Molecular Dynamics of Supercritical Water Using a Flexible SPC Model

Molecular dynamic simulation of sub- and supercritical water with new interaction potential

“…Such behavior indicates that local fluid structure changes in this temperature range. As it is known from the literature [15], a measure of local structure in the fluid is the ratio of the second peak position to the first one. For liquid water at 280 K, the ratio 1.6 is ascribed to the local tetrahedral coordination of water molecules.…”

“…So, in relatively few from great deal of papers devoted to water properties simulation by molecular dynamics method [9] a broad temperature range and sub-and supercritical conditions have been investigated. Computer experiments for supercritical water [10,11] have been carried out with rigid empirical SPC and TIP4P potentials [12], polarizable BSV, CC, DC [12], and RPOL [13] potentials and flexible BJH [14] and SPC [15] potentials. In all cases the potentials parameterized for the normal conditions (n.c.) were used.…”

Fugacity coefficients for free radicals in dense fluids: HO2 in supercritical water

“…These simulation durations are shorter than the runs on the order of nanoseconds that are considered to be necessary for free-energy calculations in ambient water. This is, however, to be expected because at supercritical conditions the diffusivity of water is about two orders of magnitude greater than at ambient conditions (Mizan et al, 1994). Thus, the rearrangement of the water molecules around the solute is considerably faster for SCW after each perturbation of the solute.…”

“…In previous work we have reported various thermodynamic, structural, transport, and dielectric properties of pure SCW using the TJE model (Mizan et al, 1994(Mizan et al, , 1997, compared these properties to those of the SPC model (Mizan et al 1996b), and also examined hydrogen bonding in SCW using the TJE model (Mizan et al, , 1996a.…”

Reaction Models For Supercritical Water Oxidation Processes.

“…Molecular dynamics studies [16][17][18][19][20][21] of supercritical water have been undertaken to understand better the potential roles of water in influencing elementary chemical reaction rates. Our work to date has examined foundational issues associated with the structure, dynamics, and thermodynamics of pure supercritical water.…”