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Molecular Dynamics Simulations on Evaporation of Droplets with Dissolved Salts
State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing 102206, China
Beijing Key Laboratory of Multiphase Flow and Heat Transfer for Low Grade Energy, North China Electric Power University, Beijing 102206, China
Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China.
* Authors to whom correspondence should be addressed.
Received: 6 January 2013; in revised form: 18 March 2013 / Accepted: 18 March 2013 / Published: 8 April 2013
Abstract: Molecular dynamics simulations are used to study the evaporation of water droplets containing either dissolved LiCl, NaCl or KCl salt in a gaseous surrounding (nitrogen) with a constant high temperature of 600 K. The initial droplet has 298 K temperature and contains 1,120 water molecules, 0, 40, 80 or 120 salt molecules. The effects of the salt type and concentration on the evaporation rate are examined. Three stages with different evaporation rates are observed for all cases. In the initial stage of evaporation, the droplet evaporates slowly due to low droplet temperature and high evaporation latent heat for water, and pure water and aqueous solution have almost the same evaporation rates. In the second stage, evaporation rate is increased significantly, and evaporation is somewhat slower for the aqueous salt-containing droplet than the pure water droplet due to the attracted ion-water interaction and hydration effect. The Li+-water has the strongest interaction and hydration effect, so LiCl aqueous droplets evaporate the slowest, then NaCl and KCl. Higher salt concentration also enhances the ion-water interaction and hydration effect, and hence corresponds to a slower evaporation. In the last stage of evaporation, only a small amount of water molecules are left in the droplet, leading to a significant increase in ion-water interactions, so that the evaporation becomes slower compared to that in the second stage.
Keywords: molecular dynamics simulations; evaporation; aqueous droplet; salts
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Wang, B.-B.; Wang, X.-D.; Chen, M.; Xu, J.-L. Molecular Dynamics Simulations on Evaporation of Droplets with Dissolved Salts. Entropy 2013, 15, 1232-1246.
Wang B-B, Wang X-D, Chen M, Xu J-L. Molecular Dynamics Simulations on Evaporation of Droplets with Dissolved Salts. Entropy. 2013; 15(4):1232-1246.
Wang, Bing-Bing; Wang, Xiao-Dong; Chen, Min; Xu, Jin-Liang. 2013. "Molecular Dynamics Simulations on Evaporation of Droplets with Dissolved Salts." Entropy 15, no. 4: 1232-1246.