Monte Carlo study of the temperature dependence of the hydrophobic hydration of benzene

We present results for the temperature dependence of the hydrophobic hydrat ion of benzene in water. Using long Monte Carlo simulations, we studied str uctural characteristics of the system formed by one molecule of benzene sur rounded by 343 molecules of water. The temperature ranged from 280 to 340 K . We verify that molecules of water make stronger hydrogen bonds in the fir st hydration shell of benzene than in the bulk region, indicating the forma tion of a more organized structure around benzene. Also, the reduced number of hydrogen bonds per molecule of water close to benzene gives additional insight about its hydrophobic behavior. The effect of temperature on hydrog en bonds in water close to benzene is analyzed in detail. (C) 1999 Elsevier Science B.V. All rights reserved.