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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High-energy transient gas pinholes via saturated absorption

This Letter presents a spatial filter based on saturated absorption in gas as an alternative to the solid pinhole in a lens–pinhole–lens filtering system. We develop an analytic model that describes this process and demonstrate spatial filtering with simulations and experiments. We show that an ultraviolet laser pulse focused through ozone will have its spatial profile cleaned if its peak fluence rises above the ozone saturation fluence. Specifically, we demonstrate that a 5 ns 266 nm beam with 4.2 mJ of the initial energy can be effectively cleaned by focusing through a 1.4% ozone–oxygen mixture, with about 76% of the main beam energy transmitted and 89% of the sidelobe energy absorbed. In conclusion, this process can be adapted to other gases and laser wavelengths, providing alignment-insensitive and damage-resistant pinholes for high-repetition-rate high-energy lasers.

Ou, K. [Stanford Univ., CA (United States)] (ORCID↗
DOE OSTI2024

Critical Literature Review of Low Global Warming Potential (GWP) Refrigerants and their Environmental Impact

Refrigeration and air conditioning currently account for ~20% of the total electricity consumption in buildings around the world. Over the next three decades as global temperatures are projected to increase, urbanization and economic growth will lead to an increased demand for refrigeration and cooling. Most commonly used refrigerants belong to the five following classes: (i) chlorofluorocarbons, (ii) hydrochlorofluorocarbons, (iii) hydrofluorocarbons (HFCs), (iv) hydrofluoroolefins (HFOs), and (v) natural refrigerants. Over the past century, there have been shifts in which compounds were used for refrigeration to improve safety and durability, allow for ozone protection, and, most recently, to reduce global warming potential (GWP). Although technological advances have led to increased cooling capacity and safer refrigerants, emissions from refrigeration systems can affect the environment by contributing to greenhouse gas emissions or by depleting the ozone layer, depending on the gas emitted. The focus is increasingly on adopting compounds that are both efficient at cooling and effective for reducing emissions and other adverse environmental impacts. Because of policy and regulatory changes to avert ozone depletion and global climate change, much discussion has centered on the environmental impacts of next-generation refrigerants. Of particular interest are the fluorinated refrigerants, HFCs and HFOs, most of which are defined as per- and polyfluoroalkyl substances (PFAS) and their breakdown products (especially trifluoroacetic acid). The US Environmental Protection Agency in 2021 drafted a Strategic Roadmap for PFAS, which has already resulted in an increase in investment in research on these compounds and has restricted the release of PFAS into the environment through the implementation of monitoring and reporting requirements. A critical evaluation of fluorinated refrigerants and their breakdown products with respect to persistence, biodegradation and toxicity, and global warming potential is needed to guide environmental regulations. This document aims to perform a critical review of the relevant scientific data on the most common refrigerants currently used, their degradation products, and their alternatives. Where available, estimates of precursor production quantities and existing environmental regulatory information are reviewed. Key data of interest for the evaluation include physicochemical properties, environmental fate parameters, ecological or human health toxicity/risk information, and GWP for compounds of interest.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Critical Literature Review of Low Global Warming Potential (GWP) Refrigerants and their Environmental Impact

Refrigeration and air conditioning currently account for ~20% of the total electricity consumption in buildings around the world. Over the next three decades as global temperatures are projected to increase, urbanization and economic growth will lead to an increased demand for refrigeration and cooling. Most commonly used refrigerants belong to the five following classes: (i) chlorofluorocarbons, (ii) hydrochlorofluorocarbons, (iii) hydrofluorocarbons (HFCs), (iv) hydrofluoroolefins (HFOs), and (v) natural refrigerants. Over the past century, there have been shifts in which compounds were used for refrigeration to improve safety and durability, allow for ozone protection, and, most recently, to reduce global warming potential (GWP). Although technological advances have led to increased cooling capacity and safer refrigerants, emissions from refrigeration systems can affect the environment by contributing to greenhouse gas emissions or by depleting the ozone layer, depending on the gas emitted. The focus is increasingly on adopting compounds that are both efficient at cooling and effective for reducing emissions and other adverse environmental impacts. Because of policy and regulatory changes to avert ozone depletion and global climate change, much discussion has centered on the environmental impacts of next-generation refrigerants. Of particular interest are the fluorinated refrigerants, HFCs and HFOs, most of which are defined as per- and polyfluoroalkyl substances (PFAS) and their breakdown products (especially trifluoroacetic acid). The US Environmental Protection Agency in 2021 drafted a Strategic Roadmap for PFAS, which has already resulted in an increase in investment in research on these compounds and has restricted the release of PFAS into the environment through the implementation of monitoring and reporting requirements. A critical evaluation of fluorinated refrigerants and their breakdown products with respect to persistence, biodegradation and toxicity, and global warming potential is needed to guide environmental regulations. This document aims to perform a critical review of the relevant scientific data on the most common refrigerants currently used, their degradation products, and their alternatives. Where available, estimates of precursor production quantities and existing environmental regulatory information are reviewed. Key data of interest for the evaluation include physicochemical properties, environmental fate parameters, ecological or human health toxicity/risk information, and GWP for compounds of interest.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Validation of an Erythema-Weighted UV Model Using Broadband Solar Irradiance Measurements From Eleven U.S. Sites: Preprint

Erythema-weighted UV solar irradiance (UV-E) has a potential impact on human health if the recommended maximum exposure times are exceeded. In spite of this, it is not measured at most sites that measure Global Horizontal Irradiance (GHI). However, since UV-E is highly correlated with GHI and total ozone content it can be estimated from this information with sufficient accuracy to assisst in public health recommendations. The Power Model (PM) provides a simple method to estimate the erythema-weighted UV irradiance (UV-E) from measured GHI, total ozone column and air mass. In this work, the performance of the PM method is assessed using high-quality data from 11 sites in the continental U.S. (part of SURFRAD and SOLRAD networks) and total ozone estimates publicly available from the MERRA-2 re-analysis database. A three year period (2021- 2023) at 1-minute frequency is considered. The results (for time aggregations of 5 and 60 minutes) show a high Pearson's correlations (> 0.99), consistently positive mean bias deviations (below 13%) and dispersions in the 8-19% range at all sites. Relative values are expressed in terms of the corresponding measurement mean. The performance indicators remain consistent across time resolutions (5 or 60 minutes), suggesting that the model's performance is robust and not significantly affected by short-term variability (which is captured by GHI). Spatial patterns reveal higher biases and RMSD in northern and eastern locations. These values represent a significant improvement over widely used satellite-based global UV-E estimates and open the possibility of using the PM with satellite-based GHI estimates for operational UV-E mapping over the contiguous U.S. territory.

14 SOLAR ENERGY↗
DOE OSTI2024

The Critical Influence of Spin–Dry Technique on the Surface Passivation Quality of Crystalline Silicon Solar Cell Structures

This study examines the effects of spin-dry (SD) and N 2 blow-dry (ND) techniques on the quality and surface passivation performance of silicon oxide grown in ozone-dissolved deionized water. The SD method achieves greater oxide thickness uniformity, averaging 1.39 nm ± 4.17% across 49 points, compared to 1.68 nm ± 21.67% for the ND wafers. However, persistently poor passivation of ozonated oxide-grown wafers following the SD process is exhibited, with carrier lifetime, τ eff < 0.3 ms and saturation current density, J 0 (per side) ranging from 26 to 45 fA cm 2 . These findings are analyzed in the context of the fundamental phenomena involved in the drying processes of both techniques. Following this, an optimized spin-drying process is developed, resulting in improved τ eff and J 0 values of 1.4 ms and 5.6 fA cm –2 , respectively. Scanning electron microscopy further confirms that the oxide films dried with the enhanced SD technique are free of pinholes.

14 SOLAR ENERGY↗
DOE OSTI2026

Ozonolysis of selenium: an alternative oxidation method for radiochemical separations of arsenic and selenium

Many arsenic and selenium radiochemical separation methods use hydrogen peroxide (H 2 O 2 ) to oxidize selenite (Se(IV)) to selenate (Se(VI)), but this reaction is challenging to control and replicate. Here, this study introduces a simple ozonolysis apparatus with an in-line oxygen-ozone generator and impinger system for rapid selenium oxidation in aqueous samples as an alternative to H 2 O 2 . The system quickly converts Se(IV) to Se(VI), enabling successful separations of arsenic-73 and selenium-75 with high recoveries using ion-exchange chromatography (1-X8). Compared to traditional H 2 O2 treatment, ozone oxidation is a faster and more easily controlled method for selenium redox chemistry.

and nuclear chemistry↗
DOE OSTI2025

Multiphase Processing of the Water-Soluble and Insoluble Phases of Biomass Burning Organic Aerosol

Biomass burning is one of the most significant sources of organic aerosol in the atmosphere. Biomass burning organic aerosol (BBOA) has been observed to undergo liquid– liquid phase separation (LLPS) to give core–shell morphology with the hydrophobic phase encapsulating the hydrophilic phase, potentially impacting the evolution of light-absorbing components, i.e., brown carbon (BrC), through multiphase processes. Here, we demonstrate how multiphase processing differs between the watersoluble (i.e., hydrophilic) and insoluble (i.e., hydrophobic) phases of BBOA in terms of reactive uptake of ozone in a coated-wall flow tube. Effects of relative humidity (RH) and ultraviolet (UV) irradiation were investigated. Experimental timeseries were used to inform simulations using multilayer kinetic modeling. Among non-irradiated thin films, the uptake coefficient was greatest for the water-soluble phase at 75% RH (3 × 10 –5 , corresponding to a diffusion coefficient of BrC, D BrC , of 3 × 10 –9 cm 2 s –1 ) and least for the same phase at 0% RH (1 × 10 –5 , corresponding to D BrC of 1 × 10 –10 cm 2 s –1 ). The uptake coefficient for the water-insoluble phase fell between these two (about 1.5 × 10 –5 ), regardless of RH, and the corresponding D BrC increased only slightly (8 × 10 –10 cm 2 s –1 at 0% RH to 9 × 10 –10 cm 2 s –1 at 75% RH). The uptake coefficients of both phases at 0% RH decreased significantly after UV irradiation, consistent with a transition from viscous liquid to solid and supported by qualitative microscopy observations. Modeling multiphase ozone oxidation of primary BrC components in the atmosphere demonstrated, first, that LLPS may extend the lifetime of water-soluble BBOA encapsulated by water-insoluble species by a factor of 1.5 at moderate to high RH and, also, that UV irradiation may extend the lifetime of both phases by more than a factor of 2.5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Measurements and kinetic modeling of O 2 vibrational kinetics in O 2 –Ar mixtures partially dissociated by a Ns pulse discharge

Vibrational kinetics of O 2 is studied during the O atom recombination in an O 2 –Ar mixture, partially dissociated by a burst of ns discharge pulses in a heated plasma flow reactor. The time-resolved temperature in the discharge afterglow is determined by Rayleigh scattering. Time-resolved O atom number density is measured by ps Two-Photon absorption Laser Induced Fluorescence, calibrated in xenon. Time-resolved vibrational level populations of molecular oxygen, O 2 (v= 8–20), are measured by ps Laser Induced Fluorescence (LIF), with the absolute calibration by NO LIF. Time-resolved ozone number density is monitored by broadband UV absorption. The results are compared with the predictions of a state-specific kinetic model. The experimental data indicate a rapid initial decay of O 2 (v) populations generated by electron impact in the discharge, due to the vibration-translation (V–T) relaxation by O atoms. This is followed by a slower population reduction, on the time scale much longer compared to that for V–T relaxation or vibration-vibration (V–V) exchange. Both O atoms and the O 2 (v) populations decay on the same time scale, indicating that chemical reactions initiated by the O atom recombination result in the generation of vibrationally excited O 2 molecules. These trends are reproduced by the kinetic model, which shows that the reaction of O atoms with ozone is the dominant pathway of O 2 (v) generation at the present conditions. The predicted relative O 2 (v) populations are close to the experimental results, but absolute number densities differ from the experimental data. This is likely due to uncertainties in the absolute calibration of LIF measurements and in the spectroscopic model used in the data reduction. The present work demonstrates the capability for the absolute, time-resolved measurements of vibrationally excited O 2 in recombining gas flows, to quantify the energy partition in the recombination reactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Molecular‐Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers

Abstract Halocarbons have important industrial applications, but because of their contribution to global warming and the fact that they can cause ozone depletion, they are considered highly toxic. Hence, the techniques that can capture and recover the used halocarbons with energy‐efficient methods have been recently received greater attention. In this contribution, we report the capture of dichlorodifluoromethane (R12), which has high global warming and ozone depletion potential, using covalent organic polymers (COPs). The defect‐engineered COPs were synthesized and demonstrated outstanding sorption capacities, ~226 wt % of R12 combined with linear‐shaped adsorption isotherms. We further identified the plausible microscopic adsorption mechanism of the investigated COPs via grand canonical Monte Carlo simulations applied to non‐defective and a collection of atomistic models of the defective COPs. The modeling work suggests that significant R12 adsorption performance is attributed to a gradual increment of porosities due to isolated/interconnected micro‐/meso‐pore channels and the change of the long‐range ordering of both COPs. The successive hierarchical‐pore‐filling mechanism promotes R12 molecular adsorption via moderate van der Waals adsorbate‐adsorbent interactions in the micropores of both COPs at low pressure followed by adsorbate‐adsorbate interactions in the extra‐voids created at moderate to high pressure ranges. This continuous pore‐filling mechanism makes defective COPs as promising sorbents for halocarbon adsorption.

Shen, Jian↗
DOE OSTI2025

Interactive Gas Chemistry for Enhanced Science Capabilities of the Energy Exascale Earth System Model Version 3

Atmospheric chemistry plays a crucial role in Earth system models (ESMs), controlling atmospheric composition and radiative balance; it is highly interactive with the physical climate, biogeochemical cycles, and human systems. However, it often imposes computational challenges in an ESM. Here we develop a full troposphere‐stratosphere interactive chemistry module for the US Department of Energy's Energy Exascale Earth System Model (E3SM). We intentionally build a streamlined module based on E3SM version 2 that interacts with other components and maintains all of major chemical and chemistry‐climate feedbacks. The module incorporates a new, highly efficient tracer advection scheme; linearization of stratospheric chemistry; and abridged tropospheric chemical mechanism with 28 reactive tracers. This new model, E3SM‐chem, can readily perform century‐long climate simulations of ozone, methane, and nitrous oxide based on emission scenarios as well as provide hourly budgets for the gas‐phase radicals that drive aerosol chemistry. We evaluate E3SM‐chem with an atmosphere‐only simulation as in the recent climate model intercomparison project (CMIP6) finding results similar to the other CMIP6 models. For the present‐day, E3SM‐chem matches the standard measurement metrics for stratospheric and tropospheric ozone, surface air quality, other key reactive gases like carbon monoxide, and the methane lifetime. Overall, E3SM‐chem maintains the climate fidelity of the baseline model while adding at most 20% to the computational cost of the atmosphere model. Hence, interactive chemistry can be a default configuration for long climate simulations at resolutions of 1° or finer, which is crucial for producing self‐consistent chemistry‐climate feedbacks that alter the climate system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Photochemically induced acousto-optics in gases

Acousto-optics consists of launching acoustic waves in a medium (usually a crystal) in order to modulate its refractive index and create a tunable optical grating. Here, in this article, we present the theoretical basis of an alternative scheme to generate acousto-optics in a gas, where the acoustic waves are initiated by the localized absorption (and thus gas heating) of spatially modulated UV light, as was demonstrated by Michine and Yoneda [Commun. Phys. 3, 24 (2020)]. We identify the chemical reactions initiated by the absorption of UV light via the photodissociation of ozone molecules present in the gas, and calculate the resulting temperature increase in the gas as a function of space and time. Solving the Euler fluid equations shows that the modulated, isochoric heating initiates a mixed acoustic-entropy wave in the gas, whose high-amplitude density (and thus refractive index) modulation can be used to manipulate a high-power laser. We calculate that diffraction efficiencies near 100% can be obtained using only a few millimeters of gas containing a few percent ozone fraction at room temperature, with UV fluences of less than 100 mJ/cm 2 —consistent with the experimental measurements. Our analysis suggests possible ways to optimize the diffraction efficiency by changing the buffer gas composition. Gases have optics damage thresholds 2–3 orders of magnitude beyond those of solids; these optical elements should therefore be able to manipulate kilojoule-class lasers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Restoring Homes After Wildfires, Interviews with Practitioners about Common Cleanup Approaches and Knowledge Gaps

This document summarizes the key themes from our interviews with 10 remediation companies regarding common approaches used to remove odor and contaminants from homes impacted by fire and smoke damage Remediation companies are in agreement that thorough cleaning is the first step. Cleaning and removing contaminants from homes impacted by wildfires may be sufficient to eliminate smoke odor, which is the most important step when it comes to reducing exposure to any residues that may pose health risks to residents. Remediation companies differ in their approaches to addressing odors, such as using ozone generators, hydroxyl generators, chlorine dioxide treatment, thermal fogging and applying sealants. Their opinions of what works and why differs. There is little consensus on efficacy, safety, or application protocols. For example, some view ozone very favorably, while others would prefer using other methods. The influence of insurance companies in their coverage for some methods but not others also impact the decision about the approaches used. Remediation companies differ in their view on laboratory testing for contaminants, which may be partly influenced by insurance companies as well.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Comparing multi-model ensemble simulations with observations and decadal projections of upper atmospheric variations following the Hunga eruption

The Hunga Tonga–Hunga Ha'apai Model–Observation Comparison (HTHH–MOC) project aims to comprehensively investigate the evolution of volcanic water vapor and sulfur emissions and their subsequent atmospheric impacts and underlying response mechanisms using state-of-the-art global climate models. This study evaluates multi-model ensemble simulations participating in the HTHH–MOC free-run experiment with climate projections for 10 years (2022–2032). Model results are evaluated against satellite observations to assess their ability to reproduce the observed evolution of stratospheric water vapor, aerosols, temperature, and ozone from 2022 to 2024. The participating models accurately capture the observed distribution patterns and associated upper atmospheric responses, providing confidence for their future projections. Model simulations suggest that the Hunga eruption-induced stratospheric water vapor anomaly lasts 4–7 years, with a water vapor e-folding time of 31–43 months. This prolonged water vapor perturbation leads to significant stratospheric and mesospheric cooling, resulting in significant ozone loss in the upper stratosphere and lower mesosphere for 7–10 years. Comparisons between simulations with both SO 2 and H 2 O emissions and those with H 2 O-only emissions indicate that the pronounced dipole response with upper-stratospheric cooling and lower-stratospheric warming is driven by the combined effects of SO 2 and H 2 O injections. These results highlight the prolonged atmospheric impacts of the Hunga eruption and the potential critical role of stratospheric water vapor in modulating long-term atmospheric chemistry and dynamics.

Zhuo, Zhihong [Univ. of Quebec, Montreal, QC (Cana↗
DOE OSTI2025

Characterization of Performance Degradation Mechanisms in Low-Cost High Throughput DI-O3 Layer for Passivated Contact Silicon Solar Cells

Characterization and mitigating performance limiting defects in Silicon (Si) PV is one of key areas to be addressed to improve PV hardware costs and energy yield in order to lower the levelized cost of energy (LCOE) of installed PV cost to $0.02/kWh. As Si PV cells efficiencies have surpassed 22% and approaching 23%, the recombination at the metal contacts have become the focus point to be addressed. Passivated contact technologies—having a heterojunction with a band-gap larger than silicon between the metal and silicon—have emerged as a great potential for future highand ultrahigh-efficiency solar cells, as it concurrently reduces recombination and increases carrier selectivity, by incorporating thin films within the contact structure. Passivated contact Si solar cell technologies use a wide variety of tunnel layers—playing a crucial role to passivate metal contacts and tunnel charge carriers—including stoichiometric silicon oxide (SiO 2 ) grown by thermal oxidation and Low-Pressure Chemical Vapor Deposition (LPCVD) technique and silicon oxide (SiO x ) by hot nitric acid. However, thorough investigations on understanding the failure and performance degradation mechanisms associated with tunnel layers are still limited to date. Unlocking those degradation characteristics in crucial tunnel layers could improve the reliability and energy yield of passivated contact Si solar cells. Besides, the technique of growing aforementioned tunneling layers are low throughput, and requires high temperature processes and/or a vacuum environment. In this project, we investigated the performance degradation mechanisms of a low-cost high-throughput ozonated oxide (DI-O 3 ) tunnel layer for the passivated contact Si solar cells.

14 SOLAR ENERGY↗
DOE OSTI2026

Enabling Long Term, Shelf‐Stable Perovskite Solar Cells: Alumina Barriers to Protect Perovskite Devices from Moisture and Oxygen

Current encapsulation architectures for thin-film metal halide perovskite do not adequately eliminate all ambient stressors. Here, we develop low transmission rate barrier layers using atomic layer deposited (ALD) aluminum oxide grown directly on the completed photovoltaic (PV) device stack to provide an additional seal, prior to full packaging. We investigate the effect of deposition temperature and oxidant chemistries on the barrier growth for protection of perovskite photovoltaic devices. We characterize the layers individually, then integrate into devices to detail the tradeoff between protection and deposition compatibility. To enhance compatibility and impermeability, we present an approach using water as the aluminum oxidant during nucleation and switching from water to ozone for the remainder of the growth. At 50 nm, the barrier results in a water vapor transmission rate (WVTR) of 4.5·10 −4 g/m 2 /day, and 1,000-hour device stability under 45°C with 85% relative humidity without further packaging. This barrier provides sufficient protection to enable minimal degradation of the perovskite solar cells while completely submerged in water for 140 minutes. Additionally, we characterize the oxygen transmission rate (OTR) to be 0.49 cm 3 /m 2 /day at 23°C and 0% relative humidity, which is 1.5 orders of magnitude improvement over the OTR of the current encapsulation.

14 SOLAR ENERGY↗
DOE OSTI2025

Unraveling Electronic Effects that Influence the Bimolecular Chemistry of Fluorinated Criegee Intermediates

Ozonolysis is important for the removal of unsaturated volatile organic compounds emitted into the Earth's atmosphere. The alkene + ozone reaction (alkene ozonolysis) forms a carbonyl oxide – a Criegee intermediate (CI). CIs are interesting from an atmospheric chemistry perspective. They are implicated in enhancing the oxidizing capacity of the troposphere and in secondary organic aerosol formation. CIs may participate in bimolecular reactions with trace atmospheric vapors like water and methanol. Here, the chemistry of the two isomers of CFHOO and of CF 3 CHOO with water, water dimer, and methanol is explored. The present study confirms that the syn-conformer is the minimum energy structure for both CIs and that the reactions of anti-CFHOO display slightly lower activation energies cf. syn-CFHOO, thus promoting faster reaction. For both syn- and anti-CFHOO, the energy barrier in the pathway to adding water, water dimer, or methanol is lower—and the overall reaction exoergicity greater—than for the corresponding reactions involving the nonfluorinated analogue, CH 2 OO. Here, the corresponding bimolecular reaction rates are thus predicted to be faster for CFHOO than CH 2 OO. Similar reactivity trends are found when comparing the same reactions of syn-CF 3 CHOO, cf. syn-CH 3 CHOO, but not when comparing the energetics of the reactions involving anti-CF 3 CHOO cf. anti-CH 3 CHOO.

Guidry, Lily M. [University of Louisiana at Lafaye↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The short-term comprehensive impact of the phase-out of global coal combustion on air pollution and climate change

With the continuous intensification of global warming, the reduction and ultimate phase-out of coal combustion is an inevitable trend in the future global energy transformation. This study comprehensively analyzed the impact of phasing out coal combustion on global emissions and concentrations of air pollutants, radiative fluxes, meteorology and climate using Community Earth System Model 2 (CESM2). The results indicate that after the global phase-out of coal combustion, there is a marked decrease in the concentrations of sulfur dioxide (SO 2 ), nitrogen oxides (NO x ) and fine particulate matter (PM 2.5 ), with some regions experiencing a reduction of exceeding 50%. There is no significant change in global ozone (O 3 ) concentration. There are decreasing AOD and positive radiative fluxes globally in the short term, though the cloud contributes minor negative radiative fluxes. The global air temperature may increase by approximately (0.02 ± 0.15) °C on average with regional and seasonal variations, and the precipitation may potentially increase by approximately (2.7 ± 40.6) mm yr −1 globally and over 20% in equatorial regions in the short term. But combined with the decreasing trend of cloud water content in the Northern Hemisphere, it indicates a potential increase in the extremity of precipitation events. In conclusion, this study provides references for global control of air pollution, mitigation strategies of climate change, and transformation of energy structures under the objective of “carbon neutrality”, such as focusing on the negative climate impacts of exacerbating regional warming and increasing extreme precipitation resulting from the rapid reduction of aerosols in the short term.

01 COAL, LIGNITE, AND PEAT↗