An experimental and CFD study of liquid jet injection into a partially baffled mixing vessel: a contribution to process safety by improving the quenching of runaway reactions

Thermal runaway remains a problem in the process industries with poor or inadequate mixing contributing significantly to these incidents. An efficient way to quench such an uncontrolled chemical reaction is via the injection of a liquid jet containing a small quantity of a very active inhibiting agent (often called a stopper) that must be mixed into the bulk of the fluid to quench the reaction. The hazards associated with such runaway events mean that a validated computational fluid dynamics (CFD) model would be an extremely useful tool. In this paper, the injection of a jet at the flat free surface of a partially baffled agitated vessel has been studied both experimentally and numerically. The dependence of the jet trajectory on the injection parameters has been simulated using a single-phase flow CFD model together with Lagrangian particle tracking. The comparison of the numerical predictions with experimental data for the jet trajectories shows very good agreement. The analysis of the transport of a passive scalar carried by the fluid jet and thus into the bulk, together with the use of a new global mixing criterion adapted for safety issues, revealed the optimum injection conditions to maximise the mixing benefits of the bulk flow pattern

An experimental and computational study of the vortex shape in a partially baffled agitated vessel

The vortex shape in a non-standard partially baffled agitated vessel in the form of a glass-lined, under-baffled stirred vessel has been investigated using both experimental and numerical approaches for an air/water system for different rotation speeds of the agitator. A simple and flexible experimental strategy was developed for determination of the time-averaged location of the unstable free surface using a process involving superimposition of images. CFD simulations were made to predict the vortex shape by using an Eulerian–Eulerian multiphase model coupled with a homogenous turbulence model. The simplifying assumptions of a constant bubble size, a constant drag coefficient and use of the k–ε turbulence model were made. An assessment of the capability of the numerical method to predict the vortex shape was carried out through comparison between experimental data and numerical results. Considering for comparison purposes a water isosurface volume fraction equal to 0.9, to account for the existence of air/water mixture present at the interface in the experiments, instead of the classical value of 0.5, gave very good agreement with the experimental data

Exact wavefunctions for excitations of the nu=1/3 fractional quantum Hall state from a model Hamiltonian

We study fractional quantum Hall states in the cylinder geometry with open boundaries. By truncating the Coulomb interactions between electrons we show that it is possible to construct infinitely many exact eigenstates including the ground state, quasiholes, quasielectrons and the magnetoroton branch of excited states.Comment: 7 pages, 3 figures, longer published versio

Jet injection studies for partially baffled mixing reactors: a general correlation for the jet trajectory and jet penetration depth

This paper is devoted to the analysis of the jet trajectories, obtained using computational fluid dynamics (CFD), at two different scales (laboratory and industrial) with application to quenching of runaway reactions. One of the goals was to describe how the jet penetrates the fluid in the stirred vessel and to build an easy to use correlation for research and industrial purposes. A model of the jet trajectory based on the analogy with a jet in a cross-flow has been used to predict the jet trajectory at the pilot and industrial scales. The correlation, built using a statistical analysis, has shown that the jet in a cross-flow model performs very well to describe the jet trajectories. A very interesting conclusion is that the correlation constants were found to be independent of scale. Finally, the authors proposed a definition of the penetration depth and use it in its dimensionless form to predict how the jet penetrates in the industrial vessel with the current injection conditions

Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets

In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e. without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments