1. Simple Flash Unit in Mathematica Linked to CHEMCAD

Published: 8 April 2024| Version 1 | DOI: 10.17632/smzy2998df.1


CHEMCAD is a suite of software for the simulation of chemical processes and the design of 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. This data set provides instructions with an example for connecting CHEMCAD to Mathematica through Excel. 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. Files and instructions for connecting the software using Mathematica Link for Excel are included. The software prerequisites are working, licensed copies of Mathematica, CHEMCAD, and Mathematica Link for Excel. The results are interesting because a wide range of advanced design and simulation equations can be posed in Mathematica and run live in CHEMCAD.


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 a published problem from the textbook by Seader and Henley [Reference 1]. The calculation results were then 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 did not use the K-values from the figures recommended in the problem statement. 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). 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, using K-values from Fig. 2.8 or 2.9. Component mole fraction (z) Methane 0.005 Ethane 0.595 n-Butane 0.400 Reference 1: J. Henley and E. Seader, Separation Process Principles, New York: Wiley, 1998, Problem 4.39, p. 227.


US Military Academy


Chemical Engineering, Chemical Process, Linked Data, Chemical Processing, Computer Simulation, Unit Operations, Equipment Design, Industrial Chemical, Industrial Equipment, Chemical Engineering Design