Target compositions optimization

The target composition of the undesirable species in each MSA is assigned by the designer based on the specific circumstances of the application. The nature of such circumstances may be physical (e.g., maximum solubility of the pollutant in the MSA), technical (e.g., to avoid excessive corrosion, viscosity or fouling), environmental (e.g., to comply with environmental regulations), safety (e.g., to stay away from flammability limits), or economic (e.g., to optimize the cost of subsequent regeneration of the MSA). 

The CHARMEN synthesis problem can be stated as follows Given a number Nr of waste (rich) streams and a number Ns of lean streams (frtiysical and reactive MSAs), it is desired to synthesize a cost-effective network of physical and/or reactive mass exchangers which can preferentially transfer certain undesirable species from the waste streams to the MSAs. Given also are the flowrate of each waste stream, G,, its supply (inlet) composition, yf, and target (outlet) composition, y/, and the supply and target compositions, Xj and jc for each MSA. In addition, available for service are hot and cold streams (process streams as weU as utilities) that can be used to optimize the mass-exchange temperatures. 

It is worth pointing out that the bypassed portion in Fig. 10.2 is an optimization variable. The bypass is strongly linked to the selection of a target composition for the VOC in the outlet gas. At first glance, it may appear that the target composition is calculated via... 

Site composite curves can be used to represent the site heating and cooling requirements thermodynamically. This allows the analysis of thermal loads and levels on site. Using the models for steam turbines and gas turbines allows cogeneration targets for the site to be established. Steam levels can be optimized to minimize fuel consumption or maximize cogeneration. A cost trade-off needs to be carried out in order to establish the optimum trade-off between fuel requirements and cogeneration. 

Maximum water reuse can be identified from limiting water profiles. These identify the most contaminated water that is acceptable in an operation. A composite curve of the limiting water profiles can be used to target the minimum water flowrate. While this approach is adequate for simple problems, it has some severe limitations. A more mathematical approach using the optimization of a superstructure allows all of the complexities of multiple contaminants, constraints, enforced matches, capital and operating costs to be included. A review of this area has been given by Mann and Liu21. 

An adequate vapor pressure of the compound to be studied is a prerequisite for the experiment atypical vapor pressure is about 15 torrs for heavier targets lower, for molecules of light atoms higher vapor pressure is needed. If there is uncertainty in the vapor composition or it is necessary to optimize it, a simultaneous mass spectrometric investigation, ultimately, a combined mass spectrometric-electron diffraction experiment may be useful. Such a combined scheme is shown in Figure 2. 

The receptor relevance of BCUT descriptors has inspired several groups to apply them in conjunction with other methods. Beno and Mason reported the use of simulated annealing to optimize library design using BCUT chemistry space and four-point pharmacophores concurrently (33) and the use of chemistry spaces in conjunction with property profiles (52). The application of such composite methods to target class library design is readily apparent. Pirard and Pickett reported the application of the chemometric method, partial least squares discriminant analysis, with BCUT descriptors to successfully classify ATP-site-directed kinase inhibitors active against five different protein kinases... 

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