(180b) A Novel Computer-Aided Model-Based Tool for Chemical Product Design
In this work, the development of a systematic model-based framework for product design and evaluation, implemented in a new product design simulator called ProCAPD is presented. The chemical product simulator works in the same way as a chemical process simulator, but has additional features. Like a process simulator, the chemical product simulator is able to perform calculations on the specified product. Instead of the process flowsheet, the product molecular structure (in the case of a single molecule) or a mixture of molecules is given as input. Analogous to the process conditions, the product application conditions are specified and similar to the mass and energy balance calculations in the process simulator, the properties-functions of the product are calculated. Like the contents of the process simulator, the product simulator needs a database of chemicals and properties, a library of models, numerical routines to solve mathematical problems as well as various calculation options. Also, like the process simulator, the product simulator comes with a user-interface to describe the problems and to obtain the simulation results.
In order to make the chemical product simulator versatile with a wide range of applications, it includes a suite of a built-in knowledge base that has a suit of databases containing properties of different classes of chemicals (lipids, solvents, aroma, polymers, cosmetics, etc.) and blended products (gasoline, jet-fuels, lubricants, hair spray, etc.). It can calculate 55 pure component properties (such as critical properties, acentric factor and solubility parameter) and 10 functional properties (such as vapor pressure, liquid viscosity, and surface tension) and includes databases covering more than 24,000 compounds. Also, it has models for phase equilibria predictions such as UNIQUAC, UNIFAC, NRTL and PC-SAFT. It has special model parameters and data for lipids and ionic liquids. Transport related properties and new interaction parameters for a UNIFAC model for lipids systems have also been incorporated. These features together allow the design of a very wide range chemical-based products. The large amount of data, models and calculation-algorithms are managed through a specially developed ontology. All these capabilities are based on the prototype tool developed by Kalakul et al. (2017) .
The presentation will highlight the software architecture, the implemented computer aided methods-tools and the scope-significance will be illustrated through new chemical product design-evaluation applications.
 M. Hill, 2009. Chemical Product Engineering â The third paradigm, Computer & Chemical Engineering, 33(5), 947-953.
 R. Gani, 2004, Chemical Product Design: Challenges & Opportunities, Computers and Chemical Engineering, 28, 2441-2457.
 S. Kalakul, S. Cignitti, L. Zhang, R. Gani, 2017, Chapter 3 â VPPD-Lab: The Chemical Product Simulator, Tools For Chemical Product Design, Computer Aided Chemical Engineering, 39, 61-94