Titanium tetrachloride (TiCl4) oxidation is the most important stage in the titanium dioxide production. High temperature, fast reaction and strong oxidation and strong corrosive atmosphere have increased a lot of difficulty to measuring and testing in oxidation reactor. Computational fluid dynamics (CFD) simulation is one of the most valid methods to investigate TiCl4 gas phase oxidation. In this paper, the achievements and progress about fluid dynamics simulations of titanium tetrachloride gas phase oxidation are described. The further research directions and new perspectives in this field are presented.
Molecular dynamics simulation method is used to study the [Emim]Cl ionic liquid at the 300K. The density is obtained as 1.1744g/cm3 which agree well with the experimental value (1.186g/cm3) and the relative deviation is only 0.9%. The microstructure, dynamics, and physical chemical properties such as radial distribution functions, diffusion coefficients, viscosity, conductivity of room temperature molten salts [Emim]Cl/AlCl3 with different molar fraction of AlCl3 are calculated. It is shown that the density and electrical conductivity increase, whereas the viscosity decreases with the increasing of molar fraction of AlCl3. The self-diffusion coefficients of [Emim]+, Cl- and AlCl3 increases and the changes of self-diffusion coefficient of AlCl3 is the biggest as to molar fraction increase.
Influences of the molar fractions of AlCl3and temperature on room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride /Chloroaluminate [Emim]Cl/AlCl3are studied by molecular dynamics simulation. The physical and chemical properties such as density, diffusion coefficients, viscosity, conductivity of [Emim]Cl/AlCl3with different molar fraction of AlCl3are calculated. The density is obtained as 1.1744g/cm3for [Emim]Cl, which agree well with the experimental value (1.186g/cm3). It was shown that the density and conductivity increase, whereas the viscosity decreases with the increasing of molar fraction of AlCl3. The self-diffusion coefficients of [Emim]+, Cl-and AlCl3increases and the changes of self-diffusion coefficient of AlCl3is the biggest as to molar fraction increase. It is shown that the conductivity, the self-diffusion coefficient of particles all increase, and the changes of AlCl3is the biggest with the increasing of temperature, whereas the density and viscosity reduce.
Various 1-ethyl-3-methylimidazolium tetrafluoroborate ([Emim]BF4)/water mixture with varying concentrations were studied by molecular dynamics simulations. The radial distribution function, the power spectrum velocity-velocity correlation function were calculated to reveal the microstructure and the IR spectrum. In both liquids, with the concentration of water in the mixture increase, the rotation bands and the bending bands of water are red shift whereas the O-H stretch bands are blue shift. It was found that the molecular rotation motions become slower as the proportion of water increases and water molecules tend to be isolated from each other in mixtures with more ions than water molecules. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids.
Molecular dynamics simulation method is used to study the effect of NH4Cl on the properties of Lewis acidic 1-ethyl-3-methyl-imidazolium chloride/chloroaluminate molten salts (molar ratio1:2) at the 300K. The dynamics and physical chemical properties such as diffusion coefficients, viscosity, conductivity of Lewis acidic [EmiCl/AlCl3(molar ratio1:2) with different molar fraction of NH4Cl are calculated. It is shown that the density increases firstly and reduces afterward, the conductivity decreases and viscosity increases with increasing of NH4Cl content. The self-diffusion coefficient of [Emi+, NH4+, Cl-and AlCl3reduces, and the trend to AlCl3self-diffusion is the most obvious.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.