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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multiscale modeling and nonlinear model predictive control for flue gas desulfurization

The primary source of sulfur dioxide (SO 2 ) emissions is flue gas from fossil fuels-based power plants. SO 2 emissions are known to not only cause health issues, but also have an adverse effect on the environment in various ways. Several Flue Gas Desulfurization (FGD) technologies have been incorporated in power plants. The most popular technology is Wet FGD, where a limestone slurry is used to absorb SO 2 from the flue gas. A detailed droplet scale model describing the instantaneous and finite rate chemistry is developed. The ill-posed Differential-Algebraic Equation (DAE) droplet model is reformulated to a well-posed index-1 DAE through index reduction. The droplet model is integrated with the bulk phase by incorporating gas-liquid mass transfer, and an oxidation reactor model to simulate the dynamic operation of the counter-current spray scrubber. As a result, the model has a well-conditioned Jacobian and overcomes the modeling challenges of previous works and enables numerical solution without requiring carefully selected initialization or specialized solution procedures. The model is successfully validated using power plant measurements, and nonlinear model predictive control (NMPC) studies are demonstrated to optimize recycle stream flowrates to minimize pumping costs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Hydroxymethanesulfonate (HMS) Formation during Summertime Fog in an Arctic Oil Field

Hydroxymethanesulfonate (HMS) is produced in the aqueous-phase reaction of formaldehyde (HCHO) and sulfur dioxide (SO 2 ) and has been proposed as a significant contributor to midlatitude wintertime pollution events. In this work, we report HMS detection within submicrometer atmospheric aerosols during frequent late summer, regional fog events in an Arctic oil field. The number fraction of individual particles containing HMS increased during fog periods, consistent with aqueous-phase formation. The single-particle mass spectra showed the primary particle signature (oil field emissions), plus secondary oxidized organics and sulfate, consistent with aqueous-phase processing. HMS mass concentrations ranged from below the ion chromatography limit of detection (0.3 ng/m 3 ) to 1.6 ng/m 3 , with sulfate concentrations of 37-222 ng/m 3 . HCHO and SO 2 measurements suggest that the fog HMS production rate is ~10 times higher in the oil fields than in the upwind Beaufort Sea. Aqueous-phase reactions of local oil field emissions during frequent summertime regional fog events likely have downwind impacts on Arctic aerosol composition. The potential for fog-based HMS production was estimated to be an order of magnitude higher in Fairbanks and Anchorage, AK, than in the oil fields and may explain the missing organosulfate source contributing to Fairbanks air quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Photochemical and Cloud and Aerosol Aqueous Contributions to Regionally-Emitted Shipping and Biogenic Non-Sea-Salt Sulfate Aerosol in Coastal California

Aerosol nonsea-salt sulfate (NSS sulfate) forms in the atmosphere by secondary reactions of emissions from marine phytoplankton and shipping, with gas-phase as well as cloud and aerosol aqueous reactions controlling production. Twelve months of Atmospheric Radiation Measurements (ARM) during the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) at Scripps Pier in La Jolla, California, showed the highest NSS sulfate mass concentrations occurred for the northwesterly back-trajectories over 64% of the year, with an average of 0.90 μg/m 3 that contributed 76% of annual NSS sulfate concentration. Multiple Linear Regression (MLR) and a refractory black carbon tracer method attributed 76–80% of the regionally emitted sulfur dioxide (SO 2 ) sources of submicron NSS sulfate to marine biogenic emissions and 20–24% to shipping emissions. MLR for oxidation processes explained 21% of the variability with Downwelling Shortwave Radiation (DSW) driving photochemical reactions to account for 34% of annual regional sulfate production, Upwind Cloud Vertical Fraction (UCVF) controlling cloud-associated oxidation to account for 29%, and relative humidity (RH) describing aerosol-phase oxidation to account for 36%. NSS sulfate was correlated moderately to UCVF during April-June and August but to RH in October-January. These findings show the apportionment of SO 2 emissions to biogenic and shipping sources and provide observational constraints for the mechanisms for sulfate production from SO 2 in the atmosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Strategizing emission cuts in China to mitigate short-term warming from clean air policies

Aerosol-cloud interactions remain one of the largest sources of uncertainty in estimates of anthropogenic climate forcing. Reducing aerosols to achieve air quality improvement and climate goals can cause unintended warming due to the weakening of aerosol cooling. Here we investigate the climate impacts of spatially optimized sulfur dioxide (SO 2 ) emission reduction under a carbon-neutral pathway in China. We find that targeting reduction in highly polluted regions in China significantly suppresses the rise in effective radiative forcing due to aerosol-cloud interactions (ERF aci ) during 2020–2060. Owing to the nonlinear aerosol-cloud interaction, the optimized emission reduction strategy limits the regional average increase in ERF aci of more than 0.89 W m −2 to less than 0.13 W m −2 in the short-term future during 2020–2040 and weakens the ERF aci increase by two-thirds in 2060 over China. These findings demonstrate the critical role of targeted emission control in mitigating short-term climate risks while pursuing air quality goals.

Zhu, Yitong [Nanjing Univ. of Information Science ↗
DOE OSTI2025

The Hunga Volcanic Eruption Atmospheric Impacts Report

On 15 January 2022 a highly explosive eruption of the Hunga volcano occurred in the Kingdom of Tonga in the South Pacific Ocean (175°24’ W, 20°33’ S). The Volcanic Explosivity Index (VEI) 6 eruption originated from a shallow submarine vent, making it distinct from large subaerial eruptions of recent decades (e.g., 1982 El Chichón, 1991 Mt. Pinatubo). In particular, seawater enhanced explosivity and dampened sulfur dioxide (SO 2 ) emissions. The eruption was the culmination of ~1 month of precursory activity; however, the timing and size of the eruption were unexpected, partly due to the challenges of monitoring submarine volcanoes. The stratospheric hydration caused by the eruption was unprecedented in magnitude, altitude, and duration in the satellite record. This Executive Summary reflects the current assessment of the Hunga eruption and its impact on the climate system. We report key observations of the eruption and its aftermath, as well as simulations of its impact by global chemistry-climate models. The Hunga eruption had an unprecedented impact on the stratosphere and mesosphere due to the plume height and large water content, which increased the global stratospheric water vapour burden by 10%. Most of this water has remained in the atmosphere into 2025. However, Hunga’s net impact on surface climate was small compared to that of earlier large-magnitude volcanic eruptions, due to limited sulfate aerosol loading in the stratosphere and the high altitude of the water vapour injection.

58 GEOSCIENCES↗
DOE OSTI2024

Quantifying air quality co-benefits to industrial decarbonization: the local Air Emissions Tracking Atlas

Many decarbonization technologies have the added co-benefit of reducing short-lived climate pollutants, such as particulate matter (PM), nitrogen oxides (NO x ), and sulfur dioxide (SO 2 ), creating a unique opportunity for identifying strategies that promote both climate change solutions and opportunities for air quality improvement. However, stakeholders and decision-makers may struggle to quantify how these co-benefits will impact public health for the communities most affected by industrial air pollution. To address this problem, the LOCal Air Emissions Tracking Atlas (LOCAETA) fills a data availability and analysis gap by providing estimated air quality benefits from industrial decarbonization options, such as carbon capture and storage (CCS). These co-benefits are calculated using an algorithm that connects disparate datasets that separately report greenhouse gas emissions and other pollutants at U.S. industrial facilities. Version 1.0 of LOCAETA displays the estimated primary PM 2.5 emission reduction co-benefits from additional pretreatment equipment for CCS on industrial and power facilities across the state of Louisiana, as well as the potential for VOC and NH 3 generation. The emission reductions are presented in the tool alongside facility pollutant emissions information and relevant air quality, environmental, demographic, and public health datasets, such as air toxics cancer risk, satellite and in situ pollutant measurements, and population vulnerability metrics. LOCAETA enables regulators, policymakers, environmental justice communities, and industrial and commercial users to compare and contrast quantifiable public health benefits due to air quality impacts from various climate change mitigation strategies using a free and publicly-available tool. Additional pollutant reductions can be calculated using the same methodology and will be available in future versions of the tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Long-Term Dynamics of Atmospheric Sulfur Dioxide in Urban and Rural Regions of China: Urbanization and Policy Impacts

High levels of sulfur dioxide (SO 2 ) due to human activities pose a serious air pollution issue in China, especially in urban agglomerations. However, limited research has investigated the impact of anthropogenic emissions on higher SO 2 concentrations in urban regions compared to rural areas in China. Here, we analyzed the trends in SO 2 concentrations from 1980 to 2021 in China using the Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) dataset. SO 2 column concentrations from the Copernicus Atmosphere Monitoring Service (CAMS) and the Ozone Monitoring Instrument (OMI) during the years 2007–2021 were also examined for validation and comparison purposes. Eight representative areas, including four urban regions (Pearl River Delta [PRD], Beijing-Tianjin-Hebei [BTH], Yangtze River Delta [YRD], and Sichuan Basin [SCB]) and four rural regions (Northeast Region [NER], Mongolian Region [MR], West Region [WR], and Tibetan Plateau Region [TR]) were selected for the analysis. Overall, a significant but fluctuating increase in SO 2 concentrations over China was observed during 1980–2021. During 1980–1997 and 2000–2010, there was an increase in SO 2 concentration, while during 1997–2000 and 2010–2021, a decreasing trend was observed. The average increase in SO 2 concentration was approximately 16 times higher in urban regions than in the rural background. We also found that SO 2 dynamics were highly associated with expansion of urban areas, population density, and gross domestic product. Nonetheless, since 2007, SO 2 concentrations have exhibited a downward trend, which is mainly attributed to the air pollution policies implemented by the Chinese government. Our findings highlight the need for further studies on the impact of SO 2 on regional climate change in China.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Assessing the climate impact of an improved volcanic sulfate aerosol representation in E3SM

Accurately simulating historical surface temperature variations is essential for evaluating climate models, yet many struggle to reproduce the mid-20th-century temperature trends associated with significant volcanic eruptions. This study examines the impact of volcanic sulfate aerosol representation on these biases using the Energy Exascale Earth System Model (E3SM). The standard CMIP6 protocol prescribes volcanic forcing through radiative perturbations, omitting volcanic aerosol–cloud interactions (VACIs). Here, we implement an emission-based approach with an updated volcanic eruption inventory that directly incorporates volcanic sulfur dioxide (SO 2 ) emissions, enabling a more process-based representation of volcanic forcing. This approach leads to improved surface temperature variability and a modest reduction in cold biases between 1940 and 1980 compared to the CMIP6 setup. Additionally, we assess cloud property responses to a more realistic volcanic sulfate aerosol representation, which weakens cloud-induced cooling during periods of lower volcanic activity. However, despite these refinements, a significant temperature cold bias remains, indicating that further improvements in atmospheric chemistry, aerosol microphysics, cloud processes, and model parameterizations are needed to fully resolve this issue in E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A commentary on thallium radiochemistry in conjunction with OPEX23

Thallium radiochemistry was developed as a routine analytical capability at Los Alamos, dating from some of its earliest history after WWII. The first post-war compilation of radiochemical procedures published by the Radiochemistry Group J-11 is dated February 1953 as Los Alamos report LA-1566. The thallium radiochemistry procedure was authored by René J. Prestwood, and the details of the method as documented in 1953 are nearly identical to the thallium procedure contained in the most recent Collected Radiochemical and Geochemical Procedures (Fifth Edition) contained in Los Alamos report LA-1721 issued May 1990. René was a talented and well-respected member of the Radiochemistry Group. He first came to the lab in 1943 as an undergraduate student from UC Berkeley to join the Manhattan Project. After the war, René earned his PhD in Nuclear Chemistry with Art Wahl at Washington University in St. Louis. He then returned to Los Alamos as a technical staff member and retired in 1984. René passed away at the age of 92 on December 21, 2012.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Te2As2Se8S(OF6)2 by Materials Project

(AsTe(Se2F3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and two AsTe(Se2F3)2 sheets oriented in the (0, 0, 1) direction. In each AsTe(Se2F3)2 sheet, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three Se and two F1- atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. There are one shorter (3.01 Å) and one longer (3.11 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one F1- atom. The Se–Se bond length is 2.39 Å. The Se–F bond length is 2.99 Å. In the third Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 2.92 Å. In the fourth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.30 Å. The Se–F bond length is 3.15 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to one Te4+ and one Se atom. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.15 Å. There are twelve 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 Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se 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+, one Te4+, and one Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2S5(OF6)2 by Materials Project

(AsTe2(SF3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one AsTe2(SF3)2 sheet oriented in the (1, 0, 0) direction. In the AsTe2(SF3)2 sheet, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two S2- atoms. Both Te–S bond lengths are 2.41 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two S2- and two F1- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. There are one shorter (2.97 Å) and one longer (3.07 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. In the fourth Te4+ site, Te4+ is bonded in a T-shaped geometry to two S2- and one F1- atom. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. The Te–F bond length is 2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.26 Å) and one longer (3.39 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.19 Å) and one longer (3.26 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.16 Å) S–F bond lengths. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ 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+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local Atomic Structure in Photo-isomerized Ruthenium Sulfur Dioxide Complexes Revealed by Pair Distribution Function Analysis

SO 2 linkage photoisomerization in crystalline ruthenium-based complexes has demonstrated nanophotonic phenomena such as optical switching and nano-optomechanical transduction. Molecular insights into these materials have been explored largely via the characterization of their photoinduced crystal structures via in situ single-crystal X-ray diffraction, known as photocrystallography. Photoinduced molecular disorder is present, which photocrystallography can model to the extent that it is confined within the periodic boundary of a unit cell. However, non-periodic molecular disorder is suspected to exist as well. In situ total scattering experiments were therefore carried out on finely powdered crystals of four ruthenium-sulfur dioxide complexes. Data were modeled using light-minus-dark' difference pair distribution function analysis, which afforded photoinduced structural changes exclusively. This revealed structural features that were first compared against models of photoinduced crystal structures known a priori from photocrystallography. Furthermore, statistical inference was then employed, which evidenced generally good agreement between the total scattering data and the photocrystallographic models, while revealing real differences that are indicative of a structure with only a short-range order. Overall, our findings demonstrate that in situ light-induced total scattering experiments on finely powdered crystals are able to reveal the photoinduced structure. Overall, the evidence suggests that such structure could include a short-range order as well as photocrystallographic content. Our demonstration experiment offers a pathway to develop studies that capture the short-range order in linkage photoisomers, while we have outlined the procedure for testing the validity of associated structural models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Sulfur-Enriched Nanoporous Carbon: A Novel Approach to CO 2 Adsorption

Carbon dioxide (CO 2 ) intake plays a vital role in sustaining the environmental balance by influencing global carbon dynamics and climatic stability. This work addresses the production of sulfur-doped porous nanocarbons (SDCs) as prospective sorbents for CO 2 capture. SDCs were fabricated by utilizing coconut shell as a carbon precursor and potassium persulfate as both a chemical activating agent and a sulfur dopant. The incorporation of sulfur functionalities into carbon matrices creates structural variability and active sites, boosting CO 2 absorption capabilities. Sulfur's peculiar electrical structure allows greater intermolecular interactions with CO 2 , enhancing adsorption affinities. According to the experimental data, the CO 2 uptake was best measured as 3.37 mmol/g at 0(degrees)C and 1 bar and 2.56 mmol/g at 25 C-degrees and 1 bar. The results show that the higher porosity of SDC materials adds to a large amplification in the CO 2 uptake capability. The work underlines the delicate interaction between sulfur doping, morphological porosity, and surface reactivity in enhancing the effectiveness of CO 2 sequestration. SDC materials hold considerable promise in tackling the present ecological concerns and developing CO 2 collection techniques. The suggested single-step synthesis technique described here provides a sustainable and environmentally friendly method for synthesizing SDCs for carbon capture applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Implementation of a High-Fidelity Interface Resolving Method in Nek5000

The development and utilization of computational fluid dynamics (CFD) models for large, high-temperature electric melters in the Waste Treatment and Immobilization Plant (WTP) in eastern Washington State have proven to be valuable for various purposes. These models allow for a better understanding of the physio-chemical processes occurring within the melter vessels and can contribute to improving operational efficiency, throughput, and addressing operational issues related to vitrification. The CFD models employed for these melter vessels incorporate multiphase fluid flow and heat transfer simulations in different regions, including the plenum, cold cap, and molten glass regions. As the tank waste and glass formers are introduced into the melter, a reacting batch layer known as the cold cap forms on top of the molten glass. To enhance the melt rate, forced convection bubblers located at the bottom of the melters generate convection currents that help homogenize the molten glass and provide heat to the cold cap. As the bubbles rise through the highly viscous glass, they adopt a spherical-cap shape [1]. Meanwhile, the conversion of the batch to glass generates significant amounts of gases (such as water vapor, carbon dioxide, sulfur dioxide, and NOx) due to thermal decomposition [2]. These gases become trapped between the cold cap and molten glass, forming a foam layer [3]. For modeling multiphase flow in CFD and heat transfer simulations of waste glass melters at different scales, efforts are underway to augment the capabilities of the Nek5000 [4] and NekRS [5] open-source codes [6]. Nek5000/NekRS is a scalable and efficient spectral element code that has been successfully applied to a wide range of fluid dynamics problems. By leveraging the Nek5000/NekRS software, it becomes possible to model the melter systems more affordably and with lower computational requirements compared to currently utilized commercial CFD software. The specific objectives of this ongoing effort include: 1. Implementation of a level set method in Nek5000/NekRS: The level set method is a numerical technique commonly employed in CFD simulations to track and represent the interface between different phases or materials accurately. By incorporating this method into Nek5000/NekRS, the ability to simulate multiphase flows in waste glass melters at a high level of fidelity can be achieved. 2. Demonstration of capability for air bubbling through molten glass: As part of the development process, a specific case of air bubbling through molten glass will be simulated using the augmented Nek5000/NekRS code. This demonstration aims to showcase the ability of the software to accurately capture and analyze the complex phenomena involved in the multiphase flow within waste glass melters. By achieving these objectives, the improved Nek5000/NekRS code will offer a powerful computational tool for simulating and analyzing waste glass melter systems, enabling better understanding, optimization, and troubleshooting of these vitrification processes. The ability to accurately model and simulate multiphase flows has broad relevance across many industries and scientific domains, and the improved functionality can contribute to advancements in various fields beyond waste glass melter simulations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Enhanced Sulfur Dioxide Adsorption in UiO-66 Through Crystal Engineering and Chalcogen Bonding

Adsorption of corrosive SO 2 gas occurs in metal–organic frameworks (MOFs) including UiO-66. Improvements in SO 2 capacity is obtained through the incorporation of residual modulators in the UiO-66 framework by introducing new binding sites in the material, through residual modulators. Four residual modulators were investigated (acetic acid, trifluoroacetic acid, 3-DMAP acid, cyanoacetic acid), and the UiO-66 framework modulated with cyanoacetic acid exhibited nearly twice the SO 2 uptake for the 18:1 modulator/linker synthesis ratio compared with other modulated UiO-66 structures. Density functional theory investigations confirmed that targeted host–guest interactions were maintained after the modulator was incorporated into the framework. The strongest binding energy was between SO 2 and cyanoacetic acid, consistent with dynamic SO 2 adsorption data, and identified contributions from both the SO 2 reacting with the residual modulator and the coordinating linkers. The successful increase in dynamic SO 2 capacity illustrates how often-overlooked non-covalent interactions can be used in targeted adsorption applications. Further investigation into weak electrostatic interactions for adsorption properties is also needed to advance the potential selectivity and capacity in the adsorption sphere.

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

Materials Data on CS(NO)2 by Materials Project

CN2SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanamide molecules and four sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CS(NO)2 by Materials Project

H2NCNHSO2H crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methanediamine molecules and four sulfur dioxide molecules.

36 MATERIALS SCIENCE↗