Entropy 2013, 15(4), 1232-1246; doi:10.3390/e15041232

Molecular Dynamics Simulations on Evaporation of Droplets with Dissolved Salts

Received: 6 January 2013; in revised form: 18 March 2013 / Accepted: 18 March 2013 / Published: 8 April 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

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