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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Shipping regulations lead to large reduction in cloud perturbations

Global shipping accounts for 13% of global emissions of SO2, which, once oxidized to sulfate aerosol, acts to cool the planet both directly by scattering sunlight and indirectly by increasing the albedo of clouds. This cooling due to sulfate aerosol offsets some of the warming effect of greenhouse gasses and is the largest uncertainty in determining the change in the Earth’s radiative balance by human activity. Ship tracks—the visible manifestation of the indirect of effect of ship emissions on clouds as quasi-linear features—have long provided an opportunity to quantify these effects. However, they have been arduous to catalog and typically studied only in particular regions for short periods of time. Using a machine-learning algorithm to automate their detection we catalog more than 1 million ship tracks to provide a global climatology. We use this to investigate the effect of stringent fuel regulations introduced by the International Maritime Organization in 2020 on their global prevalence since then, while accounting for the disruption in global commerce caused by COVID-19. We find a marked, but clearly nonlinear, decline in ship tracks globally: An 80% reduction in SO x emissions causes only a 25% reduction in the number of tracks detected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Toward Verifying Fossil Fuel CO2 Emissions with the CMAQ Model: Motivation, Model Description and Initial Simulation

Motivated by the urgent need for emission verification of CO2 and other greenhouse gases, we have developed regional CO2 simulation with CMAQ over the contiguous U.S. Model sensitivity experiments have been performed using three different sets of inputs for net ecosystem exchange (NEE) and two fossil fuel emission inventories, to understand the roles of fossil fuel emissions, atmosphere-biosphere exchange and transport in regulating the spatial and diurnal variability of CO2 near the surface, and to characterize the well-known ‘signal-to-noise’ problem, i.e. the interference from the biosphere on the interpretation of atmospheric CO2 observations. It is found that differences in the meteorological conditions for different urban areas strongly contribute to the contrast in concentrations. The uncertainty of NEE, as measured by the difference among the three different NEE inputs, has notable impact on regional distribution of CO2 simulated by CMAQ. Larger NEE uncertainty and impact are found over eastern U.S. urban areas than along the western coast. A comparison with tower CO2 measurements at Boulder Atmospheric Observatory (BAO) shows that the CMAQ model using hourly varied and high-resolution CO2 emission from the Vulcan inventory and CarbonTracker optimized NEE reasonably reproduce the observed diurnal profile, whereas switching to different NEE inputs significantly degrades the model performance. Spatial distribution of CO2 is found to correlate with NOx, SO2 and CO, due to their similarity in emission sources and transport processes. These initial results from CMAQ demonstrate the power of a state-of-the art CTM in helping interpret CO2 observations and verify fossil fuel emissions. The ability to simulate CO2 in CMAQ will also facilitate investigations of the utility of traditionally regulated pollutants and other species as tracers to CO2 source attribution.

CMAQ↗
DOE OSTI2025

A model for selecting the best sustainable airport technology alternatives

Air transport is a continually expanding industry, a fact that has become even more evident with the recovery of the aviation industry post-COVID-19. This expansion amplified energy consumption at airports, which was already significantly high. Airport decision-makers are increasingly focusing on improving sustainability and addressing social, economic, and environmental criteria across airports worldwide. In this article, we propose a decision-making model for identifying a sustainable airport technology solution that minimizes the energy consumption of airport lighting while considering economic, emission, and life-cycle criteria. The proposed model combines data envelopment analysis and multi-criteria decision making techniques. We applied the model to the Dallas/Fort Worth International Airport (DFW) as a case study, considering eight lighting technology solutions, each with five luminous flux alternatives. Our model identified the best lighting technology solution for DFW outdoor and indoor environments based on the following criteria: luminous flux, capital costs, life-cycle costs, energy consumption, and emissions (CO2e, NOx, SO2, and PM2.5). The designed model is customizable to any airport and is applicable to a wide range of airport lighting technologies. In our analysis, Light-Emitting Diode lighting emerged as the most sustainable technology option. It ranked first in most cases due to its balance of high efficacy, long lifespan, low life-cycle cost, low capital cost, and lower emissions across all pollutants.

Tchivwila, Moise B↗
DOE OSTI2020

Materials Data on CS3NO2F3 by Materials Project

N2(CF3)2(S)4(SO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, sixteen fluoroform molecules, thirty-two hydrogen sulfide molecules, and sixteen sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6As9Se4S10(O4F13)5 by Materials Project

Bi6As9S8O16F65(Se)4(SO2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two sulfur dioxide molecules; one tetraselenetane molecule; and one Bi6As9S8O16F65 ribbon oriented in the (1, 0, 0) direction. In the Bi6As9S8O16F65 ribbon, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to two O and seven F atoms. There are one shorter (2.73 Å) and one longer (2.81 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.18–2.81 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.78 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.73 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.71 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.75 Å. There are five inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the fourth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the fifth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.79 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Bi and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. There are thirty-three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the seventeenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-fourth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one As atom. In the twenty-sixth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one As atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one As atom. In the thirtieth F site, F is bonded in a single-bond geometry to one As atom. In the thirty-first F site, F is bonded in a linear geometry to two Bi atoms. In the thirty-second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the thirty-third F site, F is bonded in a linear geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3As2S(OF6)2 by Materials Project

(Te)3AsTeF6AsTe2F6(AsF6)2(SO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, six tellurium molecules, four AsF6 clusters, two AsTe2F6 clusters, and two AsTeF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTe2F6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. There are two inequivalent Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.84 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTeF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te+2.67+ is bonded in a distorted single-bond geometry to one F1- atom. The Te–F bond length is 2.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C2S3N2(OF)6 by Materials Project

(NH)2(CF3)2(SO2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight fluoroform molecules, and twelve sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ErH10C6S6N3O17F18 by Materials Project

(ErH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four ErH10S3O11 clusters. In each ErH10S3O11 cluster, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.43 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S2N(O2F3)2 by Materials Project

N2(CF3)4(SO2)4 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four ammonia molecules, eight fluoroform molecules, and eight sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on H14C5SN3ClO2 by Materials Project

(C5H14N3)2(SO2)2Cl2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight schembl668226 molecules, and eight sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on TbH10C6S6N3O17F18 by Materials Project

(TbH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four TbH10S3O11 clusters. In each TbH10S3O11 cluster, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgC4S4N2(O4F3)4 by Materials Project

MgO8N2(CF3)4(SO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; eight fluoroform molecules; eight sulfur dioxide molecules; and two MgO8 ribbons oriented in the (1, 0, 0) direction. In each MgO8 ribbon, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SmH10C6S6N3O17F18 by Materials Project

(SmH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four SmH10S3O11 clusters. In each SmH10S3O11 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.47 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Co-variability of S 6+ , S 4+ , and S 2- in apatite as a function of oxidation state: Implications for a new oxybarometer

In this study, we use micro-X-ray absorption near-edge structures (μ-XANES) spectroscopy at the S K-edge to investigate the oxidation state of S in natural magmatic-hydrothermal apatite (Durango, Mexico, and Mina Carmen, Chile) and experimental apatites crystallized from volatile-saturated lamproitic melts at 1000 °C and 300 MPa over a broad range of oxygen fugacities [( Embedded Image , FMQ+1.2, FMQ+3; FMQ = fayalite-magnetite-quartz solid buffer]. The data are used to test the hypothesis that S oxidation states other than S6+ may substitute into the apatite structure. Peak energies corresponding to sulfate S6+ (~2482 eV), sulfite S4+ (~2478 eV), and sulfide S2- (~2470 eV) were observed in apatite, and the integrated areas of the different sulfur peaks correspond to changes in Embedded Image and bulk S content. Here, multiple tests confirmed that the S oxidation state in apatite remains constant when exposed to the synchrotron beam, at least for up to 1 h exposure (i.e., no irradiation damages). To our knowledge, this observation makes apatite the first mineral to incorporate reduced (S2-), intermediate (S4+), and oxidized (S6+) S in variable proportions as a function of the prevailing Embedded Image of the system. Apatites crystallized under oxidizing conditions (FMQ+1.2 and FMQ+3), where the S6+/STotal peak area ratio in the coexisting glass (i.e., quenched melt) is ~1, are dominated by S6+ with a small contribution of S4+, whereas apatites crystallizing at reduced conditions (FMQ) contain predominantly S2-, lesser amounts of S6+, and possibly traces of S4+. A sulfur oxidation state vs. S concentration analytical line transect across hydrothermally altered apatite from the Mina Carmen iron oxide-apatite (IOA) deposit (Chile) demonstrates that apatite can become enriched in S4+ relative to S6+, indicating metasomatic overprinting via a SO2-bearing fluid or vapor phase. This XANES study demonstrates that as the Embedded Image increases from FQM to FMQ+1.2 to FMQ+3 the oxidation state of S in igneous apatite changes from S2- dominant to S6+ > S4+ to S6+ >> S4+. Furthermore, these results suggest that spectroscopic studies of igneous apatite have potential to trace the oxidation state of S in magmas. The presence of three S oxidations states in apatite may in part explain the non-Henrian partitioning of S between apatite and melt. Our study reveals the potential to use the S signature of apatite to elucidate both oxygen and sulfur fugacity in magmatic and hydrothermal systems.

58 GEOSCIENCES↗
DOE OSTI2012

Title V Semi-Annual Emissions Report for Permit P100R1, July 1, 2011 - December 31, 2011

Reports of actual emissions from permitted sources in Section 2.0 shall be submitted on a 6 month basis. Reports shall not include emissions from insignificant activities. Emission estimates of criteria pollutants NOx, CO, SO2, PM and VOCs shall not include fugitive emissions. Emission estimates of HAPs shall include fugitive emissions. The reports shall include a comparison of actual emissions that occurred during the reporting period with the facility-wide allowable emission limits specified in Section 2.11 of this permit. The report required by Condition 4.1 shall be submitted within 90 days from the end of the reporting period. The semiannual report required by Condition 4.2 shall be submitted within 45 days from the end of the reporting period. The reporting periods are January 1 st to June 30 th and July 1 st to December 31 st . This condition is pursuant to 20.2.70.302.E.1 NMAC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Oxy-Combustion Boiler Material Development

Under U.S. Department of Energy Cooperative Agreement No. DE-NT0005262 Foster Wheeler North America Corp conducted a laboratory test program to determine the effect of oxy-combustion on boiler tube corrosion. In this program, CFD modeling was used to predict the gas compositions that will exist throughout and along the walls of air-fired and oxy-fired boilers operating with low to high sulfur coals. Test coupons of boiler tube materials were coated with deposits representative of those coals and exposed to the CFD predicted flue gases for up to 1000 hours. The tests were conducted in electric tube furnaces using oxy-combustion and air-fired flue gases synthesized from pressurized cylinders. Following exposure, the test coupons were evaluated to determine the total metal wastage experienced under air and oxy-combustions conditions and materials recommendations were made. Similar to air-fired operation, oxy-combustion corrosion rates were found to vary with the boiler material, test temperature, deposit composition, and gas composition. Despite this, comparison of air-fired and oxy-fired corrosion rates showed that oxy-firing rates were, for the most part, similar to, if not lower than those of air-firing; this finding applied to the seven furnace waterwall materials (wrought and weld overlay) and the ten superheater/reheater materials (wrought and weld overlay) that were tested. The results of the laboratory oxy-combustion tests, which are based on a maximum bulk flue gas SO2 level of 3200 ppmv (wet) / 4050 ppmv (dry), suggest that, from a corrosion standpoint, the materials used in conventional subcritical and supercritical, air-fired boilers should also be suitable for oxy-combustion retrofits. Although the laboratory test results are encouraging, they are only the first step of a material evaluation process and it is recommended that follow-on corrosion tests be conducted in coal-fired boilers operating under oxy-combustion to provide longer term (one to two year) data. The test program details and data are presented herein.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A NMR-Based Carbon-Type Analysis of Diesel Fuel Blends From Various Sources

In collaboration with participants of the Coordinating Research Council (CRC) Advanced Vehicle/Fuels/Lubricants (AVFL) Committee, and project AVFL-19, the characteristics of fuels from advanced and renewable sources were compared to commercial diesel fuels. The main objective of this study was to highlight similarities and differences among the fuel types, i.e. ULSD, renewables, and alternative fuels, and among fuels within the different fuel types. This report summarizes the carbon-type analysis from 1H and 13C{1H} nuclear magnetic resonance spectroscopy (NMR) of 14 diesel fuel samples. The diesel fuel samples come from diverse sources and include four commercial ultra-low sulfur diesel fuels (ULSD), one gas-to-liquid diesel fuel (GTL), six renewable diesel fuels (RD), two shale oil-derived diesel fuels, and one oil sands-derived diesel fuel. Overall, the fuels examined fall into two groups. The two shale oil-derived samples and the oil-sand-derived sample closely resemble the four commercial ultra-low sulfur diesels, with SO1 and SO2 most closely matched with ULSD1, ULSD2, and ULSD4, and OS1 most closely matched with ULSD3. As might be expected, the renewable diesel fuels, with the exception of RD3, do not resemble the ULSD fuels because of their very low aromatic content, but more closely resemble the gas-to-liquid sample (GTL) in this respect. RD3 is significantly different from the other renewable diesel fuels in that the aromatic content more closely resembles the ULSD fuels. Fused-ring aromatics are readily observable in the ULSD, SO, and OS samples, as well as RD3, and are noticeably absent in the remaining RD and GTL fuels. Finally, ULSD3 differs from the other ULSD fuels by having a significantly lower aromatic carbon content and higher cycloparaffinic carbon content. In addition to providing important comparative compositional information regarding the various diesel fuels, this report also provides important information about the capabilities of NMR spectroscopy for the detailed characterization and comparison of fuels and fuel blends.

09 BIOMASS FUELS↗
DOE OSTI2013

Hybrid Membrane/Absorption Process for Post-combustion CO2 Capture

This report summarizes scientific/technical progress made for bench-scale membrane contactor technology for post-combustion CO2 capture from DOE Contract No. DE-FE-0004787. Budget Period 1 (BP1) membrane absorber, Budget Period 2 (BP2) membrane desorber and Budget Period 3 (BP3) integrated system and field testing studies have been completed successfully and met or exceeded the technical targets (≥ 90% CO2 removal and CO2 purity of 97% in one membrane stage). Significant breakthroughs are summarized below: BP1 research: The feasibility of utilizing the poly (ether ether ketone), PEEK, based hollow fiber contractor (HFC) in combination with chemical solvents to separate and capture at least 90% of the CO2 from simulated flue gases has been successfully established. Excellent progress has been made as we have achieved the BP1 goal: ≥ 1,000 membrane intrinsic CO2 permeance, ≥ 90% CO2 removal in one stage, ≤ 2 psi gas side pressure drop, and ≥ 1 (sec)-1 mass transfer coefficient. Initial test results also show that the CO2 capture performance, using activated Methyl Diethanol Amine (aMDEA) solvent, was not affected by flue gas contaminants O2 (~3%), NO2 (66 ppmv), and SO2 (145 ppmv). BP2 research: The feasibility of utilizing the PEEK HFC for CO2-loaded solvent regeneration has been successfully established High CO2 stripping flux, one order of magnitude higher than CO2 absorption flux, have been achieved. Refined economic evaluation based on BP1 membrane absorber and BP2 membrane desorber laboratory test data indicate that the CO2 capture costs are 36% lower than DOE’s benchmark amine absorption technology. BP3 research: A bench-scale system utilizing a membrane absorber and desorber was integrated into a continuous CO2 capture process using contactors containing 10 to 20 ft2 of membrane area. The integrated process operation was stable through a 100-hour laboratory test, utilizing a simulated flue gas stream. Greater than 90% CO2 capture combined with 97% CO2 product purity was achieved throughout the test. Membrane contactor modules have been scaled from bench scale 2-inch diameter by 12-inch long (20 ft2 membrane surface area) modules to 4-inch diameter by 60-inch long pilot scale modules (165 ft2 membrane surface area). Pilot scale modules were tested in an integrated absorption/regeneration system for CO2 capture field tests at a coal-fired power plant (Midwest Generation’s Will County Station located in Romeoville, IL). Absorption and regeneration contactors were constructed utilizing high performance super-hydrophobic, nano-porous PEEK membranes with CO2 gas permeance of 2,000 GPU and a 1,000 GPU, respectively. Field tests using aMDEA solvent achieved greater than 90% CO2 removal in a single stage. The absorption mass transfer coefficient was 1.2 (sec)-1, exceeding the initial target of 1.0 (sec)-1. This mass transfer coefficient is over one order of magnitude greater than that of conventional gas/liquid contacting equipment. The economic evaluation based on field tests data indicates that the CO2 capture cost associated with membrane contactor technology is $54.69 (Yr 2011$)/tonne of CO2 captured when using aMDEA as a solvent. It is projected that the DOE’s 2025 cost goal of $40 (Yr 2011$)/tonne of CO2 captured can be met by decreasing membrane module cost and by utilizing advanced CO2 capture solvents. In the second stage of the field test, an advanced solvent, Hitachi’s H3-1 was utilized. The use of H3-1 solvent increased mass transfer coefficient by 17% as compared to aMDEA solvent. The high mass transfer coefficient of H3-1 solvent combined with much more favorable solvent regeneration requirements, indicate that the projected savings achievable with membrane contactor process can be further improved. H3-1 solvent will be used in the next pilot-scale development phase. The integrated absorption/regeneration process design and high performance membrane contactors developed in the current bench-scale program will be used as the base technology for future pilot-scale development.

Coal-Environmental Processes↗