Computer-aided molecular design and selection of CO2 capture solvents based on thermodynamics, reactivity and sustainability
File(s)C6ME00049E.PDF.pdf (1003.35 KB)
Accepted version
Author(s)
Type
Journal Article
Abstract
The identification of improved carbon dioxide (CO2) capture solvents remains a challenge due to the vast number of potentially-suitable molecules. We propose an optimization-based computer-aided molecular design (CAMD) method to identify and select, from hundreds of thousands of possibilities, a few solvents of optimum performance for CO2 chemisorption processes, as measured by a comprehensive set of criteria. The first stage of the approach involves a fast screening stage where solvent structures are evaluated based on the simultaneous consideration of important pure component properties reflecting thermodynamic, kinetic, and sustainability behaviour. The impact of model uncertainty is considered through a systematic method that employs multiple models for the prediction of performance indices. In the second stage, high-performance solvents are further selected and evaluated using a more detailed thermodynamic model, i.e. the group-contribution statistical associating fluid theory for square well potentials (SAFT-γ SW), to predict accurately the highly non-ideal chemical and phase equilibrium of the solvent–water–CO2 mixtures. The proposed CAMD method is applied to the design of novel molecular structures and to the screening of a data set of commercially available amines. New molecular structures and commercially-available compounds that have received little attention as CO2 capture solvents are successfully identified and assessed using the proposed approach. We recommend that these solvents should be given priority in experimental studies to identify new compounds.
Date Issued
2016-08-10
Date Acceptance
2016-07-25
ISSN
2058-9689
Publisher
Royal Society of Chemistry
Start Page
313
End Page
334
Journal / Book Title
Molecular Systems Design & Engineering
Volume
1
Issue
3
Copyright Statement
© The Royal Society of Chemistry 2016
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000386624700008&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/J014958/1
EP/J003840/1
Subjects
Science & Technology
Technology
Engineering, Chemical
Engineering
EQUATION-OF-STATE
CARBON-DIOXIDE ABSORPTION
STOPPED-FLOW TECHNIQUE
AMINE-BASED ABSORBENTS
FLUID-PHASE BEHAVIOR
SAFT-VR APPROACH
AQUEOUS-SOLUTIONS
INTEGRATED SOLVENT
REACTION-KINETICS
POLAR COMPONENTS
Publication Status
Published