Molecular dynamics simulations of freezing of water and salt solutions

摘要

Results of extensive molecular dynamics simulations of freezing of neat water and aqueous sodium chloride solutions are reported. The process of water freezing in contact with an ice patch is analyzed at a molecular level and a robust simulation protocol within the employed force field is established. Upon addition of a small amount of NaCl brine rejection from the freezing salt solution is observed and the anti-freeze effect of the added salt is described. (c) 2006 Elsevier B.V. All rights reserved.