CIESC Journal

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ON THE POSSIBILITY OF PREDICTING PHASE EQUILIBRIA FROM MOLECULAR STRUCTURE

AAGE FREDENSLUND; PETER RASMUSSEN   

  1. Instituttet for Kemiteknik, The Technical University of Denmark, DK-2800 Lyngby, Denmark

  • 收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:1989-06-28 发布日期:1989-06-28
  • 通讯作者: AAGE FREDENSLUND

ON THE POSSIBILITY OF PREDICTING PHASE EQUILIBRIA FROM MOLECULAR STRUCTURE

AAGE FREDENSLUND; PETER RASMUSSEN   

  1. Instituttet for Kemiteknik, The Technical University of Denmark, DK-2800 Lyngby, Denmark
  • Received:1900-01-01 Revised:1900-01-01 Online:1989-06-28 Published:1989-06-28
  • Contact: AAGE FREDENSLUND

摘要: The abvent of the ASOG and UNIFAC group-contribution methods for the prediction of activity coefficients approximately 15 years ago was a significant boost to the ability of chemical engineers to model chemical processes. This paper reviews the status and recent progress in the group-contribution approach to predicting liquid-phase activity coefficients.Several different types of liquid mixtures arc considered: non electrolyte mixtures with normal-boiling components; mixtures with dissolved gases; mixtures with polymers; and mixtures including strong electrolytes. It is concluded that in recent years much progress has been made in the development of group-contribution models for the prediction of activity coefficients. It is in addition shown that combining activity coefficient models with equations of state renders the group-contribution approach applicable also to the highpressure region.Due to space limitation, this review emphasizes UNIFAC and related models.

Abstract: The abvent of the ASOG and UNIFAC group-contribution methods for the prediction of activity coefficients approximately 15 years ago was a significant boost to the ability of chemical engineers to model chemical processes. This paper reviews the status and recent progress in the group-contribution approach to predicting liquid-phase activity coefficients.Several different types of liquid mixtures arc considered: non electrolyte mixtures with normal-boiling components; mixtures with dissolved gases; mixtures with polymers; and mixtures including strong electrolytes. It is concluded that in recent years much progress has been made in the development of group-contribution models for the prediction of activity coefficients. It is in addition shown that combining activity coefficient models with equations of state renders the group-contribution approach applicable also to the highpressure region.Due to space limitation, this review emphasizes UNIFAC and related models.