Declare the components and their ions in the components section. Then go to the properties estimation section and select molecular structure. Then select each new component one at a time and go to the graphic display and draw the chemical bonds and atoms including any unbalanced electric charges.
Close the graphic display and save the sketch as a mol file when it offers a chance. Then refresh the dialog box for that component until your structure appears in the dialog window. Next click on the option estimate properties. The physical chemistry routine then calculates the properties as best as it is able. Sometimes it doesn't match all the bond groups or recognize all the symmetries. In those cases you can either modify the structure slightly or read through the list of possible bond groups and choose one similar to the unmatched group.
As always you should check the results by independent means or a simulation for which where are laboratory results available. In rare cases a different component must be substituted in the properties calculation to get the correct answer.
Under properties, go to components, then click user defined tab. It should show you a place where you type in the name of the component. Type in the name, then press next, thereafter it will ask for the properties for the components, l suggest you use chemistry hand book to look for the chemical properties and there after insert the values, there press finish, your component will be defined by Aspen Plus
in aspen plus, in properties>> components>> user defined tab.
you can give structure and formula or other parameters. you can add anion and cathode parts of IL
Hello I use this topic to show my question too. I used the same approach suggest for Jerry, creating new compound by drawing. However my new compound is solid one, and them It's necessary more data such as information about the CP and Molar volume. The Cp problem I already had my awser but for molar volume not.
The Aspen Plus are send a message that I didn´t Input the VSPOLY values for the solids create. The problem is, where can I change or input this values in Aspen Plus enviroment?
This question is very interesting, our research group developed a methodology for performing process simulations with AspenONE simulators using ionic liquids.
First step is the creation of the ionic liquid in the simulator, for this, ionic liquids are created as pseudocomponents, having to add the density at 60 ° F, molecular weight and normal boiling temperature (NBP). We have verified for a very high amount of ionic liquids the estimation of pure properties such as density and heat capacity have an error less than 10% compared with experimental data.
Since NBPs are not possible to measure experimentally, we resort to theoretical descriptions of vapor pressures to complete this specification.
The estimation of the viscosities fails so it is advisable to use experimental data for the adjustment of Andrade’s equation if operations in which the viscosity is relevant are used.
The methodology proposed by our group also allows the description and prediction of systems with ionic liquids in which there is no experimental data since we used molecular simulation (COSMO-RS) to calculate the densities and vapor pressures. In addition, incorporating COSMO data into Aspen Plus using the COSMOSAC thermodynamic package, allows us to calculate the activity coefficients of the mixtures and in this way we can carry out multi-component process simulations.
In order not to expand further, I will add here the bibliography of interest where you can understand the methodology and see the validations regarding experimental data of the systems studied.
Finally, comment that we are going to publish a free database of at least 100 ionic liquids to perform process simulations in AspenONE process simulators.
Any questions you can write to me or our email.
