Istok Nahtigal

Bioniche Life Sciences Inc. | Bioniche · Research and Development

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. Electrostat...

Results are reported from a series of Molecular Dynamics simulations of sodium chloride clusters hydrothermally formed in supercritical water and rapidly quenched by an inert gas bath. A variety of nano-structures is generated including charged species and those that do not assemble into a cuboid. Geometries and associated binding energies are calc...

The nucleation kinetics for strontium chloride nanoparticles in supercritical water is studied by molecular dynamic simulations. The thermodynamic states probed in this work span the temperature range of 673 to 1073 K and the density range of 0.17 to 0.34 g/cm3. The cluster size distributions and size of critical nuclei are reported. The size distr...

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 0.17-0.34 g/cm(3), respectively. The cluster size distributions, the size of cr...

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). Spatial maps of local atomic pair-density...

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. The hydration stru...