This project investigated how the distance between sodium ions and the CO₃^2-:H₂O ratio influences the Na₂CO₃ hydrate’s ability to absorb CO₂. I used Materials Studio to build the model and calculate the free energy of reactants and products, based on which the reaction energy change could be calculated according to the thermodynamic cycle. The main finding of our research, which will be presented in a journal paper, is that a silica powder soaked in Na₂CO₃ solution has the best ability to absorb CO₂ when the CO₃^2-:H₂O ratio is 1:5. This experience opened a gate to research for me, and inspired my enthusiasm for molecular dynamics.

Simulation in Materials Studio

Optimization