Software PCMS

Once APMs have been created in the AIMS, a process control and monitoring software (PCMS) module can be constructed that provides for two-way communication between a database that contains the APMs and the instrument control software. This software allows for the retrieval of APM data from the AIMS by a production scientist and transfer to the instmment control software. Electronic transfer of APMs between unit operations in this manner allows for (a) charting of APM progress on the production floor and (b) collection of APM audit data. The PCMS will facilitate maximal process control for the automated chemical synthesis platform. Functionalities for the array information management and process control management software are summarized in Table 3. 

The most popular of the SCRF methods is the polarized continuum method (PCM) developed by Tomasi and coworkers. This technique uses a numerical integration over the solute charge density. There are several variations, each of which uses a nonspherical cavity. The generally good results and ability to describe the arbitrary solute make this a widely used method. Flowever, it is sensitive to the choice of a basis set. Some software implementations of this method may fail for more complex molecules. 

The simulation of heat transfer in a PCM in simple geometry as well as in a whole storage as described above can be done with many mathematical and engineering software tools like MathCad and EES. Better results can be achieved with commercial CFC solutions like FLUENT that only require very basic knowledge on numerical methods for heat transfer. 

Robert s team [76-78] performed ab initio and DFT calculations using Gaussian 03W v6.0 [80] on various amineboranes (Table 13.3). In Gaussian 03W, the aqueous media was modeled using a continuum of constant dielectric constant the Polarizable Continuum Model (PCM) solvation method in its lEFPCM (Integral Equation Formalism) version [81]. The latest version of HyperChem (v7.51) [19] was also used to perform PM3 calculations since this software does contain the parameters for the boron atom, as opposed to the original PM3 model. Ab initio and DFT calculations were also performed directly in HyperChem without any add-on. In HyperChem,... 

Recognizing the limitations of fixed PCM samples in music synthesizers, the Downloadable Sounds (DLS) specification was added to MIDI. This provides a means to load PCM into a synthesizer and use MIDI commands to play it back. Essentially any instrument/percussion sound can be replaced with arbitrary PCM, making it possible to control large amounts of recorded sounds. The emergence of software synthesizers on PC platforms has made the use of DLS more feasible than in earlier days when the samples were contained in a static ROM within a hardware synthesizer. 

Figure 11.2 Comparison of total energies (on a logarithmic scale) for aqueous amino acids, where the solute is described using the amber99 force field and the solvent is a dielectric continuum. The continuum electrostatics problem is solved either by finite-difference solution of Poisson s equation using the APBS software [5], or else using two different forms of lEF-PCM (X = DAS orX = SAD as described in Section 11.2.2.1). What is plotted is the difference ief-pcm — E apbs between these two solutions. The APBS and lEF-PCM solute cavities are identical. APBS calculations used a 193 x 193 x 193 grid with a grid resolution of 0.1 A, whereas lEF-PCM calculations used 590 Lebedev points per atomic sphere with Gaussian blurring.

The Process Control Modules (PCM) software can be downloaded from www.wiley.com/college/seborg onto the user s computer. Then double-click on the PCM file, and follow the instructions on the installer to install the software. Note that MATLAB should be installed in order to use these modules. During the installation, users can create a shortcut icon to the software on their desktop (recommended). 

There are two ways to execute the software the first is to double-click the PCM button on the desktop, which launches MATLAB and the PCM interface (Figure H.l), and the other way is to open MATLAB manually and to call the PCM software by pointing to the PCM installation folder and typing PCM , followed by the Enter key. 

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