Single-Phase Simulations

Guichardon etal. (1994) studied the energy dissipation in liquid-solid suspensions and did not observe any effect of the particles on micromixing for solids concentrations up to 5 per cent. Precipitation experiments in research are often carried out at solids concentrations in the range from 0.1 to 5 per cent. Therefore, the stirred tank can then be modelled as a single-phase isothermal system, i.e. only the hydrodynamics of the reactor are simulated. At higher slurry densities, however, the interaction of the solids with the flow must be taken into account. 

D. The Simulation of Processes in a Turbulent Single-Phase Flow... 

The number of equations to be solved is, among other things, related to the turbulence model chosen (in comparison with the k-e model, the RSM involves five more differential equations). The number of equations further depends on the character of the simulation whether it is 3-D, 21/2-D, or just 2-D (see below, under The domain and the grid ). In the case of two-phase flow simulations, the use of two-fluid models implies doubling the number of NS equations required for single-phase flow. All this may urge the development of more efficient solution algorithms. Recent developments in computer hardware (faster processors, parallel platforms) make this possible indeed. 

The CFD models considered up to this point are, as far as the momentum equation is concerned, designed for single-phase flows. In practice, many of the chemical reactors used in industry are truly multiphase, and must be described in the context of CFD by multiple momentum equations. There are, in fact, several levels of description that might be attempted. At the most detailed level, direct numerical simulation of the transport equations for all phases with fully resolved interfaces between phases is possible for only the simplest systems. For... 

Finally, to conclude our discussion on coupling with chemistry, we should note that in principle fairly complex reaction schemes can be used to define the reaction source terms. However, as in single-phase flows, adding many fast chemical reactions can lead to slow convergence in CFD simulations, and the user is advised to attempt to eliminate instantaneous reaction steps whenever possible. The question of determining the rate constants (and their dependence on temperature) is also an important consideration. Ideally, this should be done under laboratory conditions for which the mass/heat-transfer rates are all faster than those likely to occur in the production-scale reactor. Note that it is not necessary to completely eliminate mass/heat-transfer limitations to determine usable rate parameters. Indeed, as long as the rate parameters found in the lab are reliable under well-mixed (vs. perfect-mixed) conditions, the actual mass/ heat-transfer rates in the reactor will be lower, leading to accurate predictions of chemical species under mass/heat-transfer-limited conditions. 

Computational fluid dynamics (CFD) is rapidly becoming a standard tool for the analysis of chemically reacting flows. For single-phase reactors, such as stirred tanks and empty tubes, it is already well-established. For multiphase reactors such as fixed beds, bubble columns, trickle beds and fluidized beds, its use is relatively new, and methods are still under development. The aim of this chapter is to present the application of CFD to the simulation of three-dimensional interstitial flow in packed tubes, with and without catalytic reaction. Although the use of... 

We conclude that the local-canonical MC strategy cannot directly deliver the simultaneous comparison between two phases which [Eq. (10) suggests] provides the most efficient resolution of the phase-boundary problem In most circumstances, this strategy will simply explore a single phase. We must now ask whether we can get by with two separate (but still local-canonical) singlephase simulations, each determining the free-energy (or, equivalently, partition function) of one phase [Eq. (5)]. 

Let us first be clear about the circumstances in which a single-phase simulation makes sense. The brief and loose answer is when the time (Markov chain length) tea typical of escape from phase a is long compared to the time tsa required for effective sampling of the configuration space of that phase. More fully, and a little more formally when there exists some tsa < tm such that the configuration set q rj defined by Eq. (3) is effectively equivalent to that defined by the condition... 

In this formulation, the configurations in q a are identified as those that may be reached in a simulation of length tsa, initiated from some configuration q that is associated with phase a but is otherwise arbitrary. The equivalence of Eqs. (3) and (21) is assumed (usually tacitly) in all single-phase simulations. 

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