Coupling Solvation Thermodynamics and Chemical Speciation: A Simulation-Based Approach to NOx Uptake in Aqueous Environments

The input files for the molecular dynamics simulations of NO in water using LAMMPS are given (NO_TIP4P2005.data, params_NO_TIP4P2005.in, settings_NO_TIP4P2005.in). The input files used for the Brick and CASpy softwares have been uploaded. The input files for calculating Henry coefficients of NO (forcefield_NO_TIP3P.in, settings_NO_TIP3P.in, topology_NO_TIP3P.in) are provided. The force fields of NO2 and water (forcefield_NO_TIP3P.in), N2O4 and water (forcefield_N2O4_TIP3P.in) are also given. The input files (forcefield_NO3-_H3O+_TIP3P.in, settings_NO3-_H3O+_TIP3P.in, topology_NO3-_H3O+_TIP3P.in) required to compute the excess chemical potential of NO3- + H3O+ using the thermodynamic integration method are provided. Note: The names of the files have been modified to distinguish between the input files of different systems. Brick recognises inputs with names such as forcefield.in, settings.in, topology.in etc. For more details, please refer to the Brick manual. The input for CASpy at 298 K and a total gas pressure of 1 × 10^-6 kPa is provided (Input_CASpy.txt).