4. Connecting CHEMCAD to the Wolfram Cloud for Flash Calculations

Published: 8 April 2024| Version 1 | DOI: 10.17632/3b8n72m28v.1


CHEMCAD is a suite of software for the simulation of chemical processes and the design of process equipment. Mathematica is an entirely different type of software, providing powerful computer algebra tools and mathematical functions for the theoretical or numerical solution of advanced mathematical problems. Mathematica can be run locally on the desktop and through the Wolfram Cloud. Either platform allows the deployment of functions to the Wolfram Cloud, and these functions can be accessed over the internet in Excel. In Reference 1, we showed how to connect CHEMCAD to Excel using Mathematica Link For Excel, which runs locally on the desktop computer. This data set extends that study by providing instructions with an example for connecting CHEMCAD to Mathematica functions deployed on the Wolfram Cloud. The connection is made using CHEMCAD data mapping to Excel running Wolfram Cloud Connector. The example is a simple flash calculation with a fully specified feed stream split by the flash into vapor and liquid streams. The calculation uses ideal Raoult's Law K values. Similarly to Reference 2, we invoked the symbolic engine in Mathematica, specifying only the governing equations and letting Mathematica arrive at the solution. The results are interesting because they demonstrate that a wide range of advanced design and simulation equations can be posed in Mathematica, deployed to the cloud, and run live in CHEMCAD by many users. Files and instructions for connecting the software using Wolfram Cloud Connector are included. The software prerequisites are working, licensed copies of Mathematica, CHEMCAD, and Mathematica Link for Excel. Users without licenses can request free trials from the vendors.


Steps to reproduce

We took the following steps to verify that the software connectivity, data maps, and calculations are working correctly. The work was verified by replicating the results in Reference 1. The results were also compared to the results produced by CHEMCAD. In all cases, we achieved nearly the same answers as CHEMCAD, with very small differences seen in the compositions of the product streams. The problem statement is given below. For consistency between our solution and CHEMCAD, we used the vapor pressure equation and constants recommended by CHEMCAD (equation 101) and set the K-value model in CHEMCAD's thermodynamic settings to ideal (ideal vapor pressure) instead of the typical Antoinne equation. We also had each contributor download the files and follow the procedure in the instructions file to make sure the guidance is correct. Problem Statement: Find the bubble-point temperature of the following mixture at 50 psia, where z is the mole fraction in the feed: Component mole fraction (z) Methane 0.005 Ethane 0.595 n-Butane 0.400 References [1] Biaglow, Andrew; Cowart, Sam (2023), “Simple Flash Unit in Mathematica Linked to CHEMCAD”, Mendeley Data, V1, doi: 10.17632/smzy2998df.1 [2] Biaglow, Andrew (2023), “Improved Membrane Unit in Mathematica Linked to CHEMCAD ”, Mendeley Data, V1, doi: 10.17632/nz7p8bhhs3.1


US Military Academy


Chemical Engineering, Cloud Computing, Chemical Process, Membrane, Chemical Processing, Computer Simulation, Unit Operations, Flash Plant, Equipment Design, Industrial Chemical, Chemical Engineering Design