How do people deal with substances that are not included in PROII?
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Often, the materials we need cannot be found in PROII’s database. How do you guys solve this problem in such cases? Following the steps mentioned on the second floor, can only a new component name be defined, right? What I want to ask is: generally, do people define properties or functional groups, and how are they defined? What should we pay attention to? Let’s share our experiences. This post was last edited by zbh15818 on 2008-12-3 at 14:10.]
In the window for selecting components, there is a “user-defined...” button that allows you to define a custom component.
1. Estimation of properties of pure components using the UNIFAC group contribution method； 2. The ProPred group contribution method (from 8.2 onward) is used to estimate the properties of pure components. The Fill Options of the thermodynamic approach select certain estimation methods for estimating missing binary parameters, but the accuracy depends on luck.
It’s best to find one with similar properties from PROII to use as a substitute. If we use the UNIFAC group contribution method to estimate the properties of pure components, do we need many property parameters for those components?
It is possible to construct the desired substance using group contribution methods for energy calculation, but it is difficult to guarantee its properties; it is best to include as many other properties as possible as well.
Using Unifac, it is possible to estimate physical properties based on groups, but obtaining the physical property data through experimental methods gives more certainty