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CAPE-OPEN Discussions about use and implementation of the CAPE-OPEN standard 2023-06-08T06:59:04+00:00 http://cape-open-forum.org/feed.php?f=65 2023-06-08T06:59:04+00:00 2023-06-08T06:59:04+00:00 http://cape-open-forum.org/viewtopic.php?t=763&p=2766#p2766 <![CDATA[Process modelling and simulation • Re: Gibbs Reactor: Solution Failed]]>
"Will it work" is of course a different question to "is it realistic" - in particular if you use a Gibbs reactor that tries to evaluate chemical equilibrium exactly from how you define your chemical potentials (fugacity, activity, ...)

Statistics: Posted by jasper — 08 June 2023, 06:59

]]> 2023-06-07T20:07:28+00:00 2023-06-07T20:07:28+00:00 http://cape-open-forum.org/viewtopic.php?t=763&p=2765#p2765 <![CDATA[Process modelling and simulation • Re: Gibbs Reactor: Solution Failed]]>
For example, I know that there will be a solid precipitate from the product of the second reaction, but I won't set it up as solid-only compound instead of I will classify it in some other way else. I also know that its melt temperature is under the reactor's temperature.

Statistics: Posted by deliobs — 07 June 2023, 20:07

]]> 2023-06-07T06:30:08+00:00 2023-06-07T06:30:08+00:00 http://cape-open-forum.org/viewtopic.php?t=763&p=2764#p2764 <![CDATA[Process modelling and simulation • Re: Gibbs Reactor: Solution Failed]]>
The way the problem is attached, the Gibbs reactor is configured to solve for the solid phase, which is not an option because you have non-solid compounds in there.

TEA has only very limited support for solid-only compounds. They can only be used in a solid phase, and may not appear in a liquid or vapor phase. All other compounds on the other hand may not appear in the solid phase. Hence, you cannot mix these in a single phase. And the Gibbs reactor is a single phase reactor.

I suppose what you are after is minimize Gibbs energy at phase equilibrium? This would put solid only compounds in a solid phase and other compounds in vapor and/or liquid. The Gibbs reactor will not do that however - you'd need to make a custom unit operation for that (e.g. Matlab, Scilab, Excel, Python, C++, ...) and perform the minimization (note: you need formation terms in there so use enthalpyF-T*entropyF for Gibbs energy as GibbsEnergy may or may not contain formation terms, and at phase equilibrium you will need to sum this value, multiplied by phase fraction, over all phases present at phase equilibrium) but be aware that a multiphase Gibbs minimization problem is not per se that straight forward due to local minima.

Statistics: Posted by jasper — 07 June 2023, 06:30

]]> 2023-06-07T00:31:24+00:00 2023-06-07T00:31:24+00:00 http://cape-open-forum.org/viewtopic.php?t=763&p=2763#p2763 <![CDATA[Process modelling and simulation • Gibbs Reactor: Solution Failed]]>
1: (c6h5)3CCl(l) + CH3OH (l) ----> (c6h5)3COCH3(l) + HCl(l)
2: (c6h5)N(l)+ HCl(l) ----> (c6h6)NHCl(s)

For assurance a system in liquid state, I pressurized the feed and under 10 atm and the inlet temperature is 25 C. The main reaction is the number 1, but number 2 also happened due to system dilution and my troubles are laying on that reaction. After run the simulation I'm getting the following errors from the simulation report as follows

+++ specifications +++

Temperature:317.417470643401 K
Pressure drop:0 Pa
Tolerance:0.0001
Maximum iterations:1000

+++ no solution +++

Solution failed: Failed to calculate entropyF, enthalpyF and their derivatives: CalcSinglePhaseProp failed: Property evaluation using equation of state failed: Missing critical properties for one or more compounds

This problem belongs to Example 5-1. Scoot Fogler, Kinetic and Chemical Engineering Reactions (3rd edition)

Statistics: Posted by deliobs — 07 June 2023, 00:31

]]> 2022-03-28T11:53:02+00:00 2022-03-28T11:53:02+00:00 http://cape-open-forum.org/viewtopic.php?t=746&p=2665#p2665 <![CDATA[Process modelling and simulation • Re: Heat exchanger and pumping]]>
f the heat exchanger is heating, pump first (less chance on cavitation).
If the heat exchanger is cooling, cool first then pump. Note that pumping will increase temperature a bit.

Statistics: Posted by jasper — 28 March 2022, 11:53

]]> 2022-03-28T10:18:52+00:00 2022-03-28T10:18:52+00:00 http://cape-open-forum.org/viewtopic.php?t=746&p=2664#p2664 <![CDATA[Process modelling and simulation • Heat exchanger and pumping]]> Statistics: Posted by thubelihle — 28 March 2022, 10:18

]]> 2021-11-14T17:22:27+00:00 2021-11-14T17:22:27+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2618#p2618 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> MOSAICmodelling has been used to from the description through equations of the calculation method of the Unit Operation.

Statistics: Posted by colancto — 14 November 2021, 17:22

]]> 2021-10-28T07:52:11+00:00 2021-10-28T07:52:11+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2614#p2614 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by jasper — 28 October 2021, 07:52

]]> 2021-08-07T05:10:31+00:00 2021-08-07T05:10:31+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2599#p2599 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by tauha35 — 07 August 2021, 05:10

]]> 2021-08-03T11:06:31+00:00 2021-08-03T11:06:31+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2596#p2596 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by jasper — 03 August 2021, 11:06

]]> 2021-08-01T03:34:59+00:00 2021-08-01T03:34:59+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2595#p2595 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by tauha35 — 01 August 2021, 03:34

]]> 2021-07-30T09:27:13+00:00 2021-07-30T09:27:13+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2594#p2594 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by jasper — 30 July 2021, 09:27

]]> 2021-07-30T09:17:21+00:00 2021-07-30T09:17:21+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2593#p2593 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by tauha35 — 30 July 2021, 09:17

]]> 2021-07-29T06:51:17+00:00 2021-07-29T06:51:17+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2592#p2592 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by jasper — 29 July 2021, 06:51

]]> 2021-07-27T14:41:44+00:00 2021-07-27T14:41:44+00:00 http://cape-open-forum.org/viewtopic.php?t=732&p=2591#p2591 <![CDATA[Process modelling and simulation • Re: Thermo export property packages]]> Statistics: Posted by tauha35 — 27 July 2021, 14:41

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