Simulation device/process

The examples discussed in tliis chapter show a strong synergy between fundamental physical chemistry and device processing metliods. This is expected only to become richer as shrinking dimensions place ever more stringent demands on process reliability. Selecting key aspects of processes for fundamental study in simpler environments will not only enable finer control over processes, but also enable more sophisticated simulations tliat will reduce tire cost and time required for process optimization. 

Simulating a process for producing CdTe photovoltaic devices requires the availability of thermodynamic properties for the species Cd and Te2 over a wide range of pressures and temperatures. 

Figure 14. Simulation of interstitial oxygen profile during device processing. The dashed line represents the solubility limit of oxygen at process temperature.

The model is meant to be relatively open to the evolution of NDT techniques. Thus, a normal evolution of the standard is to include, in future revisions, as "standard devices" some devices which have proved to be of current use. Two other axes of evolution are the handling of processed data and of simulated data. 

These tests must encompass the complete interlock system, from the measurement devices through the final control elements. Merely simulating inputs and checking the outputs is not sufficient. The tests must duplicate the process conditions and operating environments as closely as possible. The measurement devices and final control elements are exposed to process and ambient conditions and thus are usually the most hkely to fail. Valves that remain in the same position for extended periods of time may stick in that position and not operate when needed. The easiest component to test is the logic however, this is the least hkely to fail. 

The full 3D analysis of the flow in this type of device is rather complicated. That is why in pai allel with the 3D simulation that gives description of some important details, that result form 3D character of the flow, was developed ID model that provided a very efficient and rather accurate description of the analyzed process with minimum expanses on the analysis. 

Some toll processes lend themselves to test runs in the pre-startup phase. Actual materials for the toll may be used in the test or substitute materials, typically with low hazard potential, are often used to simulate the charging, reaction, and physical changes to be accomplished in the toll. Flow control, temperature control, pressure control, mixing and transferring efficiency can be measured. Mechanical integrity can be verified in regard to pumps, seals, vessels, heat exchangers, and safety devices. 

While the mechanical performance of artificial materials in the human body can be predicted with some rehabihty, forecasting their biological performance is difficnlt. The problem of interactions at surfaces has already been mentioned. Research frontiers also include developing ways to simulate in vivo processes in vitro and extending the power and apphcability of such simulations to allow for better prediction of the performance of biomedical materials and devices in the patient. Fundamental information on the correlation between the in vivo and in vitro responses is limited. Chemical engineers might also make contribntions to the problem of noninvasive monitoring of implanted materials. 

With time-dependent computer simulation and visualization we can give the novices to QM a direct mind s eye view of many elementary processes. The simulations can include interactive modes where the students can apply forces and radiation to control and manipulate atoms and molecules. They can be posed challenges like trapping atoms in laser beams. These simulations are the inside story of real experiments that have been done, but without the complexity of macroscopic devices. The simulations should preferably be based on rigorous solutions of the time dependent Schrddinger equation, but they could also use proven approximate methods to broaden the range of phenomena to be made accessible to the students. Stationary states and the dynamical transitions between them can be presented as special cases of the full dynamics. All these experiences will create a sense of familiarity with the QM realm. The experiences will nurture accurate intuition that can then be made systematic by the formal axioms and concepts of QM. 

The key attribute of flows in micro devices is their laminar character, which stands in contrast to the mostly turbulent flows in macroscopic process equipment. Owing to this feature, micro flows are a priori much more accessible to a model description than macro flows and can be described by first-principle approaches without any further assumptions. In contrast, for the simulation of turbulent flows usually a number of semi-heuristic models are applied, and in many situations it is not clear which description is most adequate for the problem under investigation. As a result, it stands to reason to assume that a rational design of micro reactors... 

The main process variables in differential contacting devices vary continuously with respect to distance. Dynamic simulations therefore involve variations with respect to both time and position. Thus two independent variables, time and position, are now involved. Although the basic principles remain the same, the mathematical formulation, for the dynamic system, now results in the form of partial differential equations. As most digital simulation languages permit the use of only one independent variable, the second independent variable, either time or distance is normally eliminated by the use of a finite-differencing procedure. In this chapter, the approach is based very largely on that of Franks (1967), and the distance coordinate is treated by finite differencing. 

A simple rocking device was tested for routine determination of distribution coefficients [9], Sample cells were constructed for two-phase [9] and three-phase [10] systems. The investigators claim that the rocking action causes the shape of each phase to vary slowly and constantly and that the precision associated with the distribution coefficient is similar to that for shake-out methods. The three-phase cell was tested as an in vitro model to simulate factors involved in the absorption process. Rates of drug transfer and equilibrium drug distribution were evaluated under conditions in which one aqueous phase was maintained at pH 7.4 and the other phase was maintained at another pH. 

The most commonly used philosophy is to design a test facility that simulates the relevant process stress. Examples of such test facilities are the various jet attrition test devices which are used in fluidization technology. 

M. Barbara, A. Bonfiglio, and L. Raffo, A charge-modulated FET for detection of biomolecular processes conception, modelling, and simulation. IEEE Trans. Electron Devices 53, 158-166 (2006). 

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