dwsim-users — DWSIM Users Mailing List

[dwsim-users] New package available for DWSIM

[Daniel W. <dan...@gm...>]

Hi all,

A new library/add-on is available for DWSIM.

The Advanced EOS Library is a bridge which connects DWSIM on Windows and
Linux to a collection of open-source MATLAB/Octave routines which implement
various Equations of State, including PC-SAFT with support for associating
compounds and the Perturbed-Hard-Sphere-Chain (PHSC).

The original project (http://hpp.uva.es/open-source-software-eos/) consists
in a set of MATLAB programs for the calculation of phase equilibrium and
other thermodynamic properties using different equations of state
(classical cubic equations, cubic equations with excess Gibbs energy mixing
rules, group contribution equations and SAFT equations). All programs are
open-source and have been designed to be easily reusable using an
object-oriented programming methodology.

This library exposes these programs to DWSIM as fully-implemented Property
Packages by running them in Octave (https://www.gnu.org/software/octave/)
and reading the results through a C# interface (
https://www.codeproject.com/Articles/342007/OctaveSharp-Running-GNU-Octave-with-Csharp
).

More information:
http://dwsim.inforside.com.br/wiki/index.php?title=Advanced_EOS_Library

Regards,
Daniel

[dwsim-users] DWSIM 4.1 Debian installer package

[Daniel W. <dan...@gm...>]

Hi,

A Debian Software Package installer is now available for DWSIM 4.1. Check
it out: https://gumroad.com/l/pxzNJ

There may be some permission issues regarding the automatic updater, if you
see something unexpected going on, please let me know.

Regards
Daniel

Re: [dwsim-users] Dwsim-users Digest, Vol 13, Issue 2

[Mohamed T. <sag...@gm...>]

Greetings, pleas reactive my account .

بتاريخ ٢٠١٦/٠٨‏/٢٠ ٢:٠٥ ص، كتب <dws...@li...>:

> Send Dwsim-users mailing list submissions to
>         dws...@li...
>
> To subscribe or unsubscribe via the World Wide Web, visit
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>
> You can reach the person managing the list at
>         dws...@li...
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Dwsim-users digest..."
>
>
> Today's Topics:
>
>    1. Re: Shortcut Distillation: DWSIM 3 vs DWSIM 4 (Daniel Wagner)
>    2. DWSIM 4.0 Update 1 (Daniel Wagner)
>    3. Inorganic Acid interaction parameters (Hector Perez)
>    4. (no subject) (Hector Perez)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 3 Aug 2016 12:53:52 -0400
> From: Daniel Wagner <dan...@gm...>
> Subject: Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4
> To: Hector Perez <hpe...@gm...>
> Cc: "dws...@li..."
>         <dws...@li...>
> Message-ID:
>         <CAJ3X9UqfphruJf2Lp6+7U=xgE963McbKyZG3+skSRn60xGVPPQ@mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Hector,
>
> DWSIM 4 is faster but not THAT fast. Maybe it is something specific to your
> case that was "accidentally" optimized...
>
> 2016-08-02 16:45 GMT-04:00 Hector Perez <hpe...@gm...>:
>
> > Hi Daniel,
> >
> > I've downloaded the new DWSIM 3.7 and 4.0. I was wondering if you could
> > tell me why DWSIM 4 is so much faster (it does 1000 iterations in a
> > Distillation column in a split second, whereas DWSIM 3 takes a long time
> > [minutes])?
> >
> > Thanks
> >
> > Hector D. Perez
> >
> > On Fri, Jul 29, 2016 at 10:32 AM, Daniel Wagner <dan...@gm...>
> > wrote:
> >
> >> Release Candidate 1 (RC1) was released yesterday =>
> >> https://sourceforge.net/projects/dwsim/files/DWSIM/
> DWSIM%204.0/DWSIM_bin_v40_RC1.exe/download
> >>
> >> Add your user.pcd file to the main Chemsep PCD file and you'll be able
> to
> >> run the simulation I've attached earlier.
> >>
> >> 2016-07-29 11:23 GMT-04:00 Hector Perez <hpe...@gm...>:
> >>
> >>> Is the RC1 release the same as Preview 4?
> >>>
> >>> I have attached the ChemSep pcd file that has H2SO4.
> >>>
> >>> Thanks, Daniel. This is an interesting system. From what I've gathered
> >>> from literature, H2SO4 is used to break the Nitric acid/water
> azeotrope to
> >>> improve the nitric acid recovery.
> >>>
> >>> Hector D. Perez
> >>>
> >>> On Fri, Jul 29, 2016 at 10:09 AM, Daniel Wagner <dan...@gm...>
> >>> wrote:
> >>>
> >>>> I've created a simulation with a ChemSep column but it doesn't have
> >>>> Sulfuric Acid on its database. Maybe you could add it using the PCD
> Manager.
> >>>>
> >>>> 2016-07-29 11:01 GMT-04:00 Daniel Wagner <dan...@gm...>:
> >>>>
> >>>>> Try this with the latest DWSIM 4 release (RC1). You won't be able to
> >>>>> reproduce the results from the shortcut column in a rigorous one
> because
> >>>>> your system is extremely non-ideal...
> >>>>>
> >>>>> Daniel
> >>>>>
> >>>>> 2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:
> >>>>>
> >>>>>> Thanks Daniel. I'll be looking forward to the releases. I was trying
> >>>>>> to do it with ChemSep, but had some convergence issues with the
> column.
> >>>>>> I'll see if I can get one or the other to converge and use that
> one. Thank
> >>>>>> you.
> >>>>>>
> >>>>>> Hector D. Perez
> >>>>>>
> >>>>>> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...
> >
> >>>>>> wrote:
> >>>>>>
> >>>>>>> This is after applying the same fix to DWSIM 3:
> >>>>>>>
> >>>>>>>
> >>>>>>> A final v3.7 build will be released together with DWSIM v4.0 with
> >>>>>>> some critical bug fixes for those who prefer v3. They can be
> installed
> >>>>>>> side-by-side on the same machine.
> >>>>>>>
> >>>>>>> Regards
> >>>>>>> Daniel
> >>>>>>>
> >>>>>>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
> >>>>>>>
> >>>>>>>> Hi Hector,
> >>>>>>>>
> >>>>>>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
> >>>>>>>> additional checks to ensure convergence. In DWSIM 3 it is
> converging
> >>>>>>>> earlier than expected for your case.
> >>>>>>>>
> >>>>>>>> And you're still struggling with this system in DWSIM. You really
> >>>>>>>> should use ChemSep's column and thermo models through the
> CAPE-OPEN
> >>>>>>>> interface.
> >>>>>>>>
> >>>>>>>> Daniel
> >>>>>>>>
> >>>>>>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
> >>>>>>>>
> >>>>>>>>> Hi Daniel,
> >>>>>>>>>
> >>>>>>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric
> >>>>>>>>> Acid - Water system. However, I am getting very different
> results depending
> >>>>>>>>> on which version of DWSIM I use. I have checked that my settings
> are the
> >>>>>>>>> same in both simulations (NRTL constants and Inside-Out VLE flash
> >>>>>>>>> algorithm). DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4
> predicts
> >>>>>>>>> only 3 stages. I am running with a issue in DWSIM 3: it is not
> predicting
> >>>>>>>>> the actual number of stages (only predicts the minimum number)
> or the
> >>>>>>>>> optimal feed stage. Both of these values show NaN.
> >>>>>>>>>
> >>>>>>>>> I would appreciate any insight here.
> >>>>>>>>>
> >>>>>>>>> I still haven't gotten the rigorous columns to converge on these
> >>>>>>>>> simulations. If you have any tips here, I'd appreciate them.
> >>>>>>>>>
> >>>>>>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file
> >>>>>>>>> and the second one is the DWSIM 4 file.
> >>>>>>>>>
> >>>>>>>>> Thank you for your time,
> >>>>>>>>>
> >>>>>>>>> Hector D. Perez
> >>>>>>>>>
> >>>>>>>>
> >>>>>>>>
> >>>>>>>
> >>>>>>
> >>>>>
> >>>>
> >>>
> >>
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
>
> ------------------------------
>
> Message: 2
> Date: Thu, 4 Aug 2016 11:25:59 -0400
> From: Daniel Wagner <dan...@gm...>
> Subject: [dwsim-users] DWSIM 4.0 Update 1
> To: "dws...@li..."
>         <dws...@li...>
> Message-ID:
>         <CAJ3X9Upuce1QyoQRqafyM1rj10CWnfUx=twtzXaf4GGN6yo4tA@mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear users,
>
> An update for DWSIM 4.0 is available through the "Automatic Update" channel
> (Edit > General Settings > Other > Enable Automatic Updates).
>
> This update fixes some problems that arise when you add an Adjust or Spec
> logical block to the simulation and try to remove it, or save the
> simulation.
>
> Please notice that the auto updater will only work if you have full write
> access to the folder where DWSIM is installed. This is critical for users
> running DWSIM on Windows 8 or 10.
>
> Regards,
> Daniel
> -------------- next part --------------
> An HTML attachment was scrubbed...
>
> ------------------------------
>
> Message: 3
> Date: Sat, 13 Aug 2016 00:02:38 -0500
> From: Hector Perez <hpe...@gm...>
> Subject: [dwsim-users] Inorganic Acid interaction parameters
> To: dws...@li..., Daniel Wagner
>         <dan...@gm...>
> Message-ID:
>         <CAKTRF=_GsPzTS=KpdicssgtUJj+H51TrMo=KfgWvyDkNqPohQg@mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Daniel,
>
> I have some thermodynamic interaction parameters for aqueous H2SO4 and
> HNO3. I also have the pure component data for H2SO4. If you think this
> could be of benefit for the program, how can I share these with other DWSIM
> users?
>
> Thanks,
>
> Hector
> -------------- next part --------------
> An HTML attachment was scrubbed...
>
> ------------------------------
>
> Message: 4
> Date: Fri, 19 Aug 2016 19:04:58 -0500
> From: Hector Perez <hpe...@gm...>
> Subject: [dwsim-users] (no subject)
> To: Daniel Wagner <dan...@gm...>,
>         dws...@li...
> Message-ID:
>         <CAKTRF=-DC+JBc4oRbnE3SSGH3QtXomUuTbAVDHPu
> CA4...@ma...>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Daniel,
>
> I have attempted to replicate the electrolyte simulation from the wiki page
> using the latest version of DWSIM 4 (version 10). Water calculations are
> working well: pure water has a pH of 7 and as I change the Hydron molarity,
> the pH changes accordingly. Unfortunately, once I add 2 M NaCl with the
> same initial compositions as in the wiki, the solver fails to converge.
> Everything looks the same as in the wiki, but the new equilibrium stream
> composition is not updated, nor is the pH calculated right. Let me know if
> I'm missing something.
>
> Thanks,
>
> Hector
> -------------- next part --------------
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>
> ------------------------------
>
> ------------------------------------------------------------
> ------------------
>
>
> ------------------------------
>
> _______________________________________________
> Dwsim-users mailing list
> Dws...@li...
> https://lists.sourceforge.net/lists/listinfo/dwsim-users
>
>
> End of Dwsim-users Digest, Vol 13, Issue 2
> ******************************************
>

[dwsim-users] DWSIM for Android

[Daniel W. <dan...@gm...>]

Dear users,

DWSIM Simulator for Android is now available in Open Alpha testing stage:
https://lnkd.in/eESZVfK

Click on the above link to enter and download the app through the Play
Store.

Regards,
Daniel

Re: [dwsim-users] Compound creation error

[Daniel W. <dan...@gm...>]

Hi Hector,

If you want vapor pressure then you'll need to inform some critical
properties too (Tc, Pc and Acentric Factor at least).

Regards
Daniel

2016-08-23 10:01 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> I am having an issue with the compound creator utility. I created FeCl2,
> but have issues with the vapor pressure. I inputed data and made a
> regression, which worked very well. The regression parameters are saved in
> the xml file, but when I create a new simulation with this compound and I
> view it's properties, there is no vapor pressure data (NaN everywhere). I'm
> not sure what could be causing this. Any insight would be appreciated.
>
> Hector
>

[dwsim-users] Compound creation error

[Hector P. <hpe...@gm...>]

Hi Daniel,

I am having an issue with the compound creator utility. I created FeCl2,
but have issues with the vapor pressure. I inputed data and made a
regression, which worked very well. The regression parameters are saved in
the xml file, but when I create a new simulation with this compound and I
view it's properties, there is no vapor pressure data (NaN everywhere). I'm
not sure what could be causing this. Any insight would be appreciated.

Hector

Re: [dwsim-users] (no subject)

[<dan...@gm...>]

I'm really happy with the current code, I feel I'm finally on the right path after some years of failed attempts... 


Obter o Outlook para Android






On Fri, Aug 19, 2016 at 8:48 PM -0400, "Hector Perez" <hpe...@gm...> wrote:










Daniel,
I did that and got reasonable results. I tried 0.01 M HCl and got a pH close to 2 (2.31). Azeotrope VLE data for HCl/Water still doesn't match, but it's nice to be able to do pH calculations. I also tried it with 2M NaCl and got a pH of 7.27, which is close to the right value of 7.
Thanks,

Hector


On Fri, Aug 19, 2016 at 7:23 PM, Daniel Wagner <dan...@gm...> wrote:
Hi Hector,
The solver is still having some issues with parallel reactions. While I work on it, you can either choose to remove the water dissociation reaction or put it together with the salt one.
RegardsDaniel
2016-08-19 20:04 GMT-04:00 Hector Perez <hpe...@gm...>:
Hi Daniel,
I have attempted to replicate the electrolyte simulation from the wiki page using the latest version of DWSIM 4 (version 10). Water calculations are working well: pure water has a pH of 7 and as I change the Hydron molarity, the pH changes accordingly. Unfortunately, once I add 2 M NaCl with the same initial compositions as in the wiki, the solver fails to converge. Everything looks the same as in the wiki, but the new equilibrium stream composition is not updated, nor is the pH calculated right. Let me know if I'm missing something.
Thanks, 
Hector

Re: [dwsim-users] (no subject)

[Hector P. <hpe...@gm...>]

Daniel,

I did that and got reasonable results. I tried 0.01 M HCl and got a pH
close to 2 (2.31). Azeotrope VLE data for HCl/Water still doesn't match,
but it's nice to be able to do pH calculations. I also tried it with 2M
NaCl and got a pH of 7.27, which is close to the right value of 7.

Thanks,

Hector

On Fri, Aug 19, 2016 at 7:23 PM, Daniel Wagner <dan...@gm...> wrote:

> Hi Hector,
>
> The solver is still having some issues with parallel reactions. While I
> work on it, you can either choose to remove the water dissociation reaction
> or put it together with the salt one.
>
> Regards
> Daniel
>
> 2016-08-19 20:04 GMT-04:00 Hector Perez <hpe...@gm...>:
>
>> Hi Daniel,
>>
>> I have attempted to replicate the electrolyte simulation from the wiki
>> page using the latest version of DWSIM 4 (version 10). Water calculations
>> are working well: pure water has a pH of 7 and as I change the Hydron
>> molarity, the pH changes accordingly. Unfortunately, once I add 2 M NaCl
>> with the same initial compositions as in the wiki, the solver fails to
>> converge. Everything looks the same as in the wiki, but the new equilibrium
>> stream composition is not updated, nor is the pH calculated right. Let me
>> know if I'm missing something.
>>
>> Thanks,
>>
>> Hector
>>
>
>

Re: [dwsim-users] (no subject)

[Daniel W. <dan...@gm...>]

Hi Hector,

The solver is still having some issues with parallel reactions. While I
work on it, you can either choose to remove the water dissociation reaction
or put it together with the salt one.

Regards
Daniel

2016-08-19 20:04 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> I have attempted to replicate the electrolyte simulation from the wiki
> page using the latest version of DWSIM 4 (version 10). Water calculations
> are working well: pure water has a pH of 7 and as I change the Hydron
> molarity, the pH changes accordingly. Unfortunately, once I add 2 M NaCl
> with the same initial compositions as in the wiki, the solver fails to
> converge. Everything looks the same as in the wiki, but the new equilibrium
> stream composition is not updated, nor is the pH calculated right. Let me
> know if I'm missing something.
>
> Thanks,
>
> Hector
>

[dwsim-users] (no subject)

[Hector P. <hpe...@gm...>]

Hi Daniel,

I have attempted to replicate the electrolyte simulation from the wiki page
using the latest version of DWSIM 4 (version 10). Water calculations are
working well: pure water has a pH of 7 and as I change the Hydron molarity,
the pH changes accordingly. Unfortunately, once I add 2 M NaCl with the
same initial compositions as in the wiki, the solver fails to converge.
Everything looks the same as in the wiki, but the new equilibrium stream
composition is not updated, nor is the pH calculated right. Let me know if
I'm missing something.

Thanks,

Hector

[dwsim-users] Inorganic Acid interaction parameters

[Hector P. <hpe...@gm...>]

Hi Daniel,

I have some thermodynamic interaction parameters for aqueous H2SO4 and
HNO3. I also have the pure component data for H2SO4. If you think this
could be of benefit for the program, how can I share these with other DWSIM
users?

Thanks,

Hector

[dwsim-users] DWSIM 4.0 Update 1

[Daniel W. <dan...@gm...>]

Dear users,

An update for DWSIM 4.0 is available through the "Automatic Update" channel
(Edit > General Settings > Other > Enable Automatic Updates).

This update fixes some problems that arise when you add an Adjust or Spec
logical block to the simulation and try to remove it, or save the
simulation.

Please notice that the auto updater will only work if you have full write
access to the folder where DWSIM is installed. This is critical for users
running DWSIM on Windows 8 or 10.

Regards,
Daniel

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

Hi Hector,

DWSIM 4 is faster but not THAT fast. Maybe it is something specific to your
case that was "accidentally" optimized...

2016-08-02 16:45 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> I've downloaded the new DWSIM 3.7 and 4.0. I was wondering if you could
> tell me why DWSIM 4 is so much faster (it does 1000 iterations in a
> Distillation column in a split second, whereas DWSIM 3 takes a long time
> [minutes])?
>
> Thanks
>
> Hector D. Perez
>
> On Fri, Jul 29, 2016 at 10:32 AM, Daniel Wagner <dan...@gm...>
> wrote:
>
>> Release Candidate 1 (RC1) was released yesterday =>
>> https://sourceforge.net/projects/dwsim/files/DWSIM/DWSIM%204.0/DWSIM_bin_v40_RC1.exe/download
>>
>> Add your user.pcd file to the main Chemsep PCD file and you'll be able to
>> run the simulation I've attached earlier.
>>
>> 2016-07-29 11:23 GMT-04:00 Hector Perez <hpe...@gm...>:
>>
>>> Is the RC1 release the same as Preview 4?
>>>
>>> I have attached the ChemSep pcd file that has H2SO4.
>>>
>>> Thanks, Daniel. This is an interesting system. From what I've gathered
>>> from literature, H2SO4 is used to break the Nitric acid/water azeotrope to
>>> improve the nitric acid recovery.
>>>
>>> Hector D. Perez
>>>
>>> On Fri, Jul 29, 2016 at 10:09 AM, Daniel Wagner <dan...@gm...>
>>> wrote:
>>>
>>>> I've created a simulation with a ChemSep column but it doesn't have
>>>> Sulfuric Acid on its database. Maybe you could add it using the PCD Manager.
>>>>
>>>> 2016-07-29 11:01 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>>
>>>>> Try this with the latest DWSIM 4 release (RC1). You won't be able to
>>>>> reproduce the results from the shortcut column in a rigorous one because
>>>>> your system is extremely non-ideal...
>>>>>
>>>>> Daniel
>>>>>
>>>>> 2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>>
>>>>>> Thanks Daniel. I'll be looking forward to the releases. I was trying
>>>>>> to do it with ChemSep, but had some convergence issues with the column.
>>>>>> I'll see if I can get one or the other to converge and use that one. Thank
>>>>>> you.
>>>>>>
>>>>>> Hector D. Perez
>>>>>>
>>>>>> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...>
>>>>>> wrote:
>>>>>>
>>>>>>> This is after applying the same fix to DWSIM 3:
>>>>>>>
>>>>>>>
>>>>>>> A final v3.7 build will be released together with DWSIM v4.0 with
>>>>>>> some critical bug fixes for those who prefer v3. They can be installed
>>>>>>> side-by-side on the same machine.
>>>>>>>
>>>>>>> Regards
>>>>>>> Daniel
>>>>>>>
>>>>>>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>>>>>
>>>>>>>> Hi Hector,
>>>>>>>>
>>>>>>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>>>>>>>> additional checks to ensure convergence. In DWSIM 3 it is converging
>>>>>>>> earlier than expected for your case.
>>>>>>>>
>>>>>>>> And you're still struggling with this system in DWSIM. You really
>>>>>>>> should use ChemSep's column and thermo models through the CAPE-OPEN
>>>>>>>> interface.
>>>>>>>>
>>>>>>>> Daniel
>>>>>>>>
>>>>>>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>>>>>
>>>>>>>>> Hi Daniel,
>>>>>>>>>
>>>>>>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric
>>>>>>>>> Acid - Water system. However, I am getting very different results depending
>>>>>>>>> on which version of DWSIM I use. I have checked that my settings are the
>>>>>>>>> same in both simulations (NRTL constants and Inside-Out VLE flash
>>>>>>>>> algorithm). DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts
>>>>>>>>> only 3 stages. I am running with a issue in DWSIM 3: it is not predicting
>>>>>>>>> the actual number of stages (only predicts the minimum number) or the
>>>>>>>>> optimal feed stage. Both of these values show NaN.
>>>>>>>>>
>>>>>>>>> I would appreciate any insight here.
>>>>>>>>>
>>>>>>>>> I still haven't gotten the rigorous columns to converge on these
>>>>>>>>> simulations. If you have any tips here, I'd appreciate them.
>>>>>>>>>
>>>>>>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file
>>>>>>>>> and the second one is the DWSIM 4 file.
>>>>>>>>>
>>>>>>>>> Thank you for your time,
>>>>>>>>>
>>>>>>>>> Hector D. Perez
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Hector P. <hpe...@gm...>]

Hi Daniel,

I've downloaded the new DWSIM 3.7 and 4.0. I was wondering if you could
tell me why DWSIM 4 is so much faster (it does 1000 iterations in a
Distillation column in a split second, whereas DWSIM 3 takes a long time
[minutes])?

Thanks

Hector D. Perez

On Fri, Jul 29, 2016 at 10:32 AM, Daniel Wagner <dan...@gm...> wrote:

> Release Candidate 1 (RC1) was released yesterday =>
> https://sourceforge.net/projects/dwsim/files/DWSIM/DWSIM%204.0/DWSIM_bin_v40_RC1.exe/download
>
> Add your user.pcd file to the main Chemsep PCD file and you'll be able to
> run the simulation I've attached earlier.
>
> 2016-07-29 11:23 GMT-04:00 Hector Perez <hpe...@gm...>:
>
>> Is the RC1 release the same as Preview 4?
>>
>> I have attached the ChemSep pcd file that has H2SO4.
>>
>> Thanks, Daniel. This is an interesting system. From what I've gathered
>> from literature, H2SO4 is used to break the Nitric acid/water azeotrope to
>> improve the nitric acid recovery.
>>
>> Hector D. Perez
>>
>> On Fri, Jul 29, 2016 at 10:09 AM, Daniel Wagner <dan...@gm...>
>> wrote:
>>
>>> I've created a simulation with a ChemSep column but it doesn't have
>>> Sulfuric Acid on its database. Maybe you could add it using the PCD Manager.
>>>
>>> 2016-07-29 11:01 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>
>>>> Try this with the latest DWSIM 4 release (RC1). You won't be able to
>>>> reproduce the results from the shortcut column in a rigorous one because
>>>> your system is extremely non-ideal...
>>>>
>>>> Daniel
>>>>
>>>> 2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>
>>>>> Thanks Daniel. I'll be looking forward to the releases. I was trying
>>>>> to do it with ChemSep, but had some convergence issues with the column.
>>>>> I'll see if I can get one or the other to converge and use that one. Thank
>>>>> you.
>>>>>
>>>>> Hector D. Perez
>>>>>
>>>>> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...>
>>>>> wrote:
>>>>>
>>>>>> This is after applying the same fix to DWSIM 3:
>>>>>>
>>>>>>
>>>>>> A final v3.7 build will be released together with DWSIM v4.0 with
>>>>>> some critical bug fixes for those who prefer v3. They can be installed
>>>>>> side-by-side on the same machine.
>>>>>>
>>>>>> Regards
>>>>>> Daniel
>>>>>>
>>>>>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>>>>
>>>>>>> Hi Hector,
>>>>>>>
>>>>>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>>>>>>> additional checks to ensure convergence. In DWSIM 3 it is converging
>>>>>>> earlier than expected for your case.
>>>>>>>
>>>>>>> And you're still struggling with this system in DWSIM. You really
>>>>>>> should use ChemSep's column and thermo models through the CAPE-OPEN
>>>>>>> interface.
>>>>>>>
>>>>>>> Daniel
>>>>>>>
>>>>>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>>>>
>>>>>>>> Hi Daniel,
>>>>>>>>
>>>>>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric
>>>>>>>> Acid - Water system. However, I am getting very different results depending
>>>>>>>> on which version of DWSIM I use. I have checked that my settings are the
>>>>>>>> same in both simulations (NRTL constants and Inside-Out VLE flash
>>>>>>>> algorithm). DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts
>>>>>>>> only 3 stages. I am running with a issue in DWSIM 3: it is not predicting
>>>>>>>> the actual number of stages (only predicts the minimum number) or the
>>>>>>>> optimal feed stage. Both of these values show NaN.
>>>>>>>>
>>>>>>>> I would appreciate any insight here.
>>>>>>>>
>>>>>>>> I still haven't gotten the rigorous columns to converge on these
>>>>>>>> simulations. If you have any tips here, I'd appreciate them.
>>>>>>>>
>>>>>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and
>>>>>>>> the second one is the DWSIM 4 file.
>>>>>>>>
>>>>>>>> Thank you for your time,
>>>>>>>>
>>>>>>>> Hector D. Perez
>>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

Release Candidate 1 (RC1) was released yesterday =>
https://sourceforge.net/projects/dwsim/files/DWSIM/DWSIM%204.0/DWSIM_bin_v40_RC1.exe/download

Add your user.pcd file to the main Chemsep PCD file and you'll be able to
run the simulation I've attached earlier.

2016-07-29 11:23 GMT-04:00 Hector Perez <hpe...@gm...>:

> Is the RC1 release the same as Preview 4?
>
> I have attached the ChemSep pcd file that has H2SO4.
>
> Thanks, Daniel. This is an interesting system. From what I've gathered
> from literature, H2SO4 is used to break the Nitric acid/water azeotrope to
> improve the nitric acid recovery.
>
> Hector D. Perez
>
> On Fri, Jul 29, 2016 at 10:09 AM, Daniel Wagner <dan...@gm...>
> wrote:
>
>> I've created a simulation with a ChemSep column but it doesn't have
>> Sulfuric Acid on its database. Maybe you could add it using the PCD Manager.
>>
>> 2016-07-29 11:01 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>
>>> Try this with the latest DWSIM 4 release (RC1). You won't be able to
>>> reproduce the results from the shortcut column in a rigorous one because
>>> your system is extremely non-ideal...
>>>
>>> Daniel
>>>
>>> 2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>
>>>> Thanks Daniel. I'll be looking forward to the releases. I was trying to
>>>> do it with ChemSep, but had some convergence issues with the column. I'll
>>>> see if I can get one or the other to converge and use that one. Thank you.
>>>>
>>>> Hector D. Perez
>>>>
>>>> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...>
>>>> wrote:
>>>>
>>>>> This is after applying the same fix to DWSIM 3:
>>>>>
>>>>>
>>>>> A final v3.7 build will be released together with DWSIM v4.0 with some
>>>>> critical bug fixes for those who prefer v3. They can be installed
>>>>> side-by-side on the same machine.
>>>>>
>>>>> Regards
>>>>> Daniel
>>>>>
>>>>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>>>
>>>>>> Hi Hector,
>>>>>>
>>>>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>>>>>> additional checks to ensure convergence. In DWSIM 3 it is converging
>>>>>> earlier than expected for your case.
>>>>>>
>>>>>> And you're still struggling with this system in DWSIM. You really
>>>>>> should use ChemSep's column and thermo models through the CAPE-OPEN
>>>>>> interface.
>>>>>>
>>>>>> Daniel
>>>>>>
>>>>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>>>
>>>>>>> Hi Daniel,
>>>>>>>
>>>>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric
>>>>>>> Acid - Water system. However, I am getting very different results depending
>>>>>>> on which version of DWSIM I use. I have checked that my settings are the
>>>>>>> same in both simulations (NRTL constants and Inside-Out VLE flash
>>>>>>> algorithm). DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts
>>>>>>> only 3 stages. I am running with a issue in DWSIM 3: it is not predicting
>>>>>>> the actual number of stages (only predicts the minimum number) or the
>>>>>>> optimal feed stage. Both of these values show NaN.
>>>>>>>
>>>>>>> I would appreciate any insight here.
>>>>>>>
>>>>>>> I still haven't gotten the rigorous columns to converge on these
>>>>>>> simulations. If you have any tips here, I'd appreciate them.
>>>>>>>
>>>>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and
>>>>>>> the second one is the DWSIM 4 file.
>>>>>>>
>>>>>>> Thank you for your time,
>>>>>>>
>>>>>>> Hector D. Perez
>>>>>>>
>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

I've created a simulation with a ChemSep column but it doesn't have
Sulfuric Acid on its database. Maybe you could add it using the PCD Manager.

2016-07-29 11:01 GMT-04:00 Daniel Wagner <dan...@gm...>:

> Try this with the latest DWSIM 4 release (RC1). You won't be able to
> reproduce the results from the shortcut column in a rigorous one because
> your system is extremely non-ideal...
>
> Daniel
>
> 2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:
>
>> Thanks Daniel. I'll be looking forward to the releases. I was trying to
>> do it with ChemSep, but had some convergence issues with the column. I'll
>> see if I can get one or the other to converge and use that one. Thank you.
>>
>> Hector D. Perez
>>
>> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...>
>> wrote:
>>
>>> This is after applying the same fix to DWSIM 3:
>>>
>>>
>>> A final v3.7 build will be released together with DWSIM v4.0 with some
>>> critical bug fixes for those who prefer v3. They can be installed
>>> side-by-side on the same machine.
>>>
>>> Regards
>>> Daniel
>>>
>>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>>
>>>> Hi Hector,
>>>>
>>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>>>> additional checks to ensure convergence. In DWSIM 3 it is converging
>>>> earlier than expected for your case.
>>>>
>>>> And you're still struggling with this system in DWSIM. You really
>>>> should use ChemSep's column and thermo models through the CAPE-OPEN
>>>> interface.
>>>>
>>>> Daniel
>>>>
>>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>
>>>>> Hi Daniel,
>>>>>
>>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid
>>>>> - Water system. However, I am getting very different results depending on
>>>>> which version of DWSIM I use. I have checked that my settings are the same
>>>>> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
>>>>> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
>>>>> I am running with a issue in DWSIM 3: it is not predicting the actual
>>>>> number of stages (only predicts the minimum number) or the optimal feed
>>>>> stage. Both of these values show NaN.
>>>>>
>>>>> I would appreciate any insight here.
>>>>>
>>>>> I still haven't gotten the rigorous columns to converge on these
>>>>> simulations. If you have any tips here, I'd appreciate them.
>>>>>
>>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and
>>>>> the second one is the DWSIM 4 file.
>>>>>
>>>>> Thank you for your time,
>>>>>
>>>>> Hector D. Perez
>>>>>
>>>>
>>>>
>>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

Try this with the latest DWSIM 4 release (RC1). You won't be able to
reproduce the results from the shortcut column in a rigorous one because
your system is extremely non-ideal...

Daniel

2016-07-29 10:55 GMT-04:00 Hector Perez <hpe...@gm...>:

> Thanks Daniel. I'll be looking forward to the releases. I was trying to do
> it with ChemSep, but had some convergence issues with the column. I'll see
> if I can get one or the other to converge and use that one. Thank you.
>
> Hector D. Perez
>
> On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...>
> wrote:
>
>> This is after applying the same fix to DWSIM 3:
>>
>> [image: Imagem inline 1]
>>
>> A final v3.7 build will be released together with DWSIM v4.0 with some
>> critical bug fixes for those who prefer v3. They can be installed
>> side-by-side on the same machine.
>>
>> Regards
>> Daniel
>>
>> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>>
>>> Hi Hector,
>>>
>>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>>> additional checks to ensure convergence. In DWSIM 3 it is converging
>>> earlier than expected for your case.
>>>
>>> And you're still struggling with this system in DWSIM. You really should
>>> use ChemSep's column and thermo models through the CAPE-OPEN interface.
>>>
>>> Daniel
>>>
>>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>
>>>> Hi Daniel,
>>>>
>>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid
>>>> - Water system. However, I am getting very different results depending on
>>>> which version of DWSIM I use. I have checked that my settings are the same
>>>> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
>>>> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
>>>> I am running with a issue in DWSIM 3: it is not predicting the actual
>>>> number of stages (only predicts the minimum number) or the optimal feed
>>>> stage. Both of these values show NaN.
>>>>
>>>> I would appreciate any insight here.
>>>>
>>>> I still haven't gotten the rigorous columns to converge on these
>>>> simulations. If you have any tips here, I'd appreciate them.
>>>>
>>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
>>>> second one is the DWSIM 4 file.
>>>>
>>>> Thank you for your time,
>>>>
>>>> Hector D. Perez
>>>>
>>>
>>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Hector P. <hpe...@gm...>]

Thanks Daniel. I'll be looking forward to the releases. I was trying to do
it with ChemSep, but had some convergence issues with the column. I'll see
if I can get one or the other to converge and use that one. Thank you.

Hector D. Perez

On Fri, Jul 29, 2016 at 9:40 AM, Daniel Wagner <dan...@gm...> wrote:

> This is after applying the same fix to DWSIM 3:
>
> [image: Imagem inline 1]
>
> A final v3.7 build will be released together with DWSIM v4.0 with some
> critical bug fixes for those who prefer v3. They can be installed
> side-by-side on the same machine.
>
> Regards
> Daniel
>
> 2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:
>
>> Hi Hector,
>>
>> The IO Flash algorithm was enhanced in DWSIM 4. There are a few
>> additional checks to ensure convergence. In DWSIM 3 it is converging
>> earlier than expected for your case.
>>
>> And you're still struggling with this system in DWSIM. You really should
>> use ChemSep's column and thermo models through the CAPE-OPEN interface.
>>
>> Daniel
>>
>> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>>
>>> Hi Daniel,
>>>
>>> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid -
>>> Water system. However, I am getting very different results depending on
>>> which version of DWSIM I use. I have checked that my settings are the same
>>> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
>>> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
>>> I am running with a issue in DWSIM 3: it is not predicting the actual
>>> number of stages (only predicts the minimum number) or the optimal feed
>>> stage. Both of these values show NaN.
>>>
>>> I would appreciate any insight here.
>>>
>>> I still haven't gotten the rigorous columns to converge on these
>>> simulations. If you have any tips here, I'd appreciate them.
>>>
>>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
>>> second one is the DWSIM 4 file.
>>>
>>> Thank you for your time,
>>>
>>> Hector D. Perez
>>>
>>
>>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

This is after applying the same fix to DWSIM 3:

[image: Imagem inline 1]

A final v3.7 build will be released together with DWSIM v4.0 with some
critical bug fixes for those who prefer v3. They can be installed
side-by-side on the same machine.

Regards
Daniel

2016-07-29 10:36 GMT-04:00 Daniel Wagner <dan...@gm...>:

> Hi Hector,
>
> The IO Flash algorithm was enhanced in DWSIM 4. There are a few additional
> checks to ensure convergence. In DWSIM 3 it is converging earlier than
> expected for your case.
>
> And you're still struggling with this system in DWSIM. You really should
> use ChemSep's column and thermo models through the CAPE-OPEN interface.
>
> Daniel
>
> 2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:
>
>> Hi Daniel,
>>
>> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid -
>> Water system. However, I am getting very different results depending on
>> which version of DWSIM I use. I have checked that my settings are the same
>> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
>> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
>> I am running with a issue in DWSIM 3: it is not predicting the actual
>> number of stages (only predicts the minimum number) or the optimal feed
>> stage. Both of these values show NaN.
>>
>> I would appreciate any insight here.
>>
>> I still haven't gotten the rigorous columns to converge on these
>> simulations. If you have any tips here, I'd appreciate them.
>>
>> I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
>> second one is the DWSIM 4 file.
>>
>> Thank you for your time,
>>
>> Hector D. Perez
>>
>
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Daniel W. <dan...@gm...>]

Hi Hector,

The IO Flash algorithm was enhanced in DWSIM 4. There are a few additional
checks to ensure convergence. In DWSIM 3 it is converging earlier than
expected for your case.

And you're still struggling with this system in DWSIM. You really should
use ChemSep's column and thermo models through the CAPE-OPEN interface.

Daniel

2016-07-29 10:08 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid -
> Water system. However, I am getting very different results depending on
> which version of DWSIM I use. I have checked that my settings are the same
> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
> I am running with a issue in DWSIM 3: it is not predicting the actual
> number of stages (only predicts the minimum number) or the optimal feed
> stage. Both of these values show NaN.
>
> I would appreciate any insight here.
>
> I still haven't gotten the rigorous columns to converge on these
> simulations. If you have any tips here, I'd appreciate them.
>
> I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
> second one is the DWSIM 4 file.
>
> Thank you for your time,
>
> Hector D. Perez
>

Re: [dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Hector P. <hpe...@gm...>]

Edit: I fixed the NaN by making sure the reflux ratio is greater than the
min reflux ratio. Still don't see why DWSIM 3 and 4 don't agree.

Hector D. Perez

On Fri, Jul 29, 2016 at 9:08 AM, Hector Perez <hpe...@gm...> wrote:

> Hi Daniel,
>
> I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid -
> Water system. However, I am getting very different results depending on
> which version of DWSIM I use. I have checked that my settings are the same
> in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
> DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
> I am running with a issue in DWSIM 3: it is not predicting the actual
> number of stages (only predicts the minimum number) or the optimal feed
> stage. Both of these values show NaN.
>
> I would appreciate any insight here.
>
> I still haven't gotten the rigorous columns to converge on these
> simulations. If you have any tips here, I'd appreciate them.
>
> I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
> second one is the DWSIM 4 file.
>
> Thank you for your time,
>
> Hector D. Perez
>

[dwsim-users] Shortcut Distillation: DWSIM 3 vs DWSIM 4

[Hector P. <hpe...@gm...>]

Hi Daniel,

I have set up shortcut distillations for a Sulfuric Acid - Nitric Acid -
Water system. However, I am getting very different results depending on
which version of DWSIM I use. I have checked that my settings are the same
in both simulations (NRTL constants and Inside-Out VLE flash algorithm).
DWSIM 3 predicts 21 minimum stages, whereas DWSIM 4 predicts only 3 stages.
I am running with a issue in DWSIM 3: it is not predicting the actual
number of stages (only predicts the minimum number) or the optimal feed
stage. Both of these values show NaN.

I would appreciate any insight here.

I still haven't gotten the rigorous columns to converge on these
simulations. If you have any tips here, I'd appreciate them.

I have attached 2 files, the first one (D3) is the DWSIM 3 file and the
second one is the DWSIM 4 file.

Thank you for your time,

Hector D. Perez

Re: [dwsim-users] extended UNIQUAC model for HNO3-Water

[Hector P. <hpe...@gm...>]

Hi Daniel,

Thanks for checking this. I haven't tired CAPE-OPEN because I wanted to see
if I could replicate this paper using the extended UNIQUAC parameters.

Hector D. Perez
Chemical Engineering Consultant

On Fri, Jul 22, 2016 at 12:28 PM, Daniel Wagner <dan...@gm...> wrote:

> Hi Hector,
>
> I highly doubt it would work, the Extended UNIQUAC model in the paper and
> the one in DWSIM are not the same, so the interaction parameters are
> probably different.
>
> Did you try using a CAPE-OPEN package (from ChemSep, for instance)?
>
> H3O+ is not included in DWSIM, I don't know if it is the same as H+ from a
> simulation point of view (i.e. same properties).
>
> Regards,
> Daniel
>
>
> 2016-07-22 12:34 GMT-04:00 Hector Perez <hpe...@gm...>:
>
>> Hi Daniel,
>>
>> I've tried to replicate the data in the attached paper for HNO3-Water VLE
>> using the extended UNIQUAC model. I've imputed the interaction parameters
>> in this paper into DWSIM. Unfortunately, DWSIM is unsuccessful in
>> predicting the azeotrope (seen in the TXY diagram). I've attached both the
>> DWSIM 3 and DWSIM 4 files. I included the HNO3 dissociation reaction into
>> the reactions manager, but noticed that I get the same TXY diagram
>> regardless of whether I include this reaction or not.
>>
>> One other question I have is: Is H+ treated the same as H3O+ ? I noticed
>> that H3O+ is not included in DWSIM.
>>
>> Thanks,
>>
>> Hector D. Perez
>>
>
>

Re: [dwsim-users] extended UNIQUAC model for HNO3-Water

[Daniel W. <dan...@gm...>]

Hi Hector,

I highly doubt it would work, the Extended UNIQUAC model in the paper and
the one in DWSIM are not the same, so the interaction parameters are
probably different.

Did you try using a CAPE-OPEN package (from ChemSep, for instance)?

H3O+ is not included in DWSIM, I don't know if it is the same as H+ from a
simulation point of view (i.e. same properties).

Regards,
Daniel


2016-07-22 12:34 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> I've tried to replicate the data in the attached paper for HNO3-Water VLE
> using the extended UNIQUAC model. I've imputed the interaction parameters
> in this paper into DWSIM. Unfortunately, DWSIM is unsuccessful in
> predicting the azeotrope (seen in the TXY diagram). I've attached both the
> DWSIM 3 and DWSIM 4 files. I included the HNO3 dissociation reaction into
> the reactions manager, but noticed that I get the same TXY diagram
> regardless of whether I include this reaction or not.
>
> One other question I have is: Is H+ treated the same as H3O+ ? I noticed
> that H3O+ is not included in DWSIM.
>
> Thanks,
>
> Hector D. Perez
>

Re: [dwsim-users] UNIQUAC VLE TXY diagram issue

[Daniel W. <dan...@gm...>]

I guess I forgot to actually design the shortcut column editor... :-)

If ChemSep works you can use its thermo package in DWSIM through the
CAPE-OPEN Property Package interface. It will then use its own flash
algorithms.

Regards,
Daniel


2016-07-18 19:48 GMT-04:00 Hector Perez <hpe...@gm...>:

> Hi Daniel,
>
> Unfortunately the Gibbs method has conversion errors on the stream. I
> tried using a room temperature stream and bringing it up to the binary
> region in a shortcut distillation column to see if it would work, but for
> some reason DWSIM 4 won't let me edit the shortcut column.
>
> By the way, I set up this system in chemsep and the flash algorithm
> doesn't converge (same thing that happens with DWSIM), but I can do
> distillation and it agrees with the txy diagram. Chemsep seems to do fine
> generating the txy diagram also.
>
> Hector D. Perez
>
> On Mon, Jul 18, 2016 at 12:11 PM, Daniel Wagner <dan...@gm...>
> wrote:
>
>> Use Gibbs VLE then. The Txy diagram won't be good because Gibbs use the
>> same saturation point calculation algorithms as Nested Loops. There's
>> something special about this system that confuses the convergence
>> algorithms... maybe we could use a different model (NRTL for instance) and
>> see if we can get something more stable.
>>
>> Daniel
>>
>> 2016-07-18 11:49 GMT-04:00 Hector Perez <hpe...@gm...>:
>>
>>> IO.
>>>
>>> Did it work for you?
>>>
>>> Hector D. Perez
>>> On Jul 18, 2016 10:28 AM, "Daniel Wagner" <dan...@gm...> wrote:
>>>
>>>> With IO or NL flash algorithm?
>>>>
>>>> 2016-07-18 11:23 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>
>>>>> Hi Daniel,
>>>>>
>>>>> Yes, I ended up finding this regression tool. Ok. it's nice to see
>>>>> that DWSIM 4 can make the TXY diagram. Something I now encounter is that
>>>>> when I create a stream that is somewhere in the 2phase region of that TXY
>>>>> diagram (say, 0.9wt% HNO3 at 105 C), DWSIM 4 says that it is only vapor,
>>>>> but it should be 2 phase.
>>>>>
>>>>> Thanks,
>>>>>
>>>>> Hector D. Perez
>>>>>
>>>>> On Mon, Jul 18, 2016 at 8:52 AM, Daniel Wagner <dan...@gm...>
>>>>> wrote:
>>>>>
>>>>>> Hi Hector,
>>>>>>
>>>>>> You could have used the data regression utility in DWSIM to generate
>>>>>> your UNIQUAC parameters...
>>>>>>
>>>>>>
>>>>>> With the above regressed parameters, I've managed to generate your
>>>>>> diagram with DWSIM 4 Preview 3. You'll just have to change the flash
>>>>>> algorithm from Nested Loops VLE to Inside Out VLE. I'll see what's going on
>>>>>> with the NL algorithm that's causing this bug.
>>>>>>
>>>>>> In DWSIM 4, utilities are now attached to streams. Select a stream
>>>>>> and click on the small star button on the upper right corner of the editor
>>>>>> panel to attach/add the diagram utility.
>>>>>>
>>>>>>
>>>>>> 2016-07-15 7:13 GMT-04:00 Hector Perez <hpe...@gm...>:
>>>>>>
>>>>>>> Great. Thanks Daniel. Happy Vacations.
>>>>>>>
>>>>>>> Hector D. Perez
>>>>>>>
>>>>>>> On Fri, Jul 15, 2016 at 6:04 AM, Daniel Wagner <dan...@gm...>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> Hi Hector,
>>>>>>>>
>>>>>>>> I'm on vacation until next sunday, I'll be able to answer all
>>>>>>>> support requests after that.
>>>>>>>>
>>>>>>>> Regards
>>>>>>>> Daniel
>>>>>>>>
>>>>>>>> 2016-07-12 16:43 GMT-03:00 Hector Perez <hpe...@gm...>:
>>>>>>>>
>>>>>>>>> Hi Daniel,
>>>>>>>>>
>>>>>>>>> I've been attempting to model nitric acid / water VLE. I have
>>>>>>>>> regressed the UNIQUAC parameters from partial pressure data in Perry's
>>>>>>>>> Handbook. I put these interaction parameters in DWSIM in the appropriate
>>>>>>>>> parameters (cal/mol, cal/mol-K, cal/mol-K^2). Nonetheless, DWSIM doesn't
>>>>>>>>> seem to reproduce the nitric acid/water azeotrope. Additionaly, when I use
>>>>>>>>> an average interaction parameter (a12 and a21), DWSIM doesn't run at all
>>>>>>>>> and gets hung up.
>>>>>>>>>
>>>>>>>>> As far as i understand and from what I gather from the DWSIM
>>>>>>>>> source code,
>>>>>>>>> tau(i,j) = exp(-(aij+bij*T+cij*T^2)/RT).
>>>>>>>>>
>>>>>>>>> What am I missing?
>>>>>>>>>
>>>>>>>>> I am attaching 1) the excel file where I made the txy diagram from
>>>>>>>>> the regressed UNIQUAC parameters, 2) the DWSIM file where I attempted to
>>>>>>>>> make the binary phase diagram, 3) the txy diagram generated by DWSIM.
>>>>>>>>>
>>>>>>>>> As you can see, the phase diagram in the excel file agrees with
>>>>>>>>> that in literature (
>>>>>>>>> http://www.chemguide.co.uk/physical/phaseeqia/nonideal.html).
>>>>>>>>>
>>>>>>>>> Interestingly, I used an additional parameter UNIQUAC Q' to
>>>>>>>>> correct for the presence of water or alcohols (in this case for water).
>>>>>>>>> This is referenced in:
>>>>>>>>> http://webpages.sdsmt.edu/~ddixon/prausnitz_activcoeff.pdf (see.
>>>>>>>>> page 264). When I use this parameter, the txy predicts the azeotrope very
>>>>>>>>> well. When I don't use this (simply Q' = Q), which is the case in how DWSIM
>>>>>>>>> does UNIQUAC, then I get a good enough txy diagram (very similar).
>>>>>>>>>
>>>>>>>>> I would appreciate any insight on your part.
>>>>>>>>>
>>>>>>>>> Thanks,
>>>>>>>>>
>>>>>>>>> Hector D. Perez
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>
>