Diffusivity and hydration of hydrazine in liquid and supercritical water through molecular dynamics simulations and split-flow pulse injection experiments.

The diffusion properties and hydration structure of hydrazine in an aqueous solution are investigated through molecular dynamics simulations and split-flow pulse injection experiments. The simulations are performed from ambient conditions along the liquid side of the liquid-vapor coexistence curve, up to the critical point, and in the supercritical region at temperatures of 673, 773, 873, and 973 K and at densities ranging from 0.1 to 0.

Molecular diffusivity of phenol in sub- and supercritical water: application of the split-flow Taylor dispersion technique.

The binary diffusion coefficient of phenol in aqueous solution was examined from ambient to supercritical water conditions by using the developed split-flow Taylor dispersion technique. The technique significantly simplifies diffusivity measurements in high-temperature and supercritical water, as the sample injection and detection are performed ex situ at ambient conditions. The binary diffusion coefficient of phenol increases from 1.

Generation and integration of NaOH into NaCl clusters in supercritical water: a molecular dynamics study on hydrolysis product partitioning.

The interaction of water with NaCl nanoparticles at supercritical conditions has been studied by molecular dynamics (MD) simulation. During the nanoparticle nucleation process, water is not only physically adsorbed to the periphery of the NaCl cluster but also exists in a confined state within subsurface regions for several picoseconds. Electrostatic fields generated by the coalescing ions are shown to be on the order of 10(10) V/m, which can drive the hydrolysis of confined water molecules.

The hydration of aniline: Analysis of spatial distribution functions.

Molecular dynamics simulations of aniline in aqueous infinitely dilute solution are performed from ambient to supercritical conditions. Spatial hydration structures of aniline are examined along the liquid branch of the liquid-vapor coexistence curve of the simple point charge/extended water model at 298, 373, 473, and 573 K and in the supercritical region at 633, 733, and 833 K with density fixed at 0.3 g/cm(3).

Nucleation of NaCl nanoparticles in supercritical water: molecular dynamics simulations.

Formation of NaCl nanoparticles in supercritical water is studied using molecular dynamics simulation method. We have simulated particle nucleation and growth in NaCl-H2O fluids, with salt concentration of 5.1 wt %, in the temperature and density range of 673-1073 K and 0.

Spatial hydration maps and dynamics of naphthalene in ambient and supercritical water.

The hydration structures and dynamics of naphthalene in aqueous solution are examined using molecular-dynamics simulations. The simulations are performed at several state points along the coexistence curve of water up to the critical point, and above the critical point with the density fixed at 0.3 g/cm(3).

Dissolution of solid NaCl nanoparticles embedded in supersaturated water vapor probed by molecular dynamic simulations.

The dissolution process for small, on the order of 1000 atoms, crystalline NaCl particles with defects embedded in highly supersaturated water vapor was studied by the molecular dynamics (MD) simulation method. We found that a breakdown of the crystal lattice does not occur unless (1) the thickness of water layer covering the surface of salt particles exceeds several molecular layers and (2) there are a considerable number of defects in the crystal. The collapse of the crystal lattice starts when the amount of water taken up by a salt particle reaches about half ( approximately 50%) of the amount of salt in this particle.

Hydroxyl radical in aqueous solution: Computer simulation.

Molecular dynamics simulations of hydroxyl radical in water are carried out by use of a classical simple point charge extended (SPC/E) water model and a similar point charge model for hydroxyl radical. Structural and dynamical properties are studied along the coexistence curve of SPC/E water at 298, 373, 473, 573, and 633 K and above its critical point at 683, 733, 783, and 833 K with density fixed at 0.3 g/cm3.

Spatial hydration structures and dynamics of phenol in sub- and supercritical water.

The hydration structures and dynamics of phenol in aqueous solution at infinite dilution are investigated using molecular-dynamics simulation technique. The simulations are performed at several temperatures along the coexistence curve of water up to the critical point, and above the critical point with density fixed at 0.3 g/cm3.