Computer-aided molecular design and selection of CO2 capture solvents based on thermodynamics, reactivity and sustainability
Artikel i vetenskaplig tidskrift, 2016

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-gamma 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.

amine-based absorbents

aqueous-solutions

equation-of-state

reaction-kinetics

integrated solvent

fluid-phase behavior

carbon-dioxide absorption

stopped-flow technique

polar components

saft-vr approach

Författare

Athanasios I. Papadopoulos

Ethniko Kentro Erevnas Kai Technologikis Anaptyxis (EKETA)

Sara Badr

Eidgenössische Technische Hochschule Zürich (ETH)

Energiteknik 2

Alexandros Chremos

Imperial College London

Esther Forte

Imperial College London

Theodoros Zarogiannis

Aristotelio Panepistimio Thessalonikis

Ethniko Kentro Erevnas Kai Technologikis Anaptyxis (EKETA)

Panos Seferlis

Aristotelio Panepistimio Thessalonikis

Ethniko Kentro Erevnas Kai Technologikis Anaptyxis (EKETA)

Stavros Papadokonstantakis

Chalmers, Energi och miljö, Energiteknik

Eidgenössische Technische Hochschule Zürich (ETH)

Amparo Galindo

Imperial College London

George Jackson

Imperial College London

Claire S. Adjiman

Imperial College London

MOLECULAR SYSTEMS DESIGN & ENGINEERING

2058-9689 (ISSN)

Vol. 1 3 313-334

Drivkrafter

Hållbar utveckling

Ämneskategorier

Annan teknik

Naturresursteknik

Kemiteknik

Kemi

Styrkeområden

Energi

DOI

10.1039/c6me00049e

Mer information

Senast uppdaterat

2019-11-05