Use of ab initio m ethods to predict e xcess mol ar enthalpies by using therm odynamic s models for binary mixture of aceto nitrile + w ater

An im portant ch allenge in applied ther modynamic is the pred iction of m ixture properties witho ut the use of any exp erimental data [۱]. In this study ab initio qu antummechanic methods are used to comp ute intermolecular interaction e nergies by determinin g the minim um-energy in all configurations between pairs of moleculesin the cluster. The comp uted interaction energy were used to predict excess molar e nthalpies of binary mixt ure of aceton itrile and water by usin g NRTL and Wilson models.

کلیدواژه ها:

Excess molar enthalpies ، gaussia n۰۳ ، NRTL and Wilson mode l ، aceton itrile and w ater.