Carbon tetrachloride/water systems simulation

Nitrobenzene (NB) is ahighly polarizable molecule and so is carbon tetrachloride, the interface of which with water was studied by molecular dynamics simulation by Chang and Dang (1996). Whereas the density profile of the water in both systems is rather smooth, that of the organic liquid exhibits fluctuations. The interface induces... 

In the field of log P calculations, the free energy methodology was applied to the water/chloroform system using Monte Carlo simulations - and to water/carbon tetrachloride using molecular dynamics simulations. Because the computer resources necessary for such calculations appear enormous, only a few log P values for small organic compounds (methylamine, dimethylamine, methanol, ethanol, propanol, dimethyl ether, acetonitrile, acetic acid, methyl acetate, acetone) were examined even in organic solvents relatively simple to model. A major source of variation between experimental and calculated log P values may lie in the assumption of the immiscibility of the two solvent systems, an assumption which is not supported experimentally. 

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