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6 Introduction not considered in the initial screening step. This drawback can be successfully addressed through the use of Computer Aided Molecular Design (CAMD) in conjunction with process optimization methods. CAMD tools utilize a database containing a few chemical groups that are used to generate and search a vast number of conventional or novel molecular structures to identify those molecules that offer the best performance with respect to the properties of interest [13]. This tool has been widely used in process and chemical industries. However its application to ORC has been mainly restricted to few research papers [5], [13], [14], [15]. Even in the CAMD method, the process optimisation and the pre-selection of working fluid candidates are decoupled. Bardow et. al [16] proposed a new route towards CAMD and its application to ORC was demonstrated by Lampe et.al.[5]. The aim of this work, documented in this report, is to develop a software tool which si- multaneously optimizes the energy conversion process and selects the optimum working fluid for a given heat source. This tool is based on a framework that uses a Continuous Molec- ular Targeting approach to CAMD (CoMT-CAMD) which allows for an integrated working fluid and system design [5, 16]. The steady-state process is simulated with an in-house pro- gram for thermodynamic analysis and optimization of energy conversion systems [8]. The system model includes a simple design model of a radial turbine by using non-dimensional parameters [17] and a pinch point analysis model for the heat exchangers. Given constrained operating conditions, the ORC system is optimized simultaneously with the molecular param- eters defining the fluid equation of state, the PCP-SAFT thermodynamic model [18][19]. This thermodynamic model provides an accurate description of actual fluids. The optimization is done in a state-of-the-art suite [20]. The working fluid is selected by comparing the optimized molecular parameters to the ones of real fluids. The procedure has been preliminarily tested using as an example the specifications of a waste heat recovery ORC turbogenerator for truck engines [21]. The choice of the working fluid is restricted to siloxanes in the scope of this thesis. Once a sufficiently detailed and accurate molecular model is available, the scope of the tool can be extended to other fluids with detailed component models. 1-3 Thesis Outline Chapter 2 presents the background literature review on the CAMD and CoMT-CAMD methods. Possible candidates for working fluids have also been described. The chapter ends with a literature review on the application of ORC to automotive heat recovery. Chapter 3 presents the design on the software framework based on the CoMT-CAMD. A description of the thermodynamic model has been presented. The ORC system modeled in Cycle-Tempo has been described. The chapter proceeds onto a description of the preliminary turbine design model which has been implemented into Cycle-Tempo and the optimization algorithm and its implementation into this tool. The chapter concludes with an illustration of software architecture and the relationship between each component of the tool. The report proceeds onto Chapter 4 in which the simulations performed are described and the results are presented and discussed. Conclusions are drawn and recommendations are presented in Chapter 5. Akshay Hattiangadi Master of Science ThesisPDF Image | Working Fluid Design for Organic Rankine Cycle
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