TY - DATA
T1 - Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"
PY - 2023/08/17
AU - Mert Polat
AU - Frederick de Meyer
AU - Celine Houriez
AU - Othonas
A. Moultos
AU - Thijs J.H. Vlugt
UR - 
DO - 10.4121/f30869d9-1300-4dae-aed8-da8992da6976.v1
KW - CO2
KW - Molecular simulations
KW - Chemical equilibrium
KW - Brick-CFCMC
KW - Chemical potential
KW - H2S
KW - MDEA
N2 - <p>This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.</p>
ER -