Computational Errors of Gas Mixtures Containing 1-Pentene, 1,3-Butadiene, and Butene Isomers in CCP #81
Description
During the evaluation of gas mixtures, computational errors occur when specific hydrocarbon species are included. Notably, the presence of 1-pentene and 1,3-butadiene in the gas composition leads to a failure in the calculation of the thermodynamic gas state. Similarly, when cis-2-butene and trans-2-butene are simultaneously present in the mixture, the CCP library fails to compute the gas state. However, when each of these isomers is introduced individually, the calculation proceeds without errors.