Sample simulation files for: "Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software"

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.

本数据集包含用于在纯水中开展MDEAH+与HCO3-离子蒙特卡洛（Monte Carlo）模拟的示例模拟输入文件。借助这些文件，可通过热力学积分（thermodynamic integration）计算纯水中MDEAH+与HCO3-离子的超额化学势。超额化学势是计算反应平衡常数的关键物性参数。如需了解更多细节，请查阅相关核心研究文献。该数据集的文件还可用于计算纯水的密度。