Molecular insights into the adsorption and penetration of oil droplets on hydrophobic membrane in membrane distillation

Water Research, Journal Year: 2024, Volume and Issue: 253, P. 121329 - 121329

Published: Feb. 17, 2024

Language: Английский

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Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

ACS ES&T Engineering, Journal Year: 2023, Volume and Issue: 4(1), P. 66 - 95

Published: Oct. 12, 2023

The constant development of computer systems and infrastructure has allowed computational chemistry to become an important component environmental research. In the past decade, application quantum classical mechanical calculations model understand increased exponentially. this review, we highlight various applications techniques in areas research (e.g., wastewater/air treatment, sensing, biodegradation). We briefly describe each approach, starting with principle methods followed by molecular mechanics (MM), dynamics (MD), hybrid QM/MM methods. recent introduction artificial intelligence machine learning their potential disrupt field are also discussed. Challenges current future directions address them presented.

Language: Английский

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Atmospheric amines are a crucial yet missing link in Earth’s climate via airborne aerosol production

Communications Earth & Environment, Journal Year: 2025, Volume and Issue: 6(1)

Published: Feb. 10, 2025

Atmospheric amines, derivatives of ammonia, play a unique yet not fully understood role in air quality, climate and public health. Sub-5 parts per trillion Volume (pptV, <10-12 volume) mixing ratios amines facilitate the physical and/or chemical transformation aerosols atmosphere, enhancing aerosol formation growth rates, hygroscopicity, activation cloud condensation nuclei. This serves as initial step for droplet and, consequently, influences properties hydrological cycle. Ambient observations demonstrate more than thousand-fold particle rates presence compared to ammonia. Yet, challenges related detecting minute levels paucity ambient amine measurements, limited process-based understanding airborne production have resulted being underrepresented global models. Therefore, advanced techniques with extremely low detection limits highly spatially temporally resolved measurements globally diverse environments are essential. Amines, ubiquitous atmospheric compounds that emitted from range natural anthropogenic sources, key activating nuclei, under-represented models require future high-precision measurement.

Language: Английский

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Quaternary Nucleation of Iodine and Sulfur Oxoacids in the Marine Atmosphere: Unexpected Role of Methanesulfonic Acid

Journal of Geophysical Research Atmospheres, Journal Year: 2025, Volume and Issue: 130(8)

Published: April 17, 2025

Abstract Sulfuric acid (SA), methanesulfonic (MSA), iodic (HIO 3 ), and iodous 2 ) are identified as key nucleation precursors can coexist in the marine atmosphere. Here, we investigated potential SA‐MSA‐HIO ‐HIO quaternary mechanism by exploring formation of (SA) w (MSA) x y z (0 ≤ + 3, 1 3) clusters with quantum chemical calculation kinetics modelling. The results indicate that effectively nucleate under atmospheric conditions. rate is up to 7 orders magnitude higher than SA/MSA‐HIO , ternary mechanisms, SA/MSA/HIO binary mechanisms at some specific mainly driven acid‐base reaction base) halogen bonds besides hydrogen bonds, three acids showing both competitive cooperative roles. More importantly, it was found contribution MSA aerosol comparable SA equal concentrations. unexpectedly high attributed its halogen‐bonding capacity SA. This study highlights need consider multicomponent atmosphere for accurate climate projections, may serve important proof weak even coexisting

Language: Английский

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Molecular-level study on the role of methanesulfonic acid in iodine oxoacid nucleation

Atmospheric chemistry and physics, Journal Year: 2024, Volume and Issue: 24(7), P. 3989 - 4000

Published: April 3, 2024

Abstract. Iodic acid (HIO3) and iodous (HIO2) have been identified as nucleating effectively by the Cosmics Leaving Outdoor Droplets (CLOUD) experiment at CERN, yet it may be hard to explain all HIO3-induced nucleation. Given complexity of marine atmosphere, other precursors involved. Methanesulfonic (MSA), a widespread precursor over oceans, has proven play vital role in facilitating However, its kinetic impacts on synergistic nucleation iodine oxoacids remain unclear. Hence, we investigated MSA-involved HIO3–HIO2 process molecular level using density functional theory (DFT) Atmospheric Cluster Dynamics Code (ACDC). Our results show that MSA can form stable clusters with HIO3 HIO2 jointed via hydrogen bonds, halogen electrostatic attraction after proton transfer HIO2. Thermodynamically, clustering occur nearly without free-energy barrier, following HIO2–MSA binary HIO3–HIO2–MSA ternary pathway. Furthermore, our considering will significantly enhance calculated rate HIO3–HIO2-based cluster formation, up 104-fold cold regions containing rich scarce iodine, such polar Ny-Ålesund Marambio. Thus, proposed more efficient mechanism provide theoretical evidence for explaining frequent intensive bursts particles.

Language: Английский

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A Surprisingly High Enhancing Potential of Nitric Acid in Sulfuric Acid–Methylamine Nucleation

Atmosphere, Journal Year: 2024, Volume and Issue: 15(4), P. 467 - 467

Published: April 10, 2024

Nitric acid (NA) has recently been found to enhance sulfuric (SA)-driven new particle formation (NPF) at low temperatures (≤240 K). However, studies on the role of NA in atmospheric NPF remain limited. Herein, we explored enhancement effect binary SA–methylamine (MA) nucleation by investigating mechanism and kinetics (NA)x(SA)y(MA)z (0 ≤ x, 0 y, x + y 3, z 3) clusters using quantum chemical calculations cluster dynamics simulations. We that mixed ternary NA-SA-MA have lower evaporation rates compared corresponding NA-SA–dimethylamine (DMA) NA-SA–ammonia (A) clusters, indicating stronger binding ability with respect SA-MA clusters. At conditions (T ≥ 278.15 K), can rate about six orders magnitude, demonstrating a surprisingly high enhancing potential. Moreover, acts as an important participant growth pathways system, opposed “bridging” previously studied NA-SA-A system. This study proposes first case efficiently SA–amine ambient temperature, suggesting larger impact than expected.

Language: Английский

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The vital role of sulfuric acid in iodine oxoacids nucleation: impacts of urban pollutants on marine atmosphere

Environmental Research Letters, Journal Year: 2023, Volume and Issue: 19(1), P. 014076 - 014076

Published: Dec. 28, 2023

Abstract The nucleation of iodic acid (HIO 3 ) and iodous 2 play a significant role in marine new particle formation (NPF) events. However, the inability to explain intensive NPF bursts polluted coasts indicates participation potential precursors. Herein, we identified novel mechanism HIO –HIO system enhanced by urban pollutant sulfuric (H SO 4 ). We found that H could largely enhance cluster rates ( J , cm −3 s −1 system, especially high [H ] regions near emission sources. –H performs better match than with observational polar regions, such as Zhejiang Marambio. Moreover, -involved is realized without Gibbs free energy barrier dominate broadly rich scarce iodine concentrations. These findings may help some missing fluxes particles emphasize impact components on processes.

Language: Английский

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The driving effects of common atmospheric molecules for formation of clusters: the case of sulfuric acid, nitric acid, hydrochloric acid, ammonia, and dimethylamine

Environmental Science Atmospheres, Journal Year: 2023, Volume and Issue: 3(11), P. 1585 - 1600

Published: Jan. 1, 2023

Secondary aerosols form from gas-phase molecules that create prenucleation complexes, which grow to aerosols. Understanding how secondary in the atmosphere is essential for a better understanding of global warming.

Language: Английский

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Adsorption Dynamics of Heavy Oil Droplets on Silica: Effect of Asphaltene Anionic Carboxylic

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 133, P. 108880 - 108880

Published: Oct. 10, 2024

Language: Английский

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Rapid iodine oxoacid nucleation enhanced by dimethylamine in broad marine regions

Atmospheric chemistry and physics, Journal Year: 2024, Volume and Issue: 24(10), P. 5823 - 5835

Published: May 22, 2024

Abstract. Recent experiments have revealed a vital nucleation process of iodic acid (HIO3) and iodous (HIO2) under marine boundary layer conditions. However, HIO3–HIO2 may not effectively drive the observed rapid new particle formation (NPF) in certain coastal regions influenced by urban air masses. Dimethylamine (DMA) is promising basic precursor to enhance considering its strong ability stabilize acidic clusters wide distribution atmosphere, while role remains unrevealed. Hence, method combining quantum chemical calculations Atmospheric Cluster Dynamics Code (ACDC) simulations was utilized study HIO3–HIO2–DMA process. We found that DMA can preferentially accept proton from HIO3 as most stable configurations clusters. Kinetically, participation cluster pathways iodine oxoacid system could be significant at 10−1 1 pptv level [DMA]. Furthermore, rates polar near sources more than 103-fold. Compared classical mechanism, mechanism exhibits ability, worthy consideration rich amine sources. The newly proposed ternary might provide an explanation for some missing fluxes atmospheric particles.

Language: Английский

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