Understanding CO₂ capture processes by reactive molecular simulation

The Natural Sciences and Engineering Council of Canada (NSERC) has recently awarded a Strategic Parternership Grant, whose goal is to screen potential candidate solvents for CO₂ capture by molecular simulation methodology to our research group. The official NSERC announcement of the grant can be viewed here, and the University of Guelph announcement can be viewed here. We are currently recruiting graduate students to participate in this project. Click on the Graduate Student Positions tab above for details.

The solvent candidates are very nonideal and the process complexity is increased by the solvent's chemical reactions with CO₂. Although macroscopic thermodynamic models have been developed for simple cases, extending this approach to a range of new solvents suffers from two basic defects. First, the typically large number of parameters in such models for each proposed solvent requires large (and costly to obtain) sets of experimental data for their determination. Second, the predominantly empirical basis of such models precludes confidence in their predictive accuracy beyond the range of experimental conditions from which their parameters have been determined.

This project involves the development and implementation of novel molecular simulation algorithms to predict the properties of the systems involved. This fundamentally based approach promises to be of improved accuracy, and since the number of parameters is relatively small it will require a minimum of experimental data. It also allows the prediction of multiple thermodynamic and transport properties using the same parameter set, furthering its advantage over the macroscopic approach, which requires different models for each property and corresponding additional parameter sets that must be determined from experimental data. The methodology can be used either directly to predict system properties or to provide pseudo-experimental data that can be fitted to macroscopic thermodynamic models for efficient implementation in process simulation software.

The foundation for the project is the algorithm for molecular simulation of combined phase and chemical reaction equilibrium developed by Professor Smith's research group. The original paper is available here and a review is available here. Click on the Publications tab above for papers describing applications of the approach, in addition to other publications from Professor Smith's research group. This project provides a unique opportunity to make a transformative contribution to the development of predictive models to improve the design of CO₂ capture systems.

Understanding CO2 capture processes by reactive molecular simulation

Understanding CO₂ capture processes by reactive molecular simulation