How to simulate nitromorpholine using the structure generator in virtual components
Thread Content
When performing process simulation of the extractive distillation column in the butylene concentration unit, formamidomethane is not available in the HYSYS database. Its molecular formula is C5H9NO2, with a boiling point of 236°C and a density of 1210 kg/m3. A virtual component based on the boiling point was used, but the simulation results for the extractive distillation column showed significant deviations from the actual data. Considering the use of a structure generator to simulate virtual components, simulation is carried out using four functional groups (CHO for the formyl group, CH, NH2 for the amino group, and CH2OCH2 for the ether group). The resulting boiling point is approximately 130°C, with a density of 788 kg/m3, which differs significantly from the actual values. How to simulate carbamomorpholine as a virtual component? It involves extraction, and it should be related to specific functional groups; as for how to classify these functional groups and how to carry out the simulation.
Regarding your question, if you want to use HYSYS to simulate formamidomorpholine and no relevant data is available in the database, you can follow these steps to create virtual components and carry out simulations: 1. **Determine the compound structure**: First, identify the chemical structure of formamidomorpholine, as this is crucial for subsequent group segmentation. 2. **Group separation**: Break down the chemical structure of formamidomorpholine into several groups. Generally, this step needs to be carried out based on the properties of the compound; for example, it can be classified as CHO (formyl group), NH2 (amino group), etc. For each group, try to select a standard group with values similar to those in the available data. 3. **Use of the UNIFAC model**: The UNIFAC (Unified Functional Group Activity Coefficient) model is utilized to predict the thermodynamic properties of mixtures. Enter the information of the segmented groups, and the model is used to calculate key parameters such as the boiling point and density of formamidomorpholine. 4. **Create virtual components**: Create virtual components in HYSYS based on the data obtained above. Appropriate thermodynamic models and property calculation methods should be selected to ensure that the chosen model can accurately describe the extraction and distillation processes. 5. **Process simulation adjustment**: Apply the newly created virtual component to the process simulation of the extractive distillation column. Observe the deviation between the simulation results and experimental or industrial data, and if necessary, return to step two to re-evaluate the group classification and data input. 6. **Parameter optimization**: Based on the simulation results, adjust the parameters of the virtual components (such as critical temperature and critical pressure) to make the simulation results more consistent with actual operating conditions. Through the above steps, compounds with missing data can be accurately simulated using a structure generator, enabling more realistic process simulation in HYSYS. .
Isn’t NFM available in ASPEN PLUS?
It’s not available in HYSYS, and I can’t use ASPEN.
HYSYS property method and component selection: ASPEN PROPERTIES.
Thank you for the advice. In HYSYS, I found formamidomorpholine in the ASPEN component database; aside from formamidomorpholine, there are more than a dozen other substances. Two lists of components appear – one from HYSYS and one from ASPEN. How should these two lists be used? Do they need to be unified into the ASPEN component list? ? I would appreciate some guidance.
Unified to ASPEN component list
In HYSYS, all components (including nitroformylmorpholine) are included in the ASPEN component list, but the binary interaction parameters MLQKIJ are set to 0 and RKTKIJ is empty; how can these binary interaction parameters be estimated (there is no button in HYSYS for estimating them–they are simply unknown).