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DOE OSTI2020

Materials Data on Li2WO12 by Materials Project

Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one W, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and two O atoms. The O–O bond length is 1.38 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(SeS2)2 by Materials Project

WTe2WSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu4(WO4)5 by Materials Project

Cu4Zn(WO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four CuO6 octahedra, corners with four ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four CuO6 octahedra, corners with four ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the eighth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cu–O bond distances ranging from 1.93–2.49 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Zn–O bond distances ranging from 2.01–2.59 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–O bond distances ranging from 2.02–2.60 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO12 by Materials Project

Na2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.51 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the ninth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, one W, and one O atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12(WO4)7 by Materials Project

Li12(WO4)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are three shorter (1.83 Å) and three longer (2.17 Å) W–O bond lengths. In the second W site, W is bonded in a tetrahedral geometry to four equivalent O atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a see-saw-like geometry to three equivalent Li and one W atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one W atom. In the third O site, O is bonded to three equivalent Li and three equivalent W atoms to form distorted edge-sharing OLi3W3 octahedra.

36 MATERIALS SCIENCE↗
NASA NTRS2013

Radiative Forcing in the ACCMIP Historical and Future Climate Simulations

A primary goal of the Atmospheric Chemistry and Climate Model IntercomparisonProject (ACCMIP) was to characterize the short-lived drivers of preindustrial to 2100climate change in the current generation of climate models. Here we evaluate historicaland 5 future radiative forcing in the 10 ACCMIP models that included aerosols, 8 of whichalso participated in the Coupled Model Intercomparison Project phase 5 (CMIP5).The models generally reproduce present-day climatological total aerosol opticaldepth (AOD) relatively well. components to this total, however, and most appear to underestimate AOD over East10 Asia. The models generally capture 1980-2000 AOD trends fairly well, though theyunderpredict AOD increases over the YellowEastern Sea. They appear to strongly underestimate absorbing AOD, especially in East Asia, South and Southeast Asia, SouthAmerica and Southern Hemisphere Africa.We examined both the conventional direct radiative forcing at the tropopause (RF) and the forcing including rapid adjustments (adjusted forcing AF, including direct andindirect effects). The models calculated all aerosol all-sky 1850 to 2000 global meanannual average RF ranges from 0.06 to 0.49 W m(sup -2), with a mean of 0.26 W m(sup -2) and a median of 0.27 W m(sup -2. Adjusting for missing aerosol components in some modelsbrings the range to 0.12 to 0.62W m(sup -2), with a mean of 0.39W m(sup -2). Screen20ing the models based on their ability to capture spatial patterns and magnitudes ofAOD and AOD trends yields a quality-controlled mean of 0.42W m(sup -2) and range of0.33 to 0.50 W m(sup -2) (accounting for missing components). The CMIP5 subset of ACCMIPmodels spans 0.06 to 0.49W m(sup -2), suggesting some CMIP5 simulations likelyhave too little aerosol RF. A substantial, but not well quantified, contribution to histori25cal aerosol RF may come from climate feedbacks (35 to 58). The mean aerosol AF during this period is 1.12W m(sup -2) (median value 1.16W m(sup -2), range 0.72 to1.44W m(sup -2), indicating that adjustments to aerosols, which include cloud, water vaporand temperature, lead to stronger forcing than the aerosol direct RF.

Climate Models↗
DOE OSTI2023

Organic electroluminescent materials and devices

A compound of Formula X wherein ring A is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; ring B is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; and at least one of ring A or ring B is present, and the hash line represents ring A fused to ring N—W 1 —W 3 and ring B fused to ring N—W 4 —W 6 ; W 1 , W 2 , W 3 , W 4 , W 5 , and W 6 are independently selected from CR 1 or N; Z is selected from CR Z or N; and Y is selected from a group consisting of C(R 2 ) 2 , B(R 2 ) 2 , Al(R 2 ) 2 , Si(R 2 ) 2 , and Ge(R 2 ) 2 . An optoelectronic device selected from the group consisting of a photovoltaic device, a photodetector device, a photosensitive device, and an OLED, the optoelectronic device including an organic layer that comprises a compound of Formula X. A consumer product that includes the optoelectronic device.

Thompson, Mark E.↗
DOE OSTI2023

Organic electroluminescent materials and devices

A compound of Formula X wherein ring A is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; ring B is absent, or present and selected from a 5-membered or 6-membered, carbocyclic or heterocyclic ring, which is optionally substituted; and at least one of ring A or ring B is present, and the hash line represents ring A fused to ring N—W 1 —W 2 and ring B fused to ring N—W 3 —W 4 ; W 1 , W 2 , W 3 , W 4 , W 5 , and W 6 are independently selected from CR 1 or N; Z is selected from CR Z or N; and Y is selected from a group consisting of C(R 2 ) 2 , B(R 2 ) 2 , Al(R 2 ) 2 , Si(R 2 ) 2 , and Ge(R 2 ) 2 . An optoelectronic device selected from the group consisting of a photovoltaic device, a photodetector device, a photosensitive device, and an OLED, the optoelectronic device including an organic layer that comprises a compound of Formula X. A consumer product that includes the optoelectronic device.

Thompson, Mark E.↗
DOE OSTI2025

DESI 2024: Constraints on physics-focused aspects of dark energy using DESI DR1 BAO data

Baryon acoustic oscillation data from the first year of the Dark Energy Spectroscopic Instrument (DESI) provide near percent-level precision of cosmic distances in seven bins over the redshift range z=0.1–4.2. Here, this paper is the follow-up to the original DESI BAO cosmology paper [A. G. Adame et al. (DESI Collaboration), arXiv:2404.03002], which considered the conventional w 0 w a cold dark matter (CDM) model. We use the novel DESI data, together with other cosmic probes, to constrain the background expansion history using some well-motivated physical classes of dark energy. In particular, we explore three physics-focused behaviors of dark energy from the equation of state and energy density perspectives: the thawing class (matching many simple quintessence potentials), emergent class (where dark energy comes into being recently, as in phase transition models), and mirage class [where phenomenologically the distance to cosmic microwave background (CMB) last scattering is close to that from a cosmological constant Λ despite dark energy dynamics]. All three classes fit the data at least as well as Λ ⁢CDM, and indeed can improve on it by Δ⁢χ 2 ≈ –5 to –17 for the combination of DESI BAO with CMB and supernova data while having one more parameter. The mirage class does essentially as well as w 0 ⁢w a CDM and exhibits moderate to strong Bayesian evidence preference with respect to Λ⁢ CDM. These classes of dynamical behaviors highlight worthwhile avenues for further exploration into the nature of dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Aerosol Direct Radiative Effects at the ARM SGP and TWP Sites: Clear Skies

The clear-sky aerosol direct radiative effect (DRE) was estimated at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) and Tropical Western Pacific (TWP) sites. The NASA Langley Fu-Liou radiation model was used with observed inputs including aerosol vertical extinction profile from the Raman lidar; spectral aerosol optical depth (AOD), single-scattering albedo and asymmetry factor from Aerosol Robotic Network; temperature and water vapor profiles from radiosondes; and surface shortwave (SW) spectral albedo from radiometers. A radiative closure experiment was conducted for clear-sky conditions. The mean differences of modeled and observed surface downwelling SW total fluxes were 1 W m-2 at SGP and 2 W m -2 at TWP, which are within observational uncertainty. At SGP, the estimated annual mean clear-sky aerosol DRE is -3.00 W m -2 at the top of atmosphere (TOA) and -6.85 W m -2 at the surface. The strongest aerosol DRE of -4.81 (-10.77) W m -2 at the TOA (surface) are in the summer when AODs are largest. The weakest aerosol DRE of -.28 (-2.77) W m -2 at the TOA (surface) are in November–January when AODs and single-scattering albedos are lowest. At TWP, the annual mean clear-sky DRE is -2.82 W m-2 at the TOA and -10.34 W m -2 at the surface. The strongest aerosol DRE of -5.95 (-22.20) W m -2 at the TOA (surface) are in November (October) due to the biomass burning season’s peak. The weakest aerosol DRE of -0.96 (-4.16) W m -2 at the TOA (surface) are in March (April) when AODs are smallest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Informational approach to cosmological parameter estimation

Here, we introduce a new approach for cosmological parameter estimation based on the information-theoretical Jensen-Shannon divergence ($\mathscr{D}$ JS ), calculating it for models in the restricted parameter space {H 0 , w 0 , w a }, where H 0 is the value of the Hubble constant today, and w 0 and w a are dark energy parameters, with the other parameters held fixed at their best-fit values from the Planck 2018 data. As an application, we investigate the H 0 tension between the Planck temperature power spectrum data (TT) and the local astronomical data by comparing the ΛCDM model with the wCDM and the w 0 w a CDM dynamic dark energy models. We find agreement with other works using the standard Bayesian inference for parameter estimation; in addition, we show that while the $\mathscr{D}$ JS is equally minimized for both values of H 0 along the (w 0 , w a ) plane, the lines of degeneracy are different for each value of H 0 . This allows for distinguishing between the two, once the value of either w 0 or w a is known.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Impact of LHC vector boson production in heavy ion collisions on strange PDFs

Abstract The extraction of the strange quark parton distribution function (PDF) poses a long-standing puzzle. Measurements from neutrino-nucleus deep inelastic scattering (DIS) experiments suggest the strange quark is suppressed compared to the light sea quarks, while recent studies of $$W^\pm /Z$$ W ± / Z boson production at the LHC imply a larger strange component at small x values. As the parton flavor determination in the proton depends on nuclear corrections, e.g. from heavy-target DIS, LHC heavy ion measurements can provide a distinct perspective to help clarify this situation. In this investigation we extend the nCTEQ15 nPDFs to study the impact of the LHC proton-lead $$W^\pm /Z$$ W ± / Z production data on both the flavor differentiation and nuclear corrections. This complementary data set provides new insights on both the LHC $$W^\pm /Z$$ W ± / Z proton analyses and the neutrino-nucleus DIS data. We identify these new nPDFs as nCTEQ15WZ . Our calculations are performed using a new implementation of the nCTEQ code ( nCTEQ++ ) based on C++ which enables us to easily interface to external programs such as HOPPET, APPLgrid and MCFM. Our results indicate that, as suggested by the proton data, the small x nuclear strange sea appears larger than previously expected, even when the normalization of the $$W^{\pm }/Z$$ W ± / Z data is accommodated in the fit. Extending the nCTEQ15 analysis to include LHC $$W^\pm /Z$$ W ± / Z data represents an important step as we advance toward the next generation of nPDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Global Impacts of Gas-Phase Chemistry-Aerosol Interactions on Direct Radiative Forcing by Anthropogenic Aerosols and Ozone

We present here a first global modeling study on the influence of gas-phase chemistry/aerosol interactions on estimates of anthropogenic forcing by tropospheric O3 and aerosols. Concentrations of gas-phase species and sulfate, nitrate, ammonium, black carbon, primary organic carbon, secondary organic carbon, sea salt, and mineral dust aerosols in the preindustrial, present-day, and year 2100 (IPCC SRES A2) atmospheres are simulated online in the Goddard Institute for Space Studies general circulation model II' (GISS GCM II'). With fully coupled chemistry and aerosols, the preindustrial, presentday, and year 2100 global burdens of tropospheric ozone are predicted to be 190, 319, and 519 Tg, respectively. The burdens of sulfate, nitrate, black carbon, and organic carbon are predicted respectively to be 0.32. 0.18, 0.01, 0.33 Tg in preindustrial time, 1.40, 0.48, 0.23, 1.60 Tg in presentday, and 1.37, 1.97, 0.54, 3.31 Tg in year 2100. Anthropogenic O3 is predicted to have a globally and annually averaged present-day forcing of +0.22 W m(sup -2) and year 2100 forcing of +0.57 W m(sup -2) at the top of the atmosphere (TOA). Net anthropogenic TOA forcing by internally mixed sulfate, nitrate, organic carbon, and black carbon aerosols is estimated to be virtually zero in the present-day and +0.34 W m(sup -2) in year 2100, whereas it is predicted to be -0.39 W m(sup -2) in present-day and -0.61 W m(sup -2) in year 2100 if the aerosols are externally mixed. Heterogeneous reactions are shown to be important in affecting anthropogenic forcing. When reactions of N2O5, NO3, NO2, and HO2 on aerosols are accounted for, TOA anthropogenic O3 forcing is less by 20-45% in present-day and by 20-32% in year 2100 at mid to high latitudes in the Northern Hemisphere, as compared with values predicted in the absence of heterogeneous gas aerosol reactions. Mineral dust uptake of HNO3 and O3 is shown to have practically no influence on anthropogenic O3 forcing. Heterogeneous reactions of N2Os, NO3, NO2, and HO2 are predicted to have noticeable impacts on anthropogenic aerosol forcing over industrialized areas, leading to 0-2 W m(sup -2) more anthropogenic aerosol cooling in present-day and 2-8 W m(sup -2) more cooling in year 2100 in these areas as compared with forcings calculated in the absence of heterogeneous reactions. Sea salt uptake of SO2 reduces the magnitude of TOA aerosol cooling by 0.5-1 W m(sup -2) over the oceans around 60 N in the present-day and year 2100 scenarios. Near dust sources, mineral dust uptake of SO2 and HNO3 leads to less anthropogenic aerosol cooling by 0.5-1 W m(sup -2) in the present day and 1-2 W m(sup -2) in year 2100.

Liao, Hong↗
NASA NTRS2022

22” ADP Fan Rig Liners Design Report

A liner design study was conducted as part of a cooperative effort between five (5) government/industry teams that together seek to demonstrate the technology for designing and manufacturing acoustic liners that are twenty five percent (25%) more efficient than 1992 technology liners. The study emphasized teaming collaboration. The improved liners were designed by Pratt & Whitney and Boeing Airplane Company and built by Rohr Inc, and will be tested in the NASA/P& W 22-inch ADP fan rig at NASA Lewis Research Center's 9' x 15' wind tunnel. Design guidelines and decisions were made collectively during monthly design review telecons and at the formal final design review. The tools that were used to design the new improved liners were not new, but the process that was developed as part of this study that led into the evaluation and selection of the final and best liner designs is new. Until now, the liner design process as practiced by different industry teams varied greatly. Some procedures were based on empirical liner attenuation databases which could not adequately account for engine-to-engine hardwall fan noise spectral differences, while others were entirely theoretical. And regardless of which method one chose, the major difficulty was still the lack of understanding and knowledge of the actual hardwall fan source noise modal structure and farfield SPL spectra. The NASA-led effort to attempt actual measurements of the fan source noise modal structure by means of the rotating microphone array is expected to contribute significantly to the understanding of the nature of the fan tone noise modes, but the application to broadband noise is still a long way off. The new design process included consideration of the measured fan tone modes, but for the majority of the spectra a separate, systematic process was used. It is a common practice in the engine/nacelle industry that acoustic liners for new products are designed before actual measured hardwall engine far-field noise spectra are available. Target noise spectra are normally derived from existing engine noise databases with some adjustments to absolute SPLs and frequencies. This practice has been acceptable as long as the new engine was a derivative of the base engine. However, in the case of the ADP, the transition from a current engine base is too - great, and the adjustments could not adequately account for the quantum changes in SPL spectral differences. Examples were the 1992 single degree of freedom (SDOF) inlet and aft liners (designed by P&W) that would be used as the baseline liners against which the new improved liners' efficien¬cies would -be measured. As will be shown, these baseline liners have been found to be deeper than the desire optimum depths. The new liner design process begins with the selection of the target hard wall fan noise spectra. These spectra were obtained by scaling up (5.91 scale factor) the measured hardwall fan spectral data from the 22” ADP fan rig. Next, the modal energy contents for each 1/3-octave band center frequency of these hardwall fan noise spectra are estimated. (Within each 1/3-octave band center frequency, the model energy distribution approximation is for both tone and broadband noise). For the inlet noise, P&W uses a derivative of the NASA Lewis (Ed Rice's) method of classifying; and grouping propagating modes by their cutoff ratios. The next step is to assign energy level to each group of modes having the same cutoff ratio. In Ed Rice's model, the modes were grouped according to ten (10) cutoff ratio intervals with center values located at 1.026, 1.085, 1.155, 1.24, 1.35, 1.49, 1.69, 2.0, and 4.47 (with equal number of modes in each interval). The modes were assumed to have equal energy. P&W’s model expands the cutoff ratio-mode grouping into two hundred (200) smaller cutoff ratio intervals with center values located f1".'m 1.003 to 11.5 in 199 increasing incremental intervals. Next, P&W's model uses a "2-parameter" normal distribution as a template to assign energy levels to these 200 pre-determined cutoff ratio values (for each 1/3-octave band center frequency). In the past, P&W had conducted an extensive study to determine what "2-parameter" values are appropriate for fullscale inlet liners, and had developed a set of twenty-four (24) "2-pararneter" values (i.e. one for each 1/3-octave frequency band) that when used in Ed Rice's Inlet Attenuation Prediction Method produced predicted liner attenuations that closely matched measured liner attenuations from several P&W's engines. In the absence of actual measured tone and broadband modal data from the 22" ADP rig, the process will use P&W's proprietary set of "2-parameter" values for this liner design study. For the aft noise, Boeing uses a modal energy approximation that the "transport energy" of each propagating mode is equal. This approximation is almost the same as the equal energy per mode approximation, except for modes that are near cutoff. Boeing's model forces these modes to have lower energy levels. Both P&W and Boeing agreed that the "transport energy" approximation should work well for the ADP aft fan noise which appears to be dominated by broadband noise. The design process then proceeds to calculate the optimum liner impedances for each frequency in both the inlet and the aft. These optimum impedances represent the target impedances that the designed liners should have. Liners with impedances matching the optimum impedances at all frequencies are "ideal" liners. These ideal liners are theoretically the best liners. Unfortunately, it has been showed that it is impossible to design and build such ideal liners. The next best liners are ones that have impedances matching the optimum impedances over some frequency range (not all frequencies as for the ideal). This is accomplished by the use of "frequency weightings". Several of P&W's and Boeing's existing computer decks were used for optimizing and matching the designed liner impedances to the target optimum values (with the various frequency weightings specified). The optimization produces liner candidates with predicted liner impedances and descriptions of their physical liner characteristics. These candidate liner impedances are then used to predict their spectral attenuation characteristics which are then used together with the target hardwall fan noise spectra to determine the resulting treated noise spectra and PNLT values. Further optimization around the selected candidate designs yield final designs that are best in PNLT attenuations. Use of the optimization decks allowed a large number of liner candidates to be screened in a relatively short period of time. This design process is systematic and is efficient. The new inlet SDOF liner design obtained from the improved process was predicted to be 34% more effective (per unit area) than the 1992 baseline inlet liner. This inlet liner design is a 112 rayl wovenwiremesh facesheet over a 0.312-inch deep honeycomb core. The new aft SDOF liner design was predicted to be 52% more efficient than the aft baseline liner. The new aft SDOF liner is "segmented" with a shallower liner on the core cowl (inner duct wall) and a deeper liner on the fan cowl (outer duct wall). The shallower liner is a 70.6 rayl woven-wiremesh facesheet over a 0.141-inch deep honeycomb core. The deeper liner is a 68 rayl woven-wiremesh facesheet over a 0.309-inch deep honeycomb core. All liner dimensions are for the 22-inch model-scale ADP fan rig liners. The selected advanced liners are "segmented" double-layer (DDOF) liners for the inlet and aft locations. Also, for the inlet, a bulk liner with ceramic foam for wider broadband noise absorption was also selected. Triple-layer liner designs were not considered since the model scaled liners ( 1/5. 91) were dimensionally too small to be built correctly, and irrin earlier concept study, Boeing found a triple-layer to have only very small benefits over a double-layer. The inlet DDOF liner was predicted to be 83% more effective than the baseline. The inlet DDOF design is a 78 rayl facesheet over a 0.080 top cavity depth, a 68 rayl septum and a 0.227-inch bottom cavity depth. The inlet bulk liner is a 60 rayl facesheet over a 0.33-inch deep honeycomb filled with high temperature (HTP) ceramic foam with a density of 4.8 lb/cu.ft and a flow resistivity of 167 rayl/cm. The inlet bulk liner was predicted to be 83% more effective than the baseline liner. The aft DDOF liners are segmented with a shallower liner on the core cowl and a deeper liner on the fan cowl. The shallow DDOF liner is a 49.8 rayl facesheet over a 0.093-inch top cavity depth, a septum of 88.2 rayls over a 0.181-inch bottom cavity depth. The deep DDOF liner is a 12.9 rayl facesheet over a 0.140-inch top cavity depth, a septum of 53.1 ray ls over a 0.258-inch botom cavity depth. The segmented aft DDOF liners were predicted to be 86% more efficient than the baseline liner.

turbofan acoustic treatment↗
DOE OSTI2021

Modeling of ExB effects on tungsten re-deposition and transport in the DIII-D divertor

Mixed-material DIVIMP-WallDYN modelling, now incorporating ExB drifts, is presented that simultaneously reproduces tungsten (W) erosion and deposition patterns observed during the DIII-D Metal Rings Campaign, in which a toroidally symmetric set of W-coated tiles were installed in the carbon (C) DIII-D divertor. Since most reactor plasma facing component (PFC) designs call for mixed-material environments, including ITER’s W/Be enviroment, the divertor targets will quickly evolve into reconstitued surfaces of multiple elements. This work identifies controlling physics that affects material migration patterns in the divertor, which impact PFC lifetimes and impurity leakage from the divertor to the core. These simulations indicate that radial and poloidal ExB transport dominates over parallel force balance for high-Z impurities such as W in the divertor region of DIII-D. It is demonstrated that ExB drifts are required to reproduce the experimental observation of non-local W and C co-accumulation in a band ~7-9 cm outboard of the outer-strike-point (OSP) W source, for attached Lmode conditions in the unfavorable ion grad-B drift direction. In addition, W gross erosion is localized to the region outboard of the OSP, as the formation of C co-deposits suppresses W erosion at the strike point. Time-dependent simulations with scaled ExB impurity drifts (60% of the OEDGE-calculated drift velocity) and W re-erosion quantitatively reproduce these features, including depth-resolved W/C ratios, within a factor of 2 over ~115 seconds of accumulated plasma exposure. The location of co-deposition regions is shown to be well represented by an analytic leakage model, driven largely by poloidal ExB drifts. Qualitative agreement is also found between campaign-integrated W deposition measurements and simulations for the favorable ion grad-B drift direction, the standard mode of operation for most tokamaks. Furthermore, these results imply that a longterm inward radial migration of material from the outer divertor through the private flux region may occur in future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on Co(BW)3 by Materials Project

W3CoB3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.49 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.32–2.52 Å. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six W+2.33+, two equivalent Co2+, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si4W3 by Materials Project

U2W3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded to seven Si4- atoms to form USi7 pentagonal bipyramids that share corners with four equivalent WSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent WSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of U–Si bond distances ranging from 2.81–2.97 Å. There are two inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with three equivalent WSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent WSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of W–Si bond distances ranging from 2.54–2.64 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form WSi6 octahedra that share corners with four equivalent WSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent WSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Si bond distances ranging from 2.64–2.69 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five W+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four W+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(WO2)2 by Materials Project

Al(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six WO6 octahedra. There are four shorter (2.24 Å) and two longer (2.34 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.19 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is one shorter (1.79 Å) and three longer (1.80 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent W+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗