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

Jonas Elm; Daniel Ayoubi; Morten Engsvang; Andreas Buchgraitz Jensen; Yosef Knattrup; Jakub Kubečka; Conor J. Bready; Vance R. Fowler; Shannon E. Harold; Olivia M. Longsworth; George C. Shields

doi:10.1002/wcms.1662

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

Jonas Elm^*, Daniel Ayoubi, Morten Engsvang, Andreas Buchgraitz Jensen, Yosef Knattrup, Jakub Kubečka, Conor J. Bready, Vance R. Fowler, Shannon E. Harold, Olivia M. Longsworth, George C. Shields^*

^*Corresponding author for this work

Department of Chemistry
iCLIMATE Aarhus University Interdisciplinary Centre for Climate Change - iCLIMATE Aarhus University Interdisciplinary Centre for Climate Change, Langelandsgade

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Review › Research › peer-review

Abstract

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

Original language	English
Article number	e1662
Journal	Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume	13
Issue	5
Number of pages	43
ISSN	1759-0876
DOIs	https://doi.org/10.1002/wcms.1662
Publication status	Published - Sept 2023

Keywords

atmospheric aerosols
atmospheric organic clusters
prenucleation complexes
quantum chemistry
sulfuric acid

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10.1002/wcms.1662Licence: CC BY-NC-ND

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Elm, J., Ayoubi, D., Engsvang, M., Jensen, A. B., Knattrup, Y., Kubečka, J., Bready, C. J., Fowler, V. R., Harold, S. E., Longsworth, O. M., & Shields, G. C. (2023). Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review. Wiley Interdisciplinary Reviews: Computational Molecular Science, 13(5), Article e1662. https://doi.org/10.1002/wcms.1662

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title = "Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review",

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

keywords = "atmospheric aerosols, atmospheric organic clusters, prenucleation complexes, quantum chemistry, sulfuric acid",

author = "Jonas Elm and Daniel Ayoubi and Morten Engsvang and Jensen, {Andreas Buchgraitz} and Yosef Knattrup and Jakub Kube{\v c}ka and Bready, {Conor J.} and Fowler, {Vance R.} and Harold, {Shannon E.} and Longsworth, {Olivia M.} and Shields, {George C.}",

year = "2023",

month = sep,

doi = "10.1002/wcms.1662",

language = "English",

volume = "13",

journal = "Wiley Interdisciplinary Reviews: Computational Molecular Science",

issn = "1759-0876",

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Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review. / Elm, Jonas; Ayoubi, Daniel; Engsvang, Morten et al.
In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 13, No. 5, e1662, 09.2023.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Review › Research › peer-review

TY - JOUR

T1 - Quantum chemical modeling of organic enhanced atmospheric nucleation

T2 - A critical review

AU - Elm, Jonas

AU - Ayoubi, Daniel

AU - Engsvang, Morten

AU - Jensen, Andreas Buchgraitz

AU - Knattrup, Yosef

AU - Kubečka, Jakub

AU - Bready, Conor J.

AU - Fowler, Vance R.

AU - Harold, Shannon E.

AU - Longsworth, Olivia M.

AU - Shields, George C.

PY - 2023/9

Y1 - 2023/9

N2 - Aerosol particles are important for our global climate, but the mechanisms and especially the relative importance of various vapors for new particles formation (NPF) remain uncertain. Quantum chemical (QC) studies on organic enhanced nucleation has for the past couple of decades attracted immense attention, but very little remains known about the exact organic compounds that potentially are important for NPF. Here we comprehensively review the QC literature on atmospheric cluster formation involving organic compounds. We outline the potential cluster systems that should be further investigated. Cluster formation involving complex multi-functional organic accretion products warrant further investigations, but such systems are out of reach with currently applied methodologies. We suggest a “cluster of functional groups” approach to address this issue, which will allow for the identification of the potential structure of organic compounds that are involved in atmospheric NPF. This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Software > Quantum Chemistry Theoretical and Physical Chemistry > Thermochemistry Molecular and Statistical Mechanics > Molecular Interactions.

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

KW - atmospheric aerosols

KW - atmospheric organic clusters

KW - prenucleation complexes

KW - quantum chemistry

KW - sulfuric acid

U2 - 10.1002/wcms.1662

DO - 10.1002/wcms.1662

M3 - Review

AN - SCOPUS:85158840125

SN - 1759-0876

VL - 13

JO - Wiley Interdisciplinary Reviews: Computational Molecular Science

JF - Wiley Interdisciplinary Reviews: Computational Molecular Science

IS - 5

M1 - e1662

ER -

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

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