Phase separation in H2O:N2 mixture: Molecular dynamics simulations using atomistic force fields

摘要: A class II atomistic force field with Lennard-Jones 6–9 nonbond interactions is used to investigate equations of state (EOS) for important high explosive detonation products N2 and H2O in the temperature range 700–2500K pressure 0.1–10GPa. standard sixth order parameter-mixing scheme then employed study a 2:1 (molar) H2O:N2 mixture, investigate, particular, possibility phase separation under conditions. The simulations demonstrate several results, including (i) accuracy computed EOS both over entire considered, (ii) accurate mixing-demixing boundary as compared experimental data, (iii) departure mixing free energy from that predicted by ideal law. results provide comparison guidance state-of-the-art chemical kinetic models.