(548c) Process Simulation Coupled with Economic, Energy and Environmental Indicators As an Eco-Design Tool for Sustainable Products

The sustainable design of novel processes and products requires the estimation of indicators to support decisions makers and investors. The sustainability concept accounts not only environmental issues, but also economic considerations and social aspects, such as the correct management of energy sources. Therefore, an informed selection of the most sustainable process or product to be developed should be based on well-established economic, energetic and environmental indicators. Additionally, they ought to be rather simple to calculate at an early design stage. These indicators frequently draw on data on production processes as well as chemo-physical characteristics that are closely tied to molecular structure. Unfortunately, the majority of the pertinent information for the computation of the indicators is not available experimentally, in the literature, or in the databases employed for the estimation of the indicators during the conceptual design phase of a new product or process. Furthermore, the accuracy of the data possibly present is missing or questionable: consequently, it is necessary to predict the properties of new products and perform material and energy balance for their production processes.

Process simulators have become effective instruments for resolving the material and energy balances for any manufacturing process as well as for energy integration and cost analysis. They are a crucial part of multiscale molecular modeling, along with molecular and mesoscale simulations. They can specifically cope with novel procedures including batch operations, difficult separations, and reactions in the manufacturing of new chemicals. Our purpose is offering a framework for coupling process modeling tools to the primary energy (EROEI), economic (Levelized Cost), and environmental indicators (LCA) to be used for process or product selection. Applications including carbon capture and storage (CCS) from a natural gas power plant, hydrogen production via different methods, LNG produced from various raw materials, and ammonia synthesis via alternative paths will support the adoption of this approach.