%0 Generic
%A Polat, Mert
%A de Meyer, Frederick
%A Houriez, Celine
%A Moultos, Othonas A.
%A Vlugt, Thijs J.H.
%D 2023
%T Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"
%U 
%R 10.4121/f30869d9-1300-4dae-aed8-da8992da6976.v1
%K CO2
%K Molecular simulations
%K Chemical equilibrium
%K Brick-CFCMC
%K Chemical potential
%K H2S
%K MDEA
%X <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>
%I 4TU.ResearchData