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. 2017 Jul 24;13(9):4452–4466. doi: 10.1021/acs.jctc.7b00092

Figure 8.

Figure 8

Fugacity coefficients of ammonia at equilibrium obtained from serial Rx/CFC simulations (symbols) and equation of state modeling using the Peng–Robinson equation of state (dashed lines) at 573 K (blue), 673 K (green), 773 K (purple), and 873 K (red) as a function of pressure. All simulations start with a random configuration of 120 N2, 360 H2 molecules, and no ammonia molecules.