Gas
molecules and interfaces with liquids and solids play a critical
role in living organisms, sorption, catalysis, and the environment.
Monitoring adsorption and heterogeneous interfaces remains difficult
in experiments, and earlier models for molecular simulations lead
to errors over 100% in fundamental molecular properties. We introduce
conceptually new force field parameters for molecular oxygen, nitrogen,
and hydrogen that reduce deviations to <5%. We employ a combination
of a harmonic bond stretching potential and Lennard-Jones parameters
with 12-6 and 9-6 options, leading to computed bond lengths, Raman
peaks, liquid densities, vaporization enthalpies, and free energies
of hydration in impressive agreement with experiments. Reliable free
energies of hydration were obtained upon validation of density and
vaporization energy without significant further parameter adjustments.
We illustrate applications to O2 adsorption on Pt electrocatalysts
and N2 adsorption in zeolites, showing <5% deviation
in adsorption energies measured in experiments without additional
fitting parameters. We discuss the chemical interpretation of all
parameters and explain the reasons for discrepancies in earlier models.
Compatibility with the Interface Force Field (IFF), CHARMM, AMBER,
OPLS-AA, GROMOS, DREIDING, CVFF, PCFF, COMPASS, and QM/MM methods
enables reliable simulations of gases and liquid/solid interfaces
with biopolymers, minerals, and metals. The parametrization protocol
can be applied to similar molecules.