Infoscience

Journal article

Carbon Density Is an Indicator of Mass Accommodation Coefficient of Water on Organic-Coated Water Surface

The condensational growth of a water droplet follows water vapor accommodation and is described by the mass accommodation coefficient, a. To determine a for droplets coated by straight chain and branched alcohols, we perform molecular dynamics simulations with umbrella sampling and direct impinging. The free energy profiles of water from gas phase to bulk water coated by organic are estimated by the former method. These free energy profiles exhibit a barrier to accommodation in the monolayers containing alcohols with zero and one-level of branching. However, the barrier is not observed for monolayers containing alcohols with two-levels of branching. These profiles and friction coefficients estimated from simulation are used to calculate a from the transition state and Grote-Hynes theory. Results are compared with sticking probabilities estimated from direct impinging simulations, and their differences are interpreted through processes included in each theory. At a low surface coverage of these surface active molecules, the underlying bulk solution is exposed and the resistance to vapor accommodation is reduced. We estimate the carbon density in water surfaces coated by straight-chain alcohols, branched alcohols, and straight-chain fatty acids used in study by Takahama and Russell,(1) and show that this quantity is related monotonically to the mass accommodation coefficient.

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