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2) Molecular dynamics simulations in NVT ensemble conditions, where temperature and volume remain constant. 3) Using the Redlich-Kwong equation of state. 7.3.2 Simulated Configurational Energy The internal energy using Redlich-Kwong equation of state has been represented only in the terms of potential energy and can be given as (Van P.Carey, 1999) U 3aRN lnVNbR (7.2) EOS 2bT1/2V 99 R where, N is the number of molecules, T is the temperature, V is the volume and aR and bR are constant, which depends on the critical temperature and pressure of the fluid. The value of aR and bR for carbon dioxide that have been used in order to calculate the potential energy are, 18 x 10-48 (Pa m6 K1/2 / molecule2) and 4.93 x 10-29 (m3 / molecule) (Van P.Carey, 1999), respectively. For both MD and MC we used the same set-up and the results were obtained at constant temperatures of 308.15 K. Under the respective isothermal conditions, the pressure was varied in the ranges 2 to 12 MPa. The temperature is 4K above (T=1.02Tc) the critical temperature of carbon dioxide (Tc=304.1 K), while the pressure varies from a point below the critical to one above the critical pressure of carbon dioxide Pc=7.38 MPa. The results for configurational energy have been compared with the experimental data we calculated from NIST. The objective behind computing the potential energy and comparing them with experimental data is to check the viability of the potential model EPM2. The comparison has been represented through graph in Figure 7-3 and Figure 7-4 in two different graphs which allows making a better assessment and easy understanding.PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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