Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT

Lampe, M., Stavrou, M., Schilling, J., Sauer, E., Gross, J. and Bardow, A. (2015) Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT. Computers and Chemical Engineering, 81, pp. 278-287. (doi: 10.1016/j.compchemeng.2015.04.008)

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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.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Gross, Professor Joachim
Authors: Lampe, M., Stavrou, M., Schilling, J., Sauer, E., Gross, J., and Bardow, A.
College/School:College of Medical Veterinary and Life Sciences > Institute of Neuroscience and Psychology
Journal Name:Computers and Chemical Engineering
Publisher:Elsevier
ISSN:0098-1354
ISSN (Online):1873-4375
Published Online:17 April 2015

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