(339a) Fast, Efficient & Reliable Chemical Properties Estimation through a New Class of Software Tools

Chemical properties are needed for both product and process design. In process design, chemical properties are used to determine the process conditions (temperature, pressure, and/or composition) that match the design objectives. In chemical product design, the reverse problem of properties calculation is performed, that is, for a given set of desired properties, the molecular structures or their mixtures that match the properties are identified. Also, both in process and product evaluation, property models and associated databases play an important role in process and product simulations as the models used in these simulations, need to use a large collection of property models. Therefore, the knowledge of physical and thermodynamic properties is a basic requirement for performing tasks related to process design, simulation, and optimization as well as design of chemicals-based products.

While use of experimental property values is desirable, laboratory measurements may be time consuming, expensive, and, in many cases, it is not practically feasible to perform the necessary experiments because of reasons of safety and/or chemical stability. Therefore, the focus has been to develop property models and tools that can reliably estimate the needed chemical properties, reliably and efficiently. For this reason, ProCAPE, a toolbox for property estimation as well as data search has been developed to provide an integrated platform to support various process-product related computer-aided applicationsProCAPE contains nine toolboxes with specific functions: Model Generation for new models, Property Model tuning, Molecular structure analysis, Database Manager for search and retrieve, Property Estimation for Pure compounds, Property Estimation for mixtures (Organic chemical systems, Electrolyte systems, Reactive systems and Solid-solvent analysis) covering VLE, LLE, SLE phase behaviour. In addition, an online tool called Properties on Demand, offering database search for properties of organic chemicals and prediction of pure component properties is available (free of charge through the internet). The models include regressed correlations, cubic and non-cubic equations of state, excess Gibbs energy-based models, group-contribution (GC) based property models, sigma-profile based phase equilibrium calculation options and many more. Also, special GC-based property models for lipids, ionic liquid and amino-acids are also available along with a large collection of data. The molecular structure analysis tool gives the groups and connectivity indexes that represent the structure of any user-specified molecule. The model generation tool helps to test, implement and data to the model library any new property model of interest.

The presentation will highlight the software structure, the main features of ProCAPE and use of these features in many product-process related applications. The software is free for use through a remote-connection.