Assessment of CO2 adsorption capacity in Wollastonite using atomistic simulation

The paper deals with the understanding of the CO2 capacity of adsorption through the anhydrite cement compound, i.e., CaO·SiO2 structure. The Wollastonite structure is prepared with various CaO/SiO2 ratios for the atomistic simulations. Subsequently, simulations of binary adsorption of H2O and CO2 have been performed to arrive at C–S–H structure. The CaO/SiO2 ratio is varied from 0.66 to less than 1.5 in the present study. The interlayer spacing between CaO sheets is considered as 13.5 A. The impact of the electrostatic charges has been explored using available CLAY_FF and CSH_FF potentials. The outcomes have been successfully examined and compared with experimental results. To understand the capacity adsorption of CO2 and selectivity effect on C–S–H forming, numerical experiments have been performed using CO2 concentrations from 10 ppm up to 1,000,000 ppm at 20 °C. These numerical experiments allow understanding of the selectivity of H2O and CO2 in binary mixture adsorption, and the capacity of CO2 adsorption in the Wollastonite atomic structure. According to the physisorption simulations, the CO2 adsorption capacity depends not only on CO2 concentration but also the Wollastonite structure. The possible CaCO3 precipitation and C–S–H structure are addressed.