoff[ug/m3]: Concentration of organic compounds measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Nitrate_GCVIoff[ug/m3]: Concentration of nitrate measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Sulfate_GCVIoff[ug/m3]: Concentration of sulfate measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Chloride_GCVIoff[ug/m3]: Concentration of chloride measured via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Ammonium_GCVIoff[ug/m3]: Concentration of ammonium via the Main Inlet (out-of-cloud) in micrograms per cubic meter. - Organic_GCVIon[ug/m3]: Concentration of organic compounds measured in-cloud via CVI in micrograms per cubic meter. - Nitrate_GCVIon[ug/m3]: Concentration of nitrate measured in-cloud via CVI in micrograms per cubic meter. - Sulfate_GCVIon[ug/m3]: Concentration of sulfate measured in-cloud via CVI in micrograms per cubic meter. - Chloride_GCVIon[ug/m3]: Concentration of chloride measured in-cloud via CVI in micrograms per cubic meter. - Ammonium_GCVIon[ug/m3]: Concentration of ammonium measured in-cloud via CVI in micrograms per cubic meter. - CVI_Flag[bool]: A boolean flag indicating whether the CVI was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Condensation Particle Counter

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Condensational particle counter 3070 (TSI) Calibration: No calibration during the campaign. Files: data_10sec_CPC.csv, data_10min_CPC.csv Header: - NumberConcentration[/cm3]: Number concentration of aerosol particles measured by the CPC, expressed in particles per cubic centimeter. - NumberConcentration[/cm3]_QC: Number concentration of aerosol particles after quality control adjustments or filtering, expressed in particles per cubic centimeter. - QualityControl_Flag[bool]: A boolean flag indicating whether the measurement is flagged for quality control checks, (0=pass) - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Ground based counterflow virtual impactor

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Ground based counter flow virtual impactor (Brechtel Inc) Data Notes: A factor of 6.7 needs to be applied to all cloud droplet residual concentration to correct the enhancement of the concentration because all the residual samples collected at 100 lpm were delivered into the 15 lpm of CVI sample flow. [https://amt.copernicus.org/articles/5/1259/2012/amt-5-1259-2012.html] Header: - Visibility[m]: The atmospheric visibility at the time of measurement, expressed in meters. - QualityControl_Flag[bool]: A boolean flag indicating whether the measurement passed quality control checks. - Temperature[C]: The ambient temperature at the time of the measurement, expressed in degrees Celsius. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. - RelativeHumidity[%]: The relative humidity at the time of the measurement, expressed as a percentage

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Wideband Integrated Bioaerosol Sensor

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Wideband Integrated Bioaerosol Sensor (Droplet Measurements Technology) Data Notes: The WIBS is an online single-particle measurement that detects FBAPs (within a size range of 0.5 - 30 microns in diameter) based on the excitation and emission wavelengths of the individual particles. Using two xenon lamps, the WIBS excites FBAPs at 280 nm and 370 nm. Their emission is detected across two wavebands of 310-400 nm and 420-650 nm. We classified the FBAPs into seven different categories (A, B, C, AB, BC, AC, and ABC) using the classification scheme in Perring et. al. (2015) [1]. Averaged number concentration of FBAPs (total and by category) and particles that non-fluorescent bioaerosols particles (NFBAPs). In separate files, we also present one-minute-averaged size distributions and the asymmetry factor (AF, a surrogate for shape) of all FBAPs and NFBAPs. The logarithmic bin width of the size bins are the same as the average bin width of the AOS's optical particle counter (OPC, Grimm) for the range of sizes in which they overlap (26 bins from 0.5 - 30 microns). AF of the particles ranges from 0-100 and is divided into five bins with a linear spacing at increments of 20. The smallest AF bin represents more spherical particles while the largest bin represents more rod-shaped particles. [1] Perring, A. E., et al. (2015), Airborne observations of regional variation in fluorescent aerosol across the United States, J. Geophys. Res. Atmos., 120, 1153–1170, doi:10.1002/2014JD022495. Abstract and description of the campaign can be found here : https://www.arm.gov/research/campaigns/amf2023epcape-pt-lanl. Files data_10min_WIBS_AFDist.csv Header: - FBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of FBAPs detected during the measurement. - NFBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of non-fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of NFBAPs detected during the measurement. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. AF Bins: • Bin 1: 0 – 20 [unitless] • Bin 2: 21 – 40 [unitless] • Bin 3: 41 – 60 [unitless] • Bin 4: 61 – 80 [unitless] • Bin 5: 81 – 100 [unitless] Files data_10min_WIBS_Conc.csv Header: - NumberConcentrationA[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel A, measured in particles per cubic centimeter. - NumberConcentrationB[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel B, measured in particles per cubic centimeter. - NumberConcentrationC[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel C, measured in particles per cubic centimeter. - NumberConcentrationAB[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and B, measured in particles per cubic centimeter. - NumberConcentrationBC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels B and C, measured in particles per cubic centimeter. - NumberConcentrationAC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and C, measured in particles per cubic centimeter. - NumberConcentrationABC[/cm3]: Combined number concentration of bioaerosol particles detected by all three fluorescence channels A, B, and C, measured in particles per cubic centimeter. - NumberConcentrationNFBAP[/cm3]: Number concentration of non-fluorescent bioaerosol particles, measured in particles per cubic centimeter. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Files data_10min_WIBS_SizeDist.csv Header: - FBAP_SizeDist[/cm3]_Bin_1 to FBAP_SizeDist[/cm3]_Bin_26: Number concentrations of FBAP in each of 26 size bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle sizes, capturing the size distribution of FBAPs detected during the measurement. - NFBAP_SizeDist[/cm3]_Bin_1 to NFBAP_SizeDist[/cm3]_Bin_26: Number concentrations of NFBAP in each of 26 size bins, measured in particles per cubic centimeter. Similar to FBAP, each bin covers a specific range of particle sizes, detailing the size distribution of NFBAPs detected. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Size Bins: • Bin 1: 0.48 to 0.57 μm • Bin 2: 0.57 to 0.67 μm • Bin 3: 0.67 to 0.79 μm • Bin 4: 0.79 to 0.93 μm • Bin 5: 0.93 to 1.1 μm • Bin 6: 1.1 to 1.29 μm • Bin 7: 1.29 to 1.52 μm • Bin 8: 1.52 to 1.8 μm • Bin 9: 1.8 to 2.11 μm • Bin 10: 2.11 to 2.5 μm • Bin 11: 2.5 to 2.94 μm • Bin 12: 2.94 to 3.46 μm • Bin 13: 3.46 to 4.08 μm • Bin 14: 4.08 to 4.81 μm • Bin 15: 4.81 to 5.67 μm • Bin 16: 5.67 to 6.68 μm • Bin 17: 6.68 to 7.88 μm • Bin 18: 7.88 to 9.29 μm • Bin 19: 9.29 to 10.96 μm • Bin 20: 10.96 to 12.92 μm • Bin 21: 12.92 to 15.23 μm • Bin 22: 15.23 to 17.96 μm • Bin 23: 17.96 to 21.17 μm • Bin 24: 21.17 to 24.96 μm • Bin 25: 24.96 to 29.43 μm • Bin 26: 29.43 to 34.70 μm

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Photoacoustic Extinctometer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Photoacoustic Extinctiometer at 870 nm (Droplet Measurement Technology) Header: - AbsorptionNoise_870nm[1/Mm]: Noise level associated with the absorption measurement at 870 nm, expressed in inverse megameters (Mm⁻¹). - Absorption_870nm[1/Mm]: Absorption coefficient of aerosols measured at 870 nm, expressed in inverse megameters (Mm⁻¹). - Extinction_870nm[1/Mm]: Extinction coefficient of aerosols measured at 870 nm, expressing the sum of scattering and absorption by aerosols, in inverse megameters (Mm⁻¹). - Scattering_870nm[1/Mm]: Scattering coefficient of aerosols measured at 870 nm, expressed in inverse megameters (Mm⁻¹). - BackgroundAbsorption_870nm[1/Mm]: Background absorption measurement at 870 nm, used to correct the primary absorption data, expressed in inverse megameters (Mm⁻¹). - BackgroundScattering_870nm[1/Mm]: Background scattering measurement at 870 nm, used to correct the primary scattering data, expressed in inverse megameters (Mm⁻¹). - Temperature[C]: The ambient temperature at the time of the measurement, expressed in degrees Celsius. - RelativeHumidity[%]: The relative humidity at the time of the measurement, expressed as a percentage. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: PM Modulair 1

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Quant-AQ MODULAIR. Mounted external to the instrument container, near the GCVI inlet. The MODULAIR™ air quality monitor uses the same patent-pending PM sensor found in the MODULAIR™-PM and adds four gas-phase measurements (CO, NO, NO2, and O3) to provide an all-in-one solution. Files data_10sec_Quant_Gas.csv, data_10min_Quant_Gas.csv Header: - CO[ppb]: Concentration of carbon monoxide (CO) measured at the time of sampling, expressed in parts per billion (ppb) - NO[ppb]: Concentration of nitric oxide (NO) measured at the time of sampling, expressed in parts per billion (ppb). - O3[ppb]: Concentration of ozone (O3) measured at the time of sampling, expressed in parts per billion (ppb). - Temperature[C]: The ambient temperature at the time of the measurement, expressed in degrees Celsius. - RelativeHumidity[%]: The relative humidity at the time of the measurement, expressed as a percentage. Files data_10sec_Quant_PM.csv, data_10min_Quant_PM.csv Header: - PM1[ug/m3]: Concentration of particulate matter with a diameter of 1 micron or less, measured in micrograms per cubic meter (µg/m³). - PM2-5[ug/m3]: Concentration of particulate matter with a diameter of 2.5 microns or less measured in micrograms per cubic meter (µg/m³). - PM10[ug/m3]: Concentration of particulate matter with a diameter of 10 microns or less, measured in micrograms per cubic meter (µg/m³). - Temperature[C]: The ambient temperature at the time of the measurement, expressed in degrees Celsius. - RelativeHumidity[%]: The relative humidity at the time of the measurement, expressed as a percentage.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Data-Driven Approach for Controlled Icosahedral Boron- Rich Compound Growth

This final technical report summarizes the research accomplishments and research highlights at the end of the funding period. This project aimed to leverage existing and new computational data produced from first-principles and molecular dynamics simulations to understand the thermodynamic, mechanical, and electronic properties of icosahedral boron compounds. The goal is to achieve targeted material properties by controlling the synthesis routes of these boron-rich compounds.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Mixed Delay/Nondelay Embeddings Based Neuromorphic Computing with Patterned Nanomagnet Arrays

Patterned nanomagnet arrays (PNAs) have been shown to exhibit a strong geometrically frustrated dipole interaction. Some PNAs have also shown emergent domain wall dynamics. Previous works have demonstrated methods to physically probe these magnetization dynamics of PNAs to realize neuromorphic reservoir systems that exhibit chaotic dynamical behavior and high-dimensional nonlinearity. These PNA reservoir systems from prior works leverage echo state properties and linear/nonlinear short-term memory of component reservoir nodes to map and preserve the dynamical information of the input time-series data into nondelay spatial embeddings. Such mappings enable these PNA reservoir systems to imitate and predict/forecast the input time series data. However, these prior PNA reservoir systems are based solely on the nondelay spatial embeddings obtained at component reservoir nodes. As a result, they require a massive number of component reservoir nodes, or a very large spatial embedding (i.e., high-dimensional spatial embedding) per reservoir node, or both, to achieve acceptable imitation and prediction accuracy. These requirements reduce the practical feasibility of such PNA reservoir systems. To address this shortcoming, we present a mixed delay/nondelay embeddings-based PNA reservoir system. Our system uses a single PNA reservoir node with the ability to obtain a mixture of delay/nondelay embeddings of the dynamical information of the time-series data applied at the input of a single PNA reservoir node. Our analysis shows that when these mixed delay/nondelay embeddings are used to train a perceptron at the output layer, our reservoir system outperforms existing PNA-based reservoir systems for the imitation of NARMA 2, NARMA 5, NARMA 7, and NARMA 10 time series data, and for the short-term and long-term prediction of the Mackey Glass time series data.

Ti, Changpeng↗

DOE OSTI2025

Advancing the Understanding of Cloud Microphysical Processes and Aerosol Indirect Effects in High-Latitude Mixed-Phase Clouds by Linking ARM Measurements with Climate Model Simulations (Final Report)

The key objectives of this project were to advance our understanding of cloud microphysical characteristics and aerosol indirect effects on mixed-phase clouds in high latitudes. To improve the representation of ice and mixed-phase clouds in Earth System Models (ESMs), we propose an integrated observation and modeling study of cloud macro- and microphysical properties, including spatial heterogeneities, mass partitioning between ice crystals and supercooled liquid water, effects of ice nucleating particles (INPs), and efficiency of secondary ice production (SIP), etc. Specifically, we took four main approaches in this project: (1) examining macro- and microphysical properties of ice and mixed-phase clouds based on in-situ and ground-based observations from multiple field campaigns funded by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program, including the Mixed-Phase Arctic Cloud Experiment (M-PACE), Indirect and Semi-Direct Aerosol Campaign (ISDAC), Ice Nucleating Particle Sources at Oliktok Point (INPOP), ARM West Antarctic Radiation Experiment (AWARE), Measurements of Aerosols, Radiation, and Clouds over the Southern Ocean (MARCUS), and Macquarie Island Cloud and Radiation Experiment (MICRE); (2) evaluating the DOE Energy Exascale Earth System Model (E3SM) simulations based on observations, particularly for ice and mixed-phase cloud microphysical properties; (3) examining the impacts of INPs on ice and mixed-phase clouds. Specifically, a series of comparisons were conducted using observations over the Arctic, Southern Ocean, and Antarctica, including comparisons between the lower and higher southern latitudes as well as comparisons between the northern and southern hemispheres. In addition, aerosol indirect effects from distinct sources of dust particles were examined; and (4) investigating the impacts of SIP. Ultimately, these results helped to improve cloud microphysics and aerosol-cloud interaction parameterizations in the E3SM model. Overall, the project provided improved understanding regarding various factors, including thermodynamic, dynamic, and aerosol conditions, on the micro- and macrophysical properties of ice and mixed-phase clouds in the high latitudes. Resulting analysis helped to provide an improved physical basis for refining the current cloud microphysics parameterizations related to ice and mixed-phase clouds in E3SM.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Abnormal Slow Phonon Dynamics Toward Prolonging Excited States Dynamics Enabled by Crystalline‐Assembling Donor–Acceptor Molecules

Phonon dynamics are a critical factor to control the optical properties of excited states in light-emitting materials. Here, we report an extremely slow relaxation of photoexcited lattice vibrations enabled by assembling the donor-acceptor (D–A) molecules [2-(9,9-dimethylacridin-10(9H)-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide], namely AC molecules, into dipolar crystal. By using photoexcitation-modulated Raman spectroscopy, we find that the crystalline-lattice vibrations monitored by Raman-scattering laser beam of 785 nm demonstrate an un-usual slow relaxation in the time scale of seconds after ceasing photoexcitation beam of 343 nm in such dipolar crystal. This presents extremely slow phonon dynamics enabled by crystalline-assembling the D–A molecules into a dipolar crystal. Simultaneously, the photoluminescence (PL) exhibits a prolonged behavior, lasting 10 ms after ceasing photoexcitation in dipolar AC crystal. This phenomenon provides an experimental hypothesis that the slow phonon dynamics function as an important mechanism to unusually prolong excited states dynamics upon crystalline-assembling the D–A molecules into dipolar crystal. Here, this hypothesis can be verified by directly suppressing the phonon dynamics through freezing D–A molecular liquid into dipolar crystalline solid at 77 K to largely prolong the PL to 1 s- after removing photoexcitation. Clearly, crystalline-assembling D–A molecules provide the necessary conditions to enable slow phonon dynamics toward prolonging excited states dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

FY24 Progress Report on Viscosity and Thermal Conductivity Measurements of Nuclear Industry Relevant Chloride Salts: An Experimental and Computational Study

As presented in this report, experimental and computational techniques were performed to assess the viscosity and thermal conductivity of key alkali and actinide chloride mixtures for molten salt reactor developers. These mixtures were pure LiCl, NaCl-KCl, LiCl-NaCl, LiCl-KCl, LiCl-NaCl-KCl, and NaCl-UCl 3 . Experimental measurements of viscosity were performed with a rolling ball viscometer, whereas experimental measurements of thermal conductivity were performed with a variable gap apparatus. Additional benchmarking work was performed using both property measurement systems to prepare for x-ray radiography in stainless-steel crucibles for viscosity and to ensure that calibration methods were accurate for thermal conductivity before assessing the NaCl-UCl 3 system. Validation data for the NaCl-UCl 3 in literature are minimal. Details on the calibration methods, salt measurement processes, and sources of error and uncertainty are discussed in detail for both property measurements. The computational methods described herein involved ab-initio molecular dynamics (AIMD) calculations using CP2K. The calculations were performed for the LiCl-KCl-NaCl and NaCl-UCl 3 systems. These calculations not only provided thermophysical property estimations for comparison to experimental data, but they also allowed for the determination of diffusion coefficients, coordination numbers, and radial distribution functions to provide insight into ion mobility and local coordination environments, which is linked to macroscopic property trends.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Fast and accurate calculation of EXAFS Debye-Waller factors in U⁢O2 using the dynamical matrix method

Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge is the scarcity of experimental methods for validating theoretical predictions of these atomic-scale dynamics. This work presents a workflow that uses experimental extended x-ray absorption fine structure (EXAFS) data collected at high temperatures to validate an interatomic force field for uranium dioxide (UO2), an important model material. The validated force field is then used to drive computationally intensive molecular dynamics (MD) simulations and as input for the much faster dynamical matrix Debye-Waller (DMDW) method. The predicted values of the Debye-Waller factors from the DMDW calculations are in good agreement with those obtained from the MD simulations, with residual pair-specific differences attributable to quantum zero-point motion at low temperatures and lattice anharmonicity at high temperatures. We further show that theoretical EXAFS spectra constructed directly from DMDW-derived Debye-Waller factors reproduce the experimental data (at relatively low temperatures) with accuracy comparable to full MD-EXAFS, providing an additional validation of the choice of the potential. This study establishes a validated, rapid computational pathway for modeling bond dynamics, naturally incorporating quantum nuclear\\\\r\\\\nstatistics absent in classical simulations, which are essential for the mechanistic understanding of complex oxide materials.

58 GEOSCIENCES↗

DOE OSTI2024

Bayesian analysis of (3 +1)⁢D relativistic nuclear dynamics with the RHIC beam energy scan data

This work presents a Bayesian inference study for relativistic heavy-ion collisions in the beam energy scan program at the BNL Relativistic Heavy-Ion Collider. The theoretical model simulates event-by-event (3+1)-dimensional [(3+1)⁢D] collision dynamics using hydrodynamics and hadronic transport theory. We analyze the model's 20-dimensional posterior distributions obtained using three model emulators with different accuracy and demonstrate the essential role of training an accurate model emulator in the Bayesian analysis. Our analysis provides robust constraints on the quark-gluon plasma's transport properties and various aspects of (3+1)⁢D relativistic nuclear dynamics. By running full model simulations with 100 parameter sets sampled from the posterior distribution, we make predictions for p T -differential observables and estimate their systematic theory uncertainty. Here, a sensitivity analysis is performed to elucidate how individual experimental observables respond to different model parameters, providing useful physics insights into the phenomenological model for heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Steady-state properties of multi-orbital systems using quantum Monte Carlo

A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Erpenbeck et al., Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Eidelstein et al., Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.

Chemistry↗

DOE OSTI2024

Predicting thermophysical properties of molten salts in the MgCl 2 -NaCl-KCl-LiCl system with a shell-model potential

Ternary eutectic salts composed of MgCl 2 , NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. Here we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl 2 -NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.

36 MATERIALS SCIENCE↗