Thermophysical properties of water using reactive force fields

The widescale importance and rich phenomenology of water continue to motivate the development computational models. ReaxFF force fields incorporate many characteristics desirable for modeling aqueous systems: molecular flexibility, polarization, chemical reactivity (bond formation breaking). However, their ability model general properties has not been evaluated in detail. We present comprehensive benchmarks thermophysical two models, water-2017 CHON-2017_weak fields. These include structural, electrostatic, vibrational, thermodynamic, coexistence, transport at ambient conditions (300 K 0.997 g cm−3) along standard pressure (1 bar) isobar. Overall, predicts more accurate than field. Based on our results, we recommend potential avenues improvement: dipole moment quadrupole ratio, self-diffusion coefficient, especially water-2017, gas phase vibrational frequencies with aim improve liquid water.