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5.4.1 Van der Waals interactions It is known that long range contributions have a significant influence on the simulation of inhomogeneous systems, even with large number of molecules used in the simulation. Figure 5-6: A two dimensional diagram of an inhomogeneous system. In the Ωκ physical space there, M elements interact with elements with the other elements of different physical spaces For an inhomogeneous fluid system, the total long range corrections (LRC) XLRC to an extensive thermodynamic property X is estimated in terms of all the local values XLRC M XLRC xLRC() (5.10) k1 where is the physical space occupied by the κth local element having a uniform density and M is the total number of local elements, like the Figure 5-6. In the presentation of Figure 5-7, the term LRC refers to the LRC from Van der Waals interactions. For a molecular system, the LRC to the Van der Waals configurational energy of a molecule i interacting with molecules (molecule j) in the κth element, is expressed by 79PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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