Benzene Monte Carlo analysis

Cox LA Jr. 1996. Reassessing benzene risks using internal doses and Monte-Carlo uncertainty analysis. Environ Health Perspect 104 (Suppl 6) 1413-1429. 

The thermodynamic free energy perturbation route was used by Gao [228] in the analysis of the benzene dimer formation in supercritical water at 673K and 35MPa, via NPT Monte Carlo simulation of TIP4P water model and OPLS benzene. The resulting PMF indicated no local water density increase around benzene, as if benzene behaved as a weakly repulsive solute [187]. In fact, the calculated association constant was approximately three times smaller than that corresponding to water at ambient conditions. 

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