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7 RELIABILITY OF THE METHOD There are two elements required to successfully predict physical properties in molecular simulation. The first part requires the development of appropriate molecular simulation techniques, in order to describe a physical system as efficiently as possible. The second part is the development or use of a suitable interaction potential model. Given the two perquisites, physical systems can be described successfully. In this chapter, we evaluate the outcome of our Monte Carlo program by presenting the analogous results. Then, we are examining the validity of the molecular potential in the supercritical region for supercritical carbon dioxide. In this study, we have used a semi-empirical classical potential for carbon dioxide. It is an atomistic model, which is mimicking carbon dioxide geometry and quadrupole momentum. It is well known with the abbreviation EPM2 (Harris and Yung, 1995) and its parameters are adjusted to reproduce the vapour-liquid curve. 93PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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