Product-difference algorithm example

Although a great step forward, these methods had a common problem in the restricted formulation of the scoring function. The monomer frequency algorithms are difficult to extend to more than two objectives as they are order dependent and therefore are unable to compare different solutions without great effort. For the stochastic, product based algorithms, a decision has to be made regarding how important each objective is for example does diversity... 

The yield of the expected reaction product was used in an example as the feedback to a genetic algorithm (GA) driven method that proposes a new set of reaction conditions. After some cycles of synthesis and analysis the yield of this reaction was significantly improved by using better reaction conditions. In a second step, a set of different MCRs using a set of different conditions for each of them was carried out in parallel and optimized with a GA to find common optimal conditions [29]. 

Chemical speciation in soil solutions and other natural waters can be calculated routinely with a number of software products offered in a variety of computational media.27 30 Five examples of these products are listed in Table 2.5. They differ principally in the method of solving the chemical equilibrium problem numerically, or in the chemical species and equilibrium constants considered, or in the model used to estimate single-species activity coefficients. Irrespective of these differences, all the examples follow a similar algorithm ... 

Only a few modifications of the algorithm were required to make it applicable to absorption and reboiled absorption. The changes were mainly in the handling of the enthalpy and total mass balance equations to accommodate different specification combinations involving the reflux, heat duties, and top and bottom product flow rates. The results of two example problems, one each for absorption and reboiled absorption, are shown in Table II. 

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