Solid–Liquid Equilibrium Behavior and Thermodynamic Analysis of Dibenzoylmethane in Different Pure and Binary Solvent Systems from 278.15 to 318.15 K

2021 ◽  
Author(s):  
Tiantian Tao ◽  
Yumin Liu ◽  
Jiayin Zhang ◽  
Yu Zhou ◽  
Yanbo Liu ◽  
...  
Keyword(s):  
Thermodynamic Analysis ◽  
Binary Solvent ◽  
Liquid Equilibrium ◽  
Equilibrium Behavior ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Solid Liquid

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

2009 ◽  
Vol 87 (7) ◽  
pp. 790-797 ◽  
Author(s):  
Cory C. Pye ◽  
Tom Ziegler ◽  
Erik van Lenthe ◽  
Jaap N. Louwen
Keyword(s):  
Density Functional ◽  
Binary Solvent ◽  
Liquid Equilibrium ◽  
Functional Program ◽  
Screening Model ◽  
Density Fitting ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Fitting In ◽  
Amsterdam Density Functional

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.

Sign in / Sign up

Export Citation Format

Share Document