Software for modelling of CO2 fixation

Fig. 1: Schematic of the BIOREP device used to run the reactive percolation experiments in the presence of an enriched, deep surface, microbial consortia. The reactor was filled with a sequence of basalt plugs (grey rectangles).

How does the software work? 

This technology relies on two novel developments:
1) Drastic speedup of a molecular dynamics code (ReaxFF) to enable the simulation at the atomic level of slow processes, at the time scales typical of CO2 carbonation.
2) The automated calculation of the force field parameters required to describe the chemical reactions involved in the CO2 carbonation.

What is the purpose of the technology?

Computational modeling guides and complements experimental research. In particular, molecular dynamics simulations help us to improve our understanding of the mechanisms behind carbon capture. Numerical simulations can provide insight into the role and effect of factors like different kinds of substrates, conditions of pressure and temperature, etc. Modelling can, therefore, helps us identify and possibly optimize the conditions for carbon capture in different environments.

Field testings

In order to parameterise the force fields describing the reactive pathways encountered by CO2 as it carbonates in contact with basalts, different sets of data were needed:
* A previously existing CaSiAlO force field, modified to include dummy Si/C, Al/C and Ca/C parameters.
* A new CO2-H2O force field.
* Validation data from ARMINES (2D
metadynamics simulations modelling the carbonic acid reaction barrier, and DFT calculations).
* Training sets from Prof. A. van Duin (creator of ReaxFF method).

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SCM’s role within S4CE