c28420-lecture2-tutorial-2009 - C28420 Lecture 2 Tutorial...

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C28420: Lecture 2 Tutorial - Use of ProCAMD and Database for solvent selection The exercises during the tutorial will cover searching for solvents through the database search engine in ICAS and through generation of candidates through ProCAMD in ICAS. 1. Method of Solvent Selection and Design The solvent selection/design problem solution is divided into the following four main steps: Step 1 (stage 1) : Problem Formulation – here, the CAMD problem is defined in terms of target properties (both the identity of the property as well as their target values). Step 2 (stage 2) : Initial Search - generate initial list of candidates through a search of a database (if available). This provides a good idea of which types of molecules one should be looking for. Note that the search should be made only with respect to the pure component target properties as a search with respect to mixture properties may not be possible. Step 3 (stage 2) : Generate and Test - use any CAMD technique (and software) to automatically generate and test candidates. The selected CAMD technique should be able to generate molecular structures and evaluate their properties with respect to the specified target properties. Step 4 (stage 3) : Verification – here, the selected candidates are further analyzed in terms of their performance when they are applied for their designed use. Models capable of simulating their performance in their process of application are needed. These models may be process simulation models as well as product application models (such as delivery of an active ingredient). 1.1 Solvent Substitution Exercise We have phenol deposits as a solid and we need to clean the equipment before our product can be produced. We already know that we can use benzene or toluene to dissolve the phenol. We would like to investigate if it is possible to use a more environmentally friendly anti-solvent to extract the phenol.
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