Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes.

Key Features

* This book presents the latest developments in computational modelling for thermodynamic property estimation. * It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.


Researchers and practitioners within industry and academia working in areas of (Physical) Chemistry and Chemical Engineering.

Table of Contents

PART I. Introduction to Computer Aided Property Estimation. Computer aided property estimation (Rafiqul Gani, G.M. Kontogeorgis).
Role of properties and their models in process and product design (Rafiqul Gani, J.P. O' Connell).

PART II. Models for Properties.
Pure component property estimation: Models and databases (Jorge Marerro, Rafiqul Gani).
Models for liquid phase activity coefficients-UNIFAC (Jens Abildskov et al.).
Equations of state with emphasis on excess Gibbs energy mixing rules (E.C. Voutsas et al.).
Association models &dashv The CPA equation of state (G.M. Kontogeorgis).
Models for polymer solutions (G.M. Kontogeorgis).
Property estimation for electrolyte systems (M.L. Pinsky, Kiyoteru Takano). Diffusion in multicomponent mixtures (A. Shapiro et al.). Modelling of phase equilibria in systems with organic solid solutions (Joao Coutinho et al.).
An introduction to modeling of gas hydrates (E. Hendriks, H. Meijer).

Part III: Application of property models and databases.
Molecular simulation of phase equilibria for industrial applications (I.G. Economou).
Property models in computation of phase equilibria (Rafiqul Gani, G.M. Kontogeorgis).
Application of property models in chemical product design (G.M. Kontogeorgis et al.).
Computational algorithms for electrolyte system properties (Rafiqul Gani, Kiyoteru Takano).

PART IV: Challenges and Opportunities.
Challenges and Opportunities for Property Modelling (G.M. Kontogeorgis, Rafiqul Gani).


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© 2004
Elsevier Science
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About the editors


@qu: The book provides very useful descriptions and discussions on selected property estimation methods, including illustrative examples. The editors value the importance of experimental data which are needed to validate estimation methods and to develop better and more versatile models. @source: CEABA/Vtb (2005), Prof. Dr. R. Dohrn