Selection and determination of thermodynamic methods in simulation
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Two simulations were conducted successively. For the first one, it was 70% ethanol； Isopropylbenzene 17% ； Phenylethylidene ； Dimethylbenzyl alcohol. Second, 65.1% ethanol ； Isopropylbenzene 15.81% ； Water 7% ； Phenylethylidene ； Dimethylbenzyl alcohol. For the first one, I used NRTL, while it was very difficult to achieve convergence using NRTL for the second one; convergence was easier with GS. Why is this? This post was last edited by visavis on 2009-3-30 16:25.]
Convergence is not the key issue; this must be kept in mind. The application of GS to this highly polar system is inappropriate both theoretically and empirically; therefore, the likelihood that the obtained results are accurate is very low.
What is used to determine whether the result is accurate?
Are you learning software or using it? If you’re learning software, you don’t need to worry about accuracy; when using software, you need to compare it with the actual situation. If it’s a new design, then judgment has to be based on experience, and when it comes to experience, that’s something hard to quantify. This post was last edited by LTY on 2008-1-18 12:18.]
Simulations may involve calculations related to towers, so using different thermodynamic properties results in different outcomes.