Embedded in a flux of dehydrated B2O3, melts of pure germanium were undercooled by repeated melting and solidification of the specimens within a differential scanning calorimeter facility. The highest undercooling obtained in this way was 190K. The specific heat of the undercooled melt was measured by calorimetric diagnostics within the facility, and showed a linear dependence on temperature. The thermodynamic properties of germanium, such as the difference of Gibbs free energy, the difference of entropy, and the difference of enthalpy between the undercooled melt and the solid state, were derived from the measured specific heat.

The decomposition mechanism of 3-methyl-2,6-dinitrophenol (MDNP) was simulated by reaction molecular dynamics using ReaxFF force eld. The evolution of some main products with time at different heating rates (10, 15 and 20 K•ps -1 ) were obtained as well. The simulation outcomes reveal that with the elevation of the heating rate, the shorter the time required for the system to reach equilibrium, and the more products are produced. At three heating rates, the main intermediate products are C

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C7H6N2O5, monoclinic, P21/n (no. 14), a = 9.5931(16) Å, b = 17.332(3) Å, c = 9.8989(14) Å, β = 94.902(5)°, V = 1639.9(4) Å3, Z = 8, R gt (F) = 0.0619, wR ref (F 2) = 0.1784, T = 170 K.

The decomposition mechanism of 3-methyl-2,6-dinitrophenol (MDNP) was simulated by reaction molecular dynamics using ReaxFF force field. The evolution of some main products with time at different heating rates (10, 15 and 20 K·ps-1) were obtained as well. The simulation outcomes reveal that with the elevation of the heating rate, the shorter the time required for the system to reach equilibrium, and the more products are produced. At three heating rates, the main intermediate products are C7H7O5N2, C7H6O4N2, C7H5O5N2, C7H5O4N2, HON, NO, NO2 and the primary final products are N2, CO2, H2O, H2, NH3, amongst which C7H5O5N2 is the first produced intermediate product and H2O is the first produced final product with the biggest abundance. The intermediate products first increase and then decrease to zero. Moreover, the primary chemistry reactions in the MDNP pyrolysis are acquired by ReaxFF MD simulations.