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 N-2 and H2O in the temperature range of 700-2500 K and p... 展开 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 N-2 and H2O in the temperature range of 700-2500 K and pressure range of 0.1-10 GPa. A standard sixth order parameter-mixing scheme is then employed to study a 2:1 (molar) H2O:N-2 mixture, to investigate, in particular, the possibility of phase separation under detonation conditions. The simulations demonstrate several important results, including (i) the accuracy of computed EOS for both N-2 and H2O over the entire range of temperature and pressure considered, (ii) accurate mixing-demixing phase boundary as compared to experimental data, and (iii) the departure of mixing free energy from that predicted by ideal mixing law. The results provide comparison and guidance to state-of-the-art chemical kinetic models. (c) 2007 American Institute of Physics. 收起