Enhanced Cavitation and Hydration Crossover of Stretched Water in the Presence of C60

We performed molecular dynamics simulations on systems containing stretched water and a C60 buckyball molecule. Our goals were to understand how the presence of the hydrophobic impurity influences the rate of cavitation in stretched water and how the change in pressure (an increase in the value of negative pressure) affects the nature of hydrophobic hydration. Our simulations show that the presence of a buckyball increases the rate of cavitation in water under negative pressure. When studying the influence of the degree of stretching on hydration, we observed that at pressures above −100 MPa the mechanism of hydrophobic hydration is the one that characterizes hydration of a small particle. At some pressure below −100 MPa, there is a crossover in the mechanism of hydration where dewetting occurs by forming cavities next to the surface of the buckyball, and this is characteristic of hydrophobic hydration of large particles.