Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation

An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF MD) was performed to investigate structure and dynamics behavior of hydrated sulfur dioxide (SO(2)) at the Hartree-Fock level of theory employing Dunning DZP basis sets for solute and solvent molecules. The intramolecular structural characteristics of SO(2), such as S═O bond lengths and O═S═O bond angle, are in good agreement with the data available from a number of different experiments. The structural features of the hydrated SO(2) were primarily evaluated in the form of S-O(wat) and O(SO(2))-H(wat) radial distribution functions (RDFs) which gave mean distances of 2.9 and 2.2 ?, respectively. The dynamical behavior characterizes the solute molecule to have structure making properties in aqueous solution or water aerosols, where the hydrated SO(2) can easily get oxidized to form a number of sulfur(VI) species, which are believed to play an important role in the atmospheric processes.     

Second-order phase transitions and Ehrenfest equation for strained solids

The equations describing the second-order phase transitions at the hydrostatic and non-hydrostatic pressures are considered. It is shown that the proportionality coefficient between an “effective” volume and the true one V^??=?AV is inversely proportional to the compressibility of the solid at a uniaxial pressure and has a jump at the second-order phase transition. In the case of the non-hydrostatic pressure the “effective” volume of the solid is not a continuous function of temperature and has a jump at the phase transition as well. The Ehrenfest equation is generalized to the solids with an arbitrary homogeneous elastic deformation accompanied by change of the solid volume, in particular, to the solid strained by the uniaxial, biaxial or triaxial pressure. It is shown that the sum of the derivatives of the phase transition temperature with respect to uniaxial pressures applied along axes a, b, c does not coincide with the derivative of the phase transition temperature with respect to the hydrostatic pressure.     

Stochastic modeling of atomizing spray in a complex swirl injector using large eddy simulation

Large-eddy simulation of an atomizing spray issuing from a gas-turbine injector is performed. The filtered Navier–Stokes equations with dynamic subgrid scale model are solved on unstructured grids to compute the swirling turbulent flow through complex passages of the injector. The collocated grid, incompressible flow algorithm on arbitrary shaped unstructured grids developed by Mahesh et al. (J. Comp. Phys. 197 (2004) 215–240) is used in this work. A Lagrangian point-particle formulation with a stochastic model for droplet breakup is used for the liquid phase. Following Kolmogorov’s concept of viewing solid particle-breakup as a discrete random process, the droplet breakup is considered in the framework of uncorrelated breakup events, independent of the initial droplet size. The size and number density of the newly produced droplets is governed by the Fokker–Planck equation for the evolution of the pdf of droplet radii. The parameters of the model are obtained dynamically by relating them to the local Weber number and resolved scale turbulence properties. A hybrid particle-parcel is used to represent the large number of spray droplets. The predictive capability of the LES together with Lagrangian droplet dynamics models to capture the droplet dispersion characteristics, size distributions, and the spray evolution is examined in detail by comparing it with the spray patternation study for the gas-turbine injector. The present approach is computationally efficient and captures the global features of the fragmentary process of liquid atomization in complex configurations.