Coarse-Grained Simulations of Freezing Behavior of Water-NaCl Mixtures
کد مقاله : 1021-PHYSCHEM20
سید محمود فاطمی ششده *1، معصومه فروتن2
2استاد شیمی فیزیک دانشکده شیمی دانشگاه تهران
چکیده مقاله:
We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For this system, the freezing behavior of water molecules was studied using some qualities such as density, total energy, and radial distribution function. For the water-salt mixture, the equilibrium freezing temperature depression observed in the simulations was well consistent with the experimental data. The plots of the total energy versus time shows the freezing point of water-salt mixture was 265 K that is 9 K less than the freezing point of pure water. The reduction of freezing point is in very good agreement with the experimental freezing point.
کلیدواژه ها:
Coarse-grained model; Nanoscale; Freezing point; Water-salt mixture.
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