Structure formation of aqueous electrolyte solutions under extreme conditions by the extended RISM-approach. A possibility of predicting.

In the present study the possibility to use the extended RISM-approach in c onjunction with the modified TIPS-water model for predicting structural pro perties of aqueous electrolyte solutions under extreme conditions thigh pre ssure and high temperatures) is considered. The structural characteristics are computed by the site-site Ornstein-Zemike integral equation in the fram ework of hypernetted chain closure for aqueous LiCl and NaCl solutions with different state parameters. The effect of temperature and pressure on stru cture formation of these systems is under observation during the research. The obtained results are compared with experimental structural work data an d computer simulations for the same objects. The agreement between our data and those available from the literature proves the possibility to use the extended RISM-approach for predicting structural parameters of liquid state systems in state parameter regions, which are problematic for making exper iments. (C) 2001 Elsevier Science B.V. All rights reserved.