Computing solubility and thermodynamic properties of H2O2 in water

The input files used for GROMACS and BRICK software in this work has been uploaded. The dataset contains .itp files for the H2O2 forcefields used and the .mdp file used for a NPT run on aqueous H2O2 solution. GROMACS was used to determine the densities, viscosities and diffusion coefficients of H2O2 in water. Also, BRICK input files (forcefield.in, settings.in, topology.in, H2O2, water, restart.in and qeightfunction.in) has been uploaded. BRICK was used to calculate the solubility (Henry coefficient) of H2O2 in water

Unraveling the interaction between singlet state atomic oxygen and water: toward the formation of oxywater and hydrogen peroxide

We provide example input files to perform simulations of our article "Unraveling the interaction between singlet state atomic oxygen O(1D) and water: toward the formation of oxywater and hydrogen peroxide"

Computing solubility and thermodynamic properties of H2O2 in water

The input files used for GROMACS and BRICK software in this work has been uploaded. The dataset contains .itp files for the H2O2 forcefields used and the .mdp file used for a NPT run on aqueous H2O2 solution. GROMACS was used to determine the densities, viscosities and diffusion coefficients of H2O2 in water. Also, BRICK input files (forcefield.in, settings.in, topology.in, H2O2, water, restart.in and weightfunction.in) has been uploaded. BRICK was used to calculate the solubility (Henry coefficient) of H2O2 in water

Simulations of positive streamers in air in different electric fields: steady motion of solitary streamer heads and the stability field

This dataset contains the configuration files and output files that correspond to the data in the article of the same title. The transport data file is also included, and this contains the transport coefficients and the list of reactions used with their reaction rate coefficients. The version of afivo-streamer in April 2021 was used in this study