Cargando…
Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water–Organic Clusters Near the Critical Size for Atmospheric New Particle Formation
[Image: see text] Interactions between water and organic molecules in sub-4 nm clusters play a significant role in the formation and growth of secondary organic aerosol (SOA) particles. However, a complete understanding of the relevant water microphysics has not yet been achieved due to challenges i...
Autores principales: | , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483925/ https://www.ncbi.nlm.nih.gov/pubmed/37607019 http://dx.doi.org/10.1021/acs.est.2c09627 |
_version_ | 1785102491276279808 |
---|---|
author | Li, Xiaohan Bourg, Ian C. |
author_facet | Li, Xiaohan Bourg, Ian C. |
author_sort | Li, Xiaohan |
collection | PubMed |
description | [Image: see text] Interactions between water and organic molecules in sub-4 nm clusters play a significant role in the formation and growth of secondary organic aerosol (SOA) particles. However, a complete understanding of the relevant water microphysics has not yet been achieved due to challenges in the experimental characterization of soft nuclei. Here, we use molecular dynamics simulations to study the phase-mixing states, surface tension, water activity, and water accommodation coefficient of organic–water clusters representative of freshly nucleated SOA particles. Our results reveal large deviations from the behavior expected based on continuum theories. In particular, the phase-mixing state has a strong dependence on cluster size; surface tension displays a minimum at a specific organic–water mass ratio (m(org)/m(w) ∼ 4.5 in this study) corresponding to a minimum inhibition of droplet nucleation associated with the Kelvin effect; and the water accommodation coefficient increases by a factor of 2 with nanocluster hygroscopic growth, in agreement with recent experimental studies. Overall, our results yield parametric relations for water microphysical properties in sub-4 nm clusters and provide insight into the role of water in the initial stages of SOA nucleation and growth. |
format | Online Article Text |
id | pubmed-10483925 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-104839252023-09-08 Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water–Organic Clusters Near the Critical Size for Atmospheric New Particle Formation Li, Xiaohan Bourg, Ian C. Environ Sci Technol [Image: see text] Interactions between water and organic molecules in sub-4 nm clusters play a significant role in the formation and growth of secondary organic aerosol (SOA) particles. However, a complete understanding of the relevant water microphysics has not yet been achieved due to challenges in the experimental characterization of soft nuclei. Here, we use molecular dynamics simulations to study the phase-mixing states, surface tension, water activity, and water accommodation coefficient of organic–water clusters representative of freshly nucleated SOA particles. Our results reveal large deviations from the behavior expected based on continuum theories. In particular, the phase-mixing state has a strong dependence on cluster size; surface tension displays a minimum at a specific organic–water mass ratio (m(org)/m(w) ∼ 4.5 in this study) corresponding to a minimum inhibition of droplet nucleation associated with the Kelvin effect; and the water accommodation coefficient increases by a factor of 2 with nanocluster hygroscopic growth, in agreement with recent experimental studies. Overall, our results yield parametric relations for water microphysical properties in sub-4 nm clusters and provide insight into the role of water in the initial stages of SOA nucleation and growth. American Chemical Society 2023-08-22 /pmc/articles/PMC10483925/ /pubmed/37607019 http://dx.doi.org/10.1021/acs.est.2c09627 Text en © 2023 American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Li, Xiaohan Bourg, Ian C. Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water–Organic Clusters Near the Critical Size for Atmospheric New Particle Formation |
title | Phase State, Surface
Tension, Water Activity, and
Accommodation Coefficient of Water–Organic Clusters Near the
Critical Size for Atmospheric New Particle Formation |
title_full | Phase State, Surface
Tension, Water Activity, and
Accommodation Coefficient of Water–Organic Clusters Near the
Critical Size for Atmospheric New Particle Formation |
title_fullStr | Phase State, Surface
Tension, Water Activity, and
Accommodation Coefficient of Water–Organic Clusters Near the
Critical Size for Atmospheric New Particle Formation |
title_full_unstemmed | Phase State, Surface
Tension, Water Activity, and
Accommodation Coefficient of Water–Organic Clusters Near the
Critical Size for Atmospheric New Particle Formation |
title_short | Phase State, Surface
Tension, Water Activity, and
Accommodation Coefficient of Water–Organic Clusters Near the
Critical Size for Atmospheric New Particle Formation |
title_sort | phase state, surface
tension, water activity, and
accommodation coefficient of water–organic clusters near the
critical size for atmospheric new particle formation |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483925/ https://www.ncbi.nlm.nih.gov/pubmed/37607019 http://dx.doi.org/10.1021/acs.est.2c09627 |
work_keys_str_mv | AT lixiaohan phasestatesurfacetensionwateractivityandaccommodationcoefficientofwaterorganicclustersnearthecriticalsizeforatmosphericnewparticleformation AT bourgianc phasestatesurfacetensionwateractivityandaccommodationcoefficientofwaterorganicclustersnearthecriticalsizeforatmosphericnewparticleformation |