Molecular simulations in the canonical ensemble were performed to probe a variety of thermophysical properties of both stretched homogeneous and bubbly water systems at a temperature of 298 K. Two types of water models, the four-site TIP4P/2005 model and the coarse-grained single-site mW model, were investigated. Simulations for the computationally efficient mW model were carried out using cubic simulation boxes with linear dimensions of 4, 8, 16, and 32 nm, whereas only the smallest size was considered for the TIP4P/2005 model. Various thermophysical properties, including pressure (P), energy (E), residual isochoric heat capacity (Cv_res), viscosity (η), and diffusion coefficient (D), were calculated for densities ranging from 800 kg/m3 to saturated liquid density. Irrespective of the water model and system size, qualitatively similar trends are observed. As the system approaches the spinodal point from the saturated liquid, P decreases to a large negative value, E, Cv_res, and η increase, and D decreases. Upon cavitation, the system undergoes a significant relaxation as signaled by jumps in these properties. A further decrease in the density leads to a slow increase in P and E, a decrease in η and D; whereas Cv_res exhibits no significant changes.

Molecular simulations probing the thermophysical properties of stretched homogeneous and bubbly water systems

2019 Spring National Meeting

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