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Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT
Ist Teil von
Computers & chemical engineering, 2015-10, Vol.81, p.278-287
Ort / Verlag
Elsevier Ltd
Erscheinungsjahr
2015
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
•A framework for the integrated design of fluids and processes is presented.•Computer-aided molecular design based on group-contribution PC-SAFT (GPC-SAFT).•Designed fluids are assessed with a process-level objective function.•We demonstrate the proposed approach in two important areas of fluid design.
Computer-aided molecular design allows generating novel fluids fulfilling a set of target properties. An integrated design of fluid and process directly employs a process-based objective function. In this work, we solve the integrated process and fluid design problem using the continuous-molecular targeting computer-aided molecular design (CoMT–CAMD) framework. CoMT–CAMD exploits the molecular picture underlying the PC-SAFT equation of state. In the simultaneous optimization of process and fluid, relaxed pure component parameters allow for an efficient optimization. The result is a hypothetical optimal target fluid. In previous work, fluids showing similar performance as the target fluid were obtained from a mapping onto a database. Here, we integrate computer-aided molecular design to realize the actual design of novel fluids. The resulting method for fluid design is based on a group-contribution method for the PC-SAFT parameters (GPC-SAFT) and applied to the design of working fluids for Organic Rankine cycles and solvents for CO2 capture.