The application of machine learning to air pollution research: A bibliometric analysis

Ecotoxicology and Environmental Safety, Год журнала: 2023, Номер 257, С. 114911 - 114911

Опубликована: Апрель 15, 2023

Machine learning (ML) is an advanced computer algorithm that simulates the human process to solve problems. With explosion of monitoring data and increasing demand for fast accurate prediction, ML models have been rapidly developed applied in air pollution research. In order explore status applications research, a bibliometric analysis was made based on 2962 articles published from 1990 2021. The number publications increased sharply after 2017, comprising approximately 75% total. Institutions China United States contributed half all with most research being conducted by individual groups rather than global collaborations. Cluster revealed four main topics application ML: chemical characterization pollutants, short-term forecasting, detection improvement optimizing emission control. rapid development algorithms has capability characteristics multiple analyze reactions their driving factors, simulate scenarios. Combined multi-field data, are powerful tool analyzing atmospheric processes evaluating management quality deserve greater attention future.

Язык: Английский

---

Enhancement of Atmospheric Nucleation Precursors on Iodic Acid-Induced Nucleation: Predictive Model and Mechanism

Environmental Science & Technology, Год журнала: 2023, Номер 57(17), С. 6944 - 6954

Опубликована: Апрель 21, 2023

Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF) in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance IA-induced NPF remains limited. The unique halogen bond (XB)-forming capacity IA makes it difficult to evaluate enhancing potential (EP) target compounds on based widely studied sulfuric systems. Herein, we employed three-step procedure EP nucleation precursors NPF. First, evaluated 63 by simulating free energies (ΔG) IA-containing dimer clusters. Among all clusters, 44 contained XBs, demonstrating that XBs are frequently formed. Based calculated ΔG values, quantitative structure–activity relationship model was developed evaluating other precursors. Second, amines and O/S-atom-containing acids were found have high EP, with diethylamine (DEA) yielding highest combining both concentration considered Finally, studying larger (IA)1–3(DEA)1–3 IA-DEA system merely 0.1 ppt (2.5×106 cm–3) DEA yields comparable rates IA–iodous system.

Язык: Английский

---

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

Wiley Interdisciplinary Reviews Computational Molecular Science, Год журнала: 2023, Номер 13(5)

Опубликована: Май 9, 2023

Abstract Aerosol particles are important for our global climate, but the mechanisms and especially relative importance of various vapors new formation (NPF) remain uncertain. Quantum chemical (QC) studies on organic enhanced nucleation has past couple decades attracted immense attention, very little remains known about exact compounds that potentially NPF. Here we comprehensively review QC literature atmospheric cluster involving compounds. We outline potential systems should be further investigated. Cluster complex multi‐functional accretion products warrant investigations, such out reach with currently applied methodologies. suggest a “cluster functional groups” approach to address this issue, which will allow identification structure involved in This article is categorized under: Theoretical Physical Chemistry > Reaction Dynamics Kinetics Software Thermochemistry Molecular Statistical Mechanics Interactions

Язык: Английский

---

Mapping atmospheric ammonia, alkylamines and their particulate partners in PM2.5 over the Northwest Pacific using an Ambient Ion Monitor – Ion Chromatograph (1) - residual origin, artifact reaction and signal extraction

Atmospheric Environment, Год журнала: 2025, Номер unknown, С. 121071 - 121071

Опубликована: Янв. 1, 2025

Язык: Английский

---

Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid

Chemical Physics Reviews, Год журнала: 2023, Номер 4(3)

Опубликована: Сен. 1, 2023

Atmospheric molecular cluster formation is the first stage toward aerosol particle formation. Despite intensive progress in recent years, relative role of different vapors and mechanisms for forming clusters still not well-understood. Quantum chemical (QC) methods can give insight into thereby yield information about potentially relevant compounds. Here, we summarize QC literature on clustering involving species such as sulfuric acid, methanesulfonic nitric acid. The importance iodine iodous acid (HIO2) iodic (HIO3) atmospheric an emerging topic, critically review our view how to future. We outline machine learning (ML) be used enhance configurational sampling, leading a massive increase compositions that modeled. In future, ML-boosted could allow us comprehensively understand complex with multiple pathways, one step closer implementing accurate models.

Язык: Английский

---

The role of hydration in atmospheric salt particle formation

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(10), С. 7394 - 7400

Опубликована: Янв. 1, 2023

New-particle formation from condensable acid and base molecules is a ubiquitous phenomenon in the atmosphere. The role of water salt particle not fully understood as it can stabilize or destabilize cluster structures, which leads to non-linear effects on dynamics. In studied systems, increased relative humidity enhance for up four orders magnitude case nitric acid, but also slightly reduce cases sulfuric methanesulfonic acid. As effect varies many depending molecules, neglecting hydration using same value different systems may introduce remarkable inaccuracies large-scale models.

Язык: Английский

---

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

Journal of Geophysical Research Atmospheres, Год журнала: 2025, Номер 130(8)

Опубликована: Апрель 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

Язык: Английский

---

Atmospheric Amines: Advances in Analytical Techniques, Emission Inventories, Regional Pollution, and Roles in New Particle Formation

Current Pollution Reports, Год журнала: 2025, Номер 11(1)

Опубликована: Июнь 3, 2025

Язык: Английский

---

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

Atmospheric chemistry and physics, Год журнала: 2024, Номер 24(7), С. 3989 - 4000

Опубликована: Апрель 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.

Язык: Английский

---

The driving effects of common atmospheric molecules for formation of prenucleation clusters: the case of sulfuric acid, formic acid, nitric acid, ammonia, and dimethyl amine

Environmental Science Atmospheres, Год журнала: 2022, Номер 2(6), С. 1469 - 1486

Опубликована: Янв. 1, 2022

How secondary aerosols form is critical as aerosols' impact on Earth's climate one of the main sources uncertainty for understanding global warming.

Язык: Английский

---