Computer aided design of sustainable industrial processes

Computer simulation has been used by the chemical industry, for several decades, as a decision support tool. The possibility of analyzing and optimizing a chemical process is one of the advantages offered by such a tool. The present thesis deals with the description of a methodology to quantify the environmental impact of a chemical or a biochemical process. The methodology, integrated and implemented in the Process Sustainability Prediction (PSP) Framework, can be taken into account in the early stages of new plants design, or, it can be applied to the existing plants. To be effective, the proposed software should be based on international standard, so that the connection to any commercial process simulator would be possible. For this reason, PSP Framework has been developed using the CAPE OPEN(CO) standard. Beside the CO Modules, PSP contains also a toxicological database and a set of software modules for post-processing the information from the process simulator software. Representative chemical processes examples are presented in order to validate PSP methodology. The thesis contains also molecular modelling techniques for toxicological data prediction (which are inserted in the database). Different molecular modelling methods are proposed in order to estimate the environmental impact categories. Representative examples are reported in the present research work.