Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT
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Date
2015-10-04
Publication Type
Journal Article
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no
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Abstract
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. © 2015 Elsevier Ltd.
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Publication status
published
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Journal / series
Volume
81
Pages / Article No.
278 - 287
Publisher
Elsevier
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Edition / version
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Software
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Date collected
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Subject
Integrated fluid and process design; Computer-aided molecular design; PC-SAFT
Organisational unit
09696 - Bardow, André / Bardow, André