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Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation

Synergy between molecules is ubiquitous in atmospheric clusters and significantly affects new particle formation (NPF). Herein, the effects of the synergy between base molecules on the stability and evaporation of MSA–X–Y (MSA = methanesulfonic acid; X, Y = ammonia (A), methylamine (M), or dimethyla...

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Autores principales: Chen, Dongping, Wang, Weina, Li, Danfeng, Wang, Wenliang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9049051/
https://www.ncbi.nlm.nih.gov/pubmed/35498315
http://dx.doi.org/10.1039/c9ra08760e
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author Chen, Dongping
Wang, Weina
Li, Danfeng
Wang, Wenliang
author_facet Chen, Dongping
Wang, Weina
Li, Danfeng
Wang, Wenliang
author_sort Chen, Dongping
collection PubMed
description Synergy between molecules is ubiquitous in atmospheric clusters and significantly affects new particle formation (NPF). Herein, the effects of the synergy between base molecules on the stability and evaporation of MSA–X–Y (MSA = methanesulfonic acid; X, Y = ammonia (A), methylamine (M), or dimethylamine (D)) trimers were investigated via density functional theory (DFT) and the atmospheric clusters dynamic code (ACDC) method. The results show that proton transfer from MSA to X is exothermal and barrierless due to the synergy between X and Y molecules in MSA–X–Y trimers compared with MSA-X dimers. Cyclic hydrogen bonds are a typical characteristic of the stable trimers. Topological analysis using atoms in molecules (AIM) theory indicates that the electron density (ρ) and Laplacian of the electron density (∇(2)ρ) at the bond critical points (BCPs) in the trimers exceed the standard range of hydrogen bonds. The affinity for attaching a Y molecule to the MSA–X dimers and the substitution of Y(1) (Y = A and MA) by Y(2) (Y(2) = MA and DMA) in the MSA–X–Y trimers are thermodynamically spontaneous. In addition, the cyclic stabilization energy of the MSA–X–Y trimers increased as the alkalinities of X and Y increased. The total evaporation rate of the trimers decreased as the alkalinities of X and Y increased. Low temperature and high pressure significantly facilitate the formation of trimers. It is further confirmed that synergy plays an important role in atmospheric NPF events.
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spelling pubmed-90490512022-04-28 Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation Chen, Dongping Wang, Weina Li, Danfeng Wang, Wenliang RSC Adv Chemistry Synergy between molecules is ubiquitous in atmospheric clusters and significantly affects new particle formation (NPF). Herein, the effects of the synergy between base molecules on the stability and evaporation of MSA–X–Y (MSA = methanesulfonic acid; X, Y = ammonia (A), methylamine (M), or dimethylamine (D)) trimers were investigated via density functional theory (DFT) and the atmospheric clusters dynamic code (ACDC) method. The results show that proton transfer from MSA to X is exothermal and barrierless due to the synergy between X and Y molecules in MSA–X–Y trimers compared with MSA-X dimers. Cyclic hydrogen bonds are a typical characteristic of the stable trimers. Topological analysis using atoms in molecules (AIM) theory indicates that the electron density (ρ) and Laplacian of the electron density (∇(2)ρ) at the bond critical points (BCPs) in the trimers exceed the standard range of hydrogen bonds. The affinity for attaching a Y molecule to the MSA–X dimers and the substitution of Y(1) (Y = A and MA) by Y(2) (Y(2) = MA and DMA) in the MSA–X–Y trimers are thermodynamically spontaneous. In addition, the cyclic stabilization energy of the MSA–X–Y trimers increased as the alkalinities of X and Y increased. The total evaporation rate of the trimers decreased as the alkalinities of X and Y increased. Low temperature and high pressure significantly facilitate the formation of trimers. It is further confirmed that synergy plays an important role in atmospheric NPF events. The Royal Society of Chemistry 2020-01-31 /pmc/articles/PMC9049051/ /pubmed/35498315 http://dx.doi.org/10.1039/c9ra08760e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Chen, Dongping
Wang, Weina
Li, Danfeng
Wang, Wenliang
Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title_full Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title_fullStr Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title_full_unstemmed Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title_short Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
title_sort atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9049051/
https://www.ncbi.nlm.nih.gov/pubmed/35498315
http://dx.doi.org/10.1039/c9ra08760e
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AT lidanfeng atmosphericimplicationofsynergyinmethanesulfonicacidbasetrimersatheoreticalinvestigation
AT wangwenliang atmosphericimplicationofsynergyinmethanesulfonicacidbasetrimersatheoreticalinvestigation