  Hydrogen peroxide plays a key role in many environmental and industrial
chemical processes. We performed classical Molecular Dynamics and Continuous
Fractional Component Monte Carlo simulations to calculate thermodynamic
properties of H2O2 in aqueous solutions. The quality of the available force
fields for H2O2 developed by Orabi & English, and by Cordeiro was
systematically evaluated. To assess which water force field is suitable for
predicting properties of H2O2 in aqueous solutions, four water force fields
were used, namely the TIP3P, TIP4P/2005, TIP5P-E, and a modified TIP3P force
field. While the computed densities of pure H2O2 in the temperature range of
253-353 K using the force field by Orabi & English are in excellent agreement
with experimental results, the densities using the force field by Cordeiro are
underestimated by 3%. The TIP4P/2005 force field in combination with the H2O2
force field developed by Orabi & English can predict the densities of H2O2
aqueous solution for the whole range of H2O2 mole fractions in very good
agreement with experimental results. The TIP4P/2005 force field in combination
with either of the H2O2 force fields can predict the viscosities of H2O2
aqueous solutions for the whole range of H2O2 mole fractions in good agreement
with experimental results. The diffusion coefficients for H2O2 and water
molecules using the TIP4P/2005 force field with either of the H2O2 force fields
are almost constant for the whole range of H2O2 mole fractions. The Cordeiro
force field for H2O2 in combination with either of the water force fields can
predict the Henry coefficients of H2O2 in water in better agreement with
experimental values than the force field by Orabi & English.
