Physical-chemical properties of pure chemicals and their mixtures play an important role in the design of chemicals based products and the processes that manufacture them. Although, the use of experimental data in design and analysis of chemicals based products and their processes is desirable, they are not always available. Also, it may be too expensive to measure them or it may take too much time. In these situations and when repetitive calculations are involved (as in process simulation), it is useful to have appropriate models to reliably predict the needed properties. A collection of methods tools such as database, property model library, model parameter regression, and, property-model based product-process design will be presented. The database contains pure component and mixture data for a wide range of organic chemicals. The property models are based on the combined group contribution and atom connectivity approach, called the GC-plus approach. This approach has been used to predict single value pure component properties, mixture properties of organic chemicals as well as average properties of polymer repeat units. An important feature of the GC-plus approach is that when a group parameter is missing, the atom connectivity based model is employed to predict the missing group interaction. In this way, a wide application range of the property modeling tool is ensured. Based on the property models, targeted computer-aided techniques have been developed for design and analysis of organic chemicals, polymers, mixtures as well as separation processes. The presentation will highlight the framework (ICAS software) for property modeling, the property models and issues such as prediction accuracy, flexibility, maintenance and updating of the database. Also, application issues related to the use of property modeling tools in design and analysis of chemical product-process design, including biochemical processes will be highlighted.
|Publication status||Published - 2011|
|Event||6th Congresso Brasileiro de Termodinãmica Aplicada : CBTermo 2011 - Salvador, Bahia|
Duration: 1 Jan 2011 → …
|Conference||6th Congresso Brasileiro de Termodinãmica Aplicada : CBTermo 2011|
|Period||01/01/2011 → …|