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7.1 INTRODUCTION Examining the supercritical phase, in the vicinity of the critical temperature (Tc1.01-1.103) though molecular modelling techniques, is a rigorous task for three reasons. Firstly, there are few experimental data because of the problems associated with observing the supercritical phase experimentally, in order to be compared with computational studies. Clearly, without a comparison to experiment, the accuracy of simulation results cannot be gauged. Secondly, molecular simulation requires very large simulated systems (number of molecules-simulated box) because the correlation length of the system becomes macroscopic as the critical point is approached (Quirke and Gubbins, 1996), which makes simulation run’s time consuming and approximations necessary on the estimation of long range interactions. Surely, the rapid growth of computers has provided scientists and engineers great advances in computational power, and has made solving of numerous variable problems possible in many cases. By applying appropriate approximations, it is now possible to run molecular simulations, which were impossible in past. Although, approximations carefully applied in simulation will not always give a complete physical picture of the real systems. In other words, molecular modelling proves itself as a valuable tool only when it is not computationally prohibitive and accuracy moves between acceptable levels. Thirdly, there are only a few molecular potentials; they can predict the critical point accurately, being used in the phase equilibrium simulation techniques (Panagiotopoulos, 1987). Most of existing potentials were tailored to yield correct thermodynamic properties even closely to supercritical region, and never tried for liquid–vapor coexistence curve (Colina et al., 2003). The use of potentials with an unknown critical point poses a high risk and can lead to flawed results, especially 94PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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