Han, C.; Mei, X.; Zhao, Q.; Liu, W.; Guo, B.; Liu, C. Molecular Dynamics Simulation of CO2 Sequestration in Ca2+–CO32-–NH4+–Cl-–H2O System. Preprints2023, 2023050678. https://doi.org/10.20944/preprints202305.0678.v1
APA Style
Han, C., Mei, X., Zhao, Q., Liu, W., Guo, B., & Liu, C. (2023). Molecular Dynamics Simulation of CO<sub>2</sub> Sequestration in Ca<sup>2+</sup>–CO<sub>3</sub><sup>2-</sup>–NH<sub>4<sup>+</sup></sub>–Cl<sup>-</sup>–H<sub>2</sub>O System. Preprints. https://doi.org/10.20944/preprints202305.0678.v1
Chicago/Turabian Style
Han, C., Bujv Guo and Chengjun Liu. 2023 "Molecular Dynamics Simulation of CO<sub>2</sub> Sequestration in Ca<sup>2+</sup>–CO<sub>3</sub><sup>2-</sup>–NH<sub>4<sup>+</sup></sub>–Cl<sup>-</sup>–H<sub>2</sub>O System" Preprints. https://doi.org/10.20944/preprints202305.0678.v1
Abstract
A large amount of steel slag (SS) and CO2 are generated in the steelmaking process. The indirect CO2 capture using SS is a promising way for co-treatment of the wastes. Ammonium salt solution is widely used to extract Ca2+ from the SS since it is recyclable. Several works have focus on improving the carbonation rate by adjusting various parameters (e.g., temperature and pH). However, there is little detail information about the associating behaviors and interaction strength between the various ions in the ammonia solution during the carbonation process. In this work, the Ca2+–CO32-–NH4+–Cl-–H2O system was established by using Material studio software. The effects of temperature and concentration of CO32- on CaCO3 growth were explored at the atomic scale by calculating the binding energy, mean square displacement, and diffusion coefficient between particles. Furthermore, the microstructure, bonding characteristics, and occurrence behavior of each particle were studied though molecular dynamics simulation methods. The results showed that with the increase of temperature (20–80 ℃), the binding ability and diffusion coefficients of Ca2+ and CO32- increase in the system, which is beneficial to the formation of CaCO3 clusters. With the increase of the concentration of CO32- (15–25 vol.%), the binding ability and diffusion coefficient of Ca2+ and CO32- in the system are enhanced, which is beneficial to the formation of CaCO3 clusters.
Keywords
Steel slag; CO2 sequestration; CCUS; Molecular dynamics simulation
Subject
Engineering, Metallurgy and Metallurgical Engineering
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
