Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water-Organic Clusters Near the Critical Size for Atmospheric New Particle Formation

Ian C. Bourg

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Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water-Organic Clusters Near the Critical Size for Atmospheric New Particle Formation

机译：Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water-Organic Clusters Near the Critical Size for Atmospheric New Particle Formation

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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 (morg/mw ~ 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.

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《Environmental Science & Technology: ES&T》 |2023年第35期|13092-13103|共12页
作者
Ian C. Bourg;
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作者单位

Department of Civil and Environmental Engineering, Princeton University, Princeton, New Jersey 08544, United States;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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正文语种英语
中图分类环境科学、安全科学;
关键词
new particle formation; molecular dynamics simulations; water microphysics; mass accommodation coefficient; hygroscopicity; organic aerosol; dicarboxylic acid;

Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water-Organic Clusters Near the Critical Size for Atmospheric New Particle Formation

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