A Group Contribution Nonrandom Lattice Fluid Equation of State and COSMO-RS
ABSTRACT A group contribution version of a nonrandom lattice fluid (NLF) based equation of state has been used incorporating the conductor-like screening model for real solvents (COSMO-RS) has been developed and evaluated. Group contribution based models are widely used in industrial applications for its convenience and flexibility. Although a number of group contribution models have been proposed, there were certain limitations inherent to those models. Models based on group contribution excess Gibbs free energy are only limited to low pressures and models based on equation of state (EOS) cannot properly describe highly no ideal mixtures including acids without introducing additional modification such as chemical theory. In the present study new a new approach derived from quantum chemistry have been used to calculate necessary group interaction parameters. The COSMO-RS method, based on quantum mechanics, provides a reliable tool for fluid phase thermodynamics. Benefits of the group contribution EOS are the consistent extension to hydrogen-bonded mixtures and the capability to predict polymer solvent equilibria up to high pressures. The authors are confident that with a sufficient parameter matrix the performance of the lattice EOS can be improved significantly.
Alexander Breitholz Wolfgang Arlt Jeong Won Kang Jong Sung Lim Ki-Pung Yoo
Department of Chemical Engineering, Sogang University, Seoul 121-742, Korea Chair of Sep aration Science, Friedrich-Alexander-University, Erlangen 91058, Germany Department of Chemical and Biological Engineering, Korea University, Seoul 136-701, Korea
国际会议
The 5th International Conference on Separation Science and Technology(第五届国际分离科学与技术会议)
北京
英文
2007-10-14（万方平台首次上网日期，不代表论文的发表时间）