The New Jersey Institute of Technology's
Electronic Theses & Dissertations Project

Title:	Evaluation of UNIFAC group interaction parameters usijng properties based on quantum mechanical calculations
Author:	Kim, Hansan
View Online:	njit-etd2005-051 (xii, 66 pages ~ 3.1 MB pdf)
Department:	Department of Chemical Engineering
Degree:	Master of Science
Program:	Chemical Engineering
Document Type:	Thesis
Advisory Committee:	Knox, Dana E. (Committee chair) Huang, Michael Chien-Yueh (Committee member) Tomkins, R. P. T. (Committee member)
Date:	2005-05
Keywords:	Atoms in molecules theory Quantum mechanics Computational chemistry Molecular properties Intermolecular interactions
Availability:	Unrestricted
Abstract:	Current group-contribution methods such as ASOG and UNIFAC are widely used for approximate estimation of mixture behavior but unable to distinguish between isomers. Atoms in Molecules (AIM) theory can solve these problems by using quantum mechanics and computational chemistry to compute atomic contributions to molecular properties and to intermolecular interactions. Rigorously defined properties available through AIM theory and new functional group definitions are used for the UNIFAC model to predict the behavior of various mixtures. Results are presented for various mixtures with nine regressed global parameters to optimize model's predictive capability. The results are also compared to analogous results for the Knox model.