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thermodynamic calculations

PD
Perkins, Dexter
Wed, Sep 8, 2021 1:55 PM

About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu

About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included MELTS TWQ Perplex THERMOCALC Theriak-Domino Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene. Thanks. Dexter Perkins Dept. Geology and Geological Engineering University of North Dakota Grand Forks ND 58202 (701)777-2991o; (701)757-0579h dexter.perkins@engr.und.edu
IB
Ioannis Baziotis
Wed, Sep 8, 2021 2:34 PM

That`s a nice topic to initiate.
Here additional software with their links:
WinTWQ: http://twq.petrochronology.org/
alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php
easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/
Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/


Ioannis Baziotis ibaziotis@aua.gr
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis
https://www.linkedin.com/in/ioannis-baziotis/

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Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <
msa-talk@minlists.org> έγραψε:

About a decade ago, Mogk and others made a list of programs available to
do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today?
And, are all of these still available? At least one of them comes from the
Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu


MSA-talk mailing list -- msa-talk@minlists.org
To unsubscribe send an email to msa-talk-leave@minlists.org

That`s a nice topic to initiate. Here additional software with their links: WinTWQ: http://twq.petrochronology.org/ alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ ---------------------------------------------------------------- Ioannis Baziotis ibaziotis@aua.gr Assistant Professor of Mineralogy and Petrology Agricultural University of Athens Laboratory of Mineralogy and Geology Athens, 11855 Greece (+30)210-529-4155; (30)6975967914 Personal site: http://ibaziotis.wix.com/ioannis-baziotis <https://www.linkedin.com/in/ioannis-baziotis/> ---------------------------------------------------------------- <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο από ιούς. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk < msa-talk@minlists.org> έγραψε: > About a decade ago, Mogk and others made a list of programs available to > do thermodynamic calculations. They included > MELTS > TWQ > Perplex > THERMOCALC > Theriak-Domino > > Please, can anyone tell me if others should be added to the list today? > And, are all of these still available? At least one of them comes from the > Pleistocene. > Thanks. > > > Dexter Perkins > Dept. Geology and Geological Engineering > University of North Dakota > Grand Forks ND 58202 > (701)777-2991o; (701)757-0579h > dexter.perkins@engr.und.edu > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org >
MC
Macris, Catherine
Wed, Sep 8, 2021 2:46 PM

Pierre Lanari has created several cutting edge programs in this area: https://pierrelanari.com/programs/

Cam

Catherine Macris (she/her/hers)
Assistant Professor
IUPUI Earth Sciences
723 W. Michigan St. SL118
Indianapolis, IN  46202

camacris@iupui.edu<mailto:camacris@iupui.edu>
https://camlab.earthsciences.iupui.edu



On Sep 8, 2021, at 10:34 AM, Ioannis Baziotis via MSA-talk <msa-talk@minlists.org<mailto:msa-talk@minlists.org>> wrote:

This message was sent from a non-IU address. Please exercise caution when clicking links or opening attachments from external sources.

That`s a nice topic to initiate.
Here additional software with their links:
WinTWQ: http://twq.petrochronology.org/
alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php
easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/
Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/

----------------------------------------------------------------
Ioannis Baziotis ibaziotis@aua.gr<mailto:ibaziotis@aua.gr>
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis
[https://docs.google.com/uc?export=download&id=1r-_vHOGSzKPj3ySyaHZ4509b699l0s7P&revid=0ByFSXftHOMK8TG1hQk4wMlhhaXlBN2FlUzNVQUxFQzB5cm5rPQ]<https://www.linkedin.com/in/ioannis-baziotis/>
----------------------------------------------------------------


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Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <msa-talk@minlists.org<mailto:msa-talk@minlists.org>> έγραψε:
About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene.
Thanks.


Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu<mailto:dexter.perkins@engr.und.edu>
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Pierre Lanari has created several cutting edge programs in this area: https://pierrelanari.com/programs/ Cam ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Catherine Macris (she/her/hers) Assistant Professor IUPUI Earth Sciences 723 W. Michigan St. SL118 Indianapolis, IN 46202 camacris@iupui.edu<mailto:camacris@iupui.edu> https://camlab.earthsciences.iupui.edu On Sep 8, 2021, at 10:34 AM, Ioannis Baziotis via MSA-talk <msa-talk@minlists.org<mailto:msa-talk@minlists.org>> wrote: This message was sent from a non-IU address. Please exercise caution when clicking links or opening attachments from external sources. That`s a nice topic to initiate. Here additional software with their links: WinTWQ: http://twq.petrochronology.org/ alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ ---------------------------------------------------------------- Ioannis Baziotis ibaziotis@aua.gr<mailto:ibaziotis@aua.gr> Assistant Professor of Mineralogy and Petrology Agricultural University of Athens Laboratory of Mineralogy and Geology Athens, 11855 Greece (+30)210-529-4155; (30)6975967914 Personal site: http://ibaziotis.wix.com/ioannis-baziotis [https://docs.google.com/uc?export=download&id=1r-_vHOGSzKPj3ySyaHZ4509b699l0s7P&revid=0ByFSXftHOMK8TG1hQk4wMlhhaXlBN2FlUzNVQUxFQzB5cm5rPQ]<https://www.linkedin.com/in/ioannis-baziotis/> ---------------------------------------------------------------- [https://ipmcdn.avast.com/images/icons/icon-envelope-tick-round-orange-animated-no-repeat-v1.gif]<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο από ιούς. www.avast.com<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <x-msg://12/#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <msa-talk@minlists.org<mailto:msa-talk@minlists.org>> έγραψε: About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included MELTS TWQ Perplex THERMOCALC Theriak-Domino Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene. Thanks. Dexter Perkins Dept. Geology and Geological Engineering University of North Dakota Grand Forks ND 58202 (701)777-2991o; (701)757-0579h dexter.perkins@engr.und.edu<mailto:dexter.perkins@engr.und.edu> _______________________________________________ MSA-talk mailing list -- msa-talk@minlists.org<mailto:msa-talk@minlists.org> To unsubscribe send an email to msa-talk-leave@minlists.org<mailto:msa-talk-leave@minlists.org> _______________________________________________ MSA-talk mailing list -- msa-talk@minlists.org<mailto:msa-talk@minlists.org> To unsubscribe send an email to msa-talk-leave@minlists.org<mailto:msa-talk-leave@minlists.org>
IB
Ioannis Baziotis
Wed, Sep 8, 2021 2:50 PM

That`s true. Pierre has done AWESOME work.
Here is a nice review article from Pierre Lanari, and Erik Duesterhoeft (
https://academic.oup.com/petrology/article/60/1/19/5191224; Journal of
Petrology
, Volume 60, Issue 1, January 2019, Pages 19–56,
https://doi.org/10.1093/petrology/egy105).

Ioannis Baziotis ibaziotis@aua.gr
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis
https://www.linkedin.com/in/ioannis-baziotis/

https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail
Απαλλαγμένο
από ιούς. www.avast.com
https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail
<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

Στις Τετ, 8 Σεπ 2021 στις 5:46 μ.μ., ο/η Macris, Catherine <
camacris@iupui.edu> έγραψε:

Pierre Lanari has created several cutting edge programs in this area:
https://pierrelanari.com/programs/

Cam
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Catherine Macris (she/her/hers)
Assistant Professor
IUPUI Earth Sciences
723 W. Michigan St. SL118
Indianapolis, IN  46202

camacris@iupui.edu
https://camlab.earthsciences.iupui.edu

On Sep 8, 2021, at 10:34 AM, Ioannis Baziotis via MSA-talk <
msa-talk@minlists.org> wrote:

This message was sent from a non-IU address. Please exercise caution when
clicking links or opening attachments from external sources.

That`s a nice topic to initiate.
Here additional software with their links:
WinTWQ: http://twq.petrochronology.org/
alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php
easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/
Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/


Ioannis Baziotis ibaziotis@aua.gr
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis
https://www.linkedin.com/in/ioannis-baziotis/

https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail Απαλλαγμένο
από ιούς. www.avast.com
https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail

Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <
msa-talk@minlists.org> έγραψε:

About a decade ago, Mogk and others made a list of programs available to
do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today?
And, are all of these still available? At least one of them comes from the
Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu


MSA-talk mailing list -- msa-talk@minlists.org
To unsubscribe send an email to msa-talk-leave@minlists.org


MSA-talk mailing list -- msa-talk@minlists.org
To unsubscribe send an email to msa-talk-leave@minlists.org

That`s true. Pierre has done AWESOME work. Here is a nice review article from Pierre Lanari, and Erik Duesterhoeft ( https://academic.oup.com/petrology/article/60/1/19/5191224; *Journal of Petrology*, Volume 60, Issue 1, January 2019, Pages 19–56, https://doi.org/10.1093/petrology/egy105). ---------------------------------------------------------------- Ioannis Baziotis ibaziotis@aua.gr Assistant Professor of Mineralogy and Petrology Agricultural University of Athens Laboratory of Mineralogy and Geology Athens, 11855 Greece (+30)210-529-4155; (30)6975967914 Personal site: http://ibaziotis.wix.com/ioannis-baziotis <https://www.linkedin.com/in/ioannis-baziotis/> ---------------------------------------------------------------- <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο από ιούς. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> Στις Τετ, 8 Σεπ 2021 στις 5:46 μ.μ., ο/η Macris, Catherine < camacris@iupui.edu> έγραψε: > Pierre Lanari has created several cutting edge programs in this area: > https://pierrelanari.com/programs/ > > Cam > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Catherine Macris (she/her/hers) > Assistant Professor > IUPUI Earth Sciences > 723 W. Michigan St. SL118 > Indianapolis, IN 46202 > > camacris@iupui.edu > https://camlab.earthsciences.iupui.edu > > > > On Sep 8, 2021, at 10:34 AM, Ioannis Baziotis via MSA-talk < > msa-talk@minlists.org> wrote: > > This message was sent from a non-IU address. Please exercise caution when > clicking links or opening attachments from external sources. > > That`s a nice topic to initiate. > Here additional software with their links: > WinTWQ: http://twq.petrochronology.org/ > alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php > easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ > Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ > > ---------------------------------------------------------------- > Ioannis Baziotis ibaziotis@aua.gr > Assistant Professor of Mineralogy and Petrology > Agricultural University of Athens > Laboratory of Mineralogy and Geology > Athens, 11855 Greece > (+30)210-529-4155; (30)6975967914 > Personal site: http://ibaziotis.wix.com/ioannis-baziotis > <https://www.linkedin.com/in/ioannis-baziotis/> > ---------------------------------------------------------------- > > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο > από ιούς. www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > > Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk < > msa-talk@minlists.org> έγραψε: > >> About a decade ago, Mogk and others made a list of programs available to >> do thermodynamic calculations. They included >> MELTS >> TWQ >> Perplex >> THERMOCALC >> Theriak-Domino >> >> Please, can anyone tell me if others should be added to the list today? >> And, are all of these still available? At least one of them comes from the >> Pleistocene. >> Thanks. >> >> >> Dexter Perkins >> Dept. Geology and Geological Engineering >> University of North Dakota >> Grand Forks ND 58202 >> (701)777-2991o; (701)757-0579h >> dexter.perkins@engr.und.edu >> _______________________________________________ >> MSA-talk mailing list -- msa-talk@minlists.org >> To unsubscribe send an email to msa-talk-leave@minlists.org >> > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org > >
MP
Mauro Prencipe
Wed, Sep 8, 2021 2:59 PM

For sure Perplex is still there, and continuously developed/modified

https://www.perplex.ethz.ch/

Mauro Prencipe

Il giorno mer 8 set 2021 alle ore 16:37 Ioannis Baziotis via MSA-talk <
msa-talk@minlists.org> ha scritto:

That`s a nice topic to initiate.
Here additional software with their links:
WinTWQ: http://twq.petrochronology.org/
alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php
easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/
Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/


Ioannis Baziotis ibaziotis@aua.gr
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis
https://www.linkedin.com/in/ioannis-baziotis/

https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail Απαλλαγμένο
από ιούς. www.avast.com
https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail
<#m_-3128229229287939606_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <
msa-talk@minlists.org> έγραψε:

About a decade ago, Mogk and others made a list of programs available to
do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today?
And, are all of these still available? At least one of them comes from the
Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu


MSA-talk mailing list -- msa-talk@minlists.org
To unsubscribe send an email to msa-talk-leave@minlists.org


MSA-talk mailing list -- msa-talk@minlists.org
To unsubscribe send an email to msa-talk-leave@minlists.org

For sure Perplex is still there, and continuously developed/modified https://www.perplex.ethz.ch/ Mauro Prencipe Il giorno mer 8 set 2021 alle ore 16:37 Ioannis Baziotis via MSA-talk < msa-talk@minlists.org> ha scritto: > That`s a nice topic to initiate. > Here additional software with their links: > WinTWQ: http://twq.petrochronology.org/ > alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php > easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ > Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ > > ---------------------------------------------------------------- > Ioannis Baziotis ibaziotis@aua.gr > Assistant Professor of Mineralogy and Petrology > Agricultural University of Athens > Laboratory of Mineralogy and Geology > Athens, 11855 Greece > (+30)210-529-4155; (30)6975967914 > Personal site: http://ibaziotis.wix.com/ioannis-baziotis > <https://www.linkedin.com/in/ioannis-baziotis/> > ---------------------------------------------------------------- > > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο > από ιούς. www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > <#m_-3128229229287939606_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > > Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk < > msa-talk@minlists.org> έγραψε: > >> About a decade ago, Mogk and others made a list of programs available to >> do thermodynamic calculations. They included >> MELTS >> TWQ >> Perplex >> THERMOCALC >> Theriak-Domino >> >> Please, can anyone tell me if others should be added to the list today? >> And, are all of these still available? At least one of them comes from the >> Pleistocene. >> Thanks. >> >> >> Dexter Perkins >> Dept. Geology and Geological Engineering >> University of North Dakota >> Grand Forks ND 58202 >> (701)777-2991o; (701)757-0579h >> dexter.perkins@engr.und.edu >> _______________________________________________ >> MSA-talk mailing list -- msa-talk@minlists.org >> To unsubscribe send an email to msa-talk-leave@minlists.org >> > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org >
JM
Juraj Majzlan
Wed, Sep 8, 2021 3:09 PM

It depends on what is the purpose and P-T region, presence of aqueous
species, gases, etc.

There are new programs, such as GEMS (https://gems.web.psi.ch/).
The best for log K calculations at elevated P, T with H2O .. is SUPCRT
with its update (Zimmer et al. 2016,
http://dx.doi.org/10.1016/j.cageo.2016.02.013).
Materials scientists have programs which can be applied also to
geosciences, such as FACTSAGE (https://www.factsage.com/, others to be
added).
Aqueous thermodynamics can be done with GWB or PHREEQC (others to be
added: Toughreact, Phast, EQ3/6, CHESS, CrunchFlow and HydroGeochem).

Juro

On 9/8/2021 3:55 PM, Perkins, Dexter via MSA-talk wrote:

About a decade ago, Mogk and others made a list of programs available
to do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list
today? And, are all of these still available? At least one of them
comes from the Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu


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--
Juraj Majzlan
Professor of Mineralogy
Friedrich-Schiller-Universität Jena
Institut für Geowissenschaften
Carl-Zeiss-Promenade 10
07745 Jena

Tel.: +49-3641-9-48700 or -48701
Fax: +49-3641-9-48702

It depends on what is the purpose and P-T region, presence of aqueous species, gases, etc. There are new programs, such as GEMS (https://gems.web.psi.ch/). The best for log K calculations at elevated P, T with H2O .. is SUPCRT with its update (Zimmer et al. 2016, http://dx.doi.org/10.1016/j.cageo.2016.02.013). Materials scientists have programs which can be applied also to geosciences, such as FACTSAGE (https://www.factsage.com/, others to be added). Aqueous thermodynamics can be done with GWB or PHREEQC (others to be added: Toughreact, Phast, EQ3/6, CHESS, CrunchFlow and HydroGeochem). Juro On 9/8/2021 3:55 PM, Perkins, Dexter via MSA-talk wrote: > About a decade ago, Mogk and others made a list of programs available > to do thermodynamic calculations. They included > MELTS > TWQ > Perplex > THERMOCALC > Theriak-Domino > > Please, can anyone tell me if others should be added to the list > today? And, are all of these still available? At least one of them > comes from the Pleistocene. > Thanks. > > > Dexter Perkins > Dept. Geology and Geological Engineering > University of North Dakota > Grand Forks ND 58202 > (701)777-2991o; (701)757-0579h > dexter.perkins@engr.und.edu > > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org -- Juraj Majzlan Professor of Mineralogy Friedrich-Schiller-Universität Jena Institut für Geowissenschaften Carl-Zeiss-Promenade 10 07745 Jena Tel.: +49-3641-9-48700 or -48701 Fax: +49-3641-9-48702
ZG
Zack Gainsforth
Wed, Sep 8, 2021 4:12 PM

I should add that I wrote a python program around alphamelts which allows one to run many alphamelts calculations across many CPUs (for example, to run 10,000 melts simulations and sample a distribution).  If you are a coder you may find it useful: https://github.com/ZGainsforth/alphaMELTSEnsemble https://github.com/ZGainsforth/alphaMELTSEnsemble

Also, I should note that I’ve used HSC chemistry for some thermodynamics where you don’t need accurate mixing values.  It contains end-member species and can only do ideal mixing — so folks doing magma chamber stuff will want to use one of the other packages.  However, I do a lot of gas-solid interactions (solar nebula) and it is useful there.

There is also FactSage — I haven’t used it so maybe someone else can comment on it.

Zack

On Sep 8, 2021, at 7:34 AM, Ioannis Baziotis via MSA-talk msa-talk@minlists.org wrote:

That`s a nice topic to initiate.
Here additional software with their links:
WinTWQ: http://twq.petrochronology.org/ http://twq.petrochronology.org/
alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php https://magmasource.caltech.edu/alphamelts/download.php
easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ https://magmasource.caltech.edu/gitlist/easyMelts.git/
Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ https://mcs.geol.ucsb.edu/


Ioannis Baziotis ibaziotis@aua.gr mailto:ibaziotis@aua.gr
Assistant Professor of Mineralogy and Petrology
Agricultural University of Athens
Laboratory of Mineralogy and Geology
Athens, 11855 Greece
(+30)210-529-4155; (30)6975967914
Personal site: http://ibaziotis.wix.com/ioannis-baziotis http://ibaziotis.wix.com/ioannis-baziotis
https://www.linkedin.com/in/ioannis-baziotis/

https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail Απαλλαγμένο από ιούς. www.avast.com https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail x-msg://50/#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2
Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <msa-talk@minlists.org mailto:msa-talk@minlists.org> έγραψε:
About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included
MELTS
TWQ
Perplex
THERMOCALC
Theriak-Domino

Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene.
Thanks.

Dexter Perkins
Dept. Geology and Geological Engineering
University of North Dakota
Grand Forks ND 58202
(701)777-2991o; (701)757-0579h
dexter.perkins@engr.und.edu mailto:dexter.perkins@engr.und.edu_______________________________________________
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I should add that I wrote a python program around alphamelts which allows one to run many alphamelts calculations across many CPUs (for example, to run 10,000 melts simulations and sample a distribution). If you are a coder you may find it useful: https://github.com/ZGainsforth/alphaMELTSEnsemble <https://github.com/ZGainsforth/alphaMELTSEnsemble> Also, I should note that I’ve used HSC chemistry for some thermodynamics where you don’t need accurate mixing values. It contains end-member species and can only do ideal mixing — so folks doing magma chamber stuff will want to use one of the other packages. However, I do a lot of gas-solid interactions (solar nebula) and it is useful there. There is also FactSage — I haven’t used it so maybe someone else can comment on it. Zack > On Sep 8, 2021, at 7:34 AM, Ioannis Baziotis via MSA-talk <msa-talk@minlists.org> wrote: > > That`s a nice topic to initiate. > Here additional software with their links: > WinTWQ: http://twq.petrochronology.org/ <http://twq.petrochronology.org/> > alphaMELTS: https://magmasource.caltech.edu/alphamelts/download.php <https://magmasource.caltech.edu/alphamelts/download.php> > easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ <https://magmasource.caltech.edu/gitlist/easyMelts.git/> > Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ <https://mcs.geol.ucsb.edu/> > > ---------------------------------------------------------------- > Ioannis Baziotis ibaziotis@aua.gr <mailto:ibaziotis@aua.gr> > Assistant Professor of Mineralogy and Petrology > Agricultural University of Athens > Laboratory of Mineralogy and Geology > Athens, 11855 Greece > (+30)210-529-4155; (30)6975967914 > Personal site: http://ibaziotis.wix.com/ioannis-baziotis <http://ibaziotis.wix.com/ioannis-baziotis> > <https://www.linkedin.com/in/ioannis-baziotis/> > ---------------------------------------------------------------- > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Απαλλαγμένο από ιούς. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <x-msg://50/#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via MSA-talk <msa-talk@minlists.org <mailto:msa-talk@minlists.org>> έγραψε: > About a decade ago, Mogk and others made a list of programs available to do thermodynamic calculations. They included > MELTS > TWQ > Perplex > THERMOCALC > Theriak-Domino > > Please, can anyone tell me if others should be added to the list today? And, are all of these still available? At least one of them comes from the Pleistocene. > Thanks. > > > Dexter Perkins > Dept. Geology and Geological Engineering > University of North Dakota > Grand Forks ND 58202 > (701)777-2991o; (701)757-0579h > dexter.perkins@engr.und.edu <mailto:dexter.perkins@engr.und.edu>_______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org <mailto:msa-talk@minlists.org> > To unsubscribe send an email to msa-talk-leave@minlists.org <mailto:msa-talk-leave@minlists.org> > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org
RJ
Ross John Angel
Wed, Sep 8, 2021 4:29 PM

You can do all sorts of calculations with Equations of State, including
heat capacity, integrals of the contribution of the 'P-V' term to the
free energy and EoS of multi-phase mixtures, with EosFit from
www.rossangel.net .....EosFit is not just for fitting EoS o data.

On 08/09/2021 16:59, Mauro Prencipe via MSA-talk wrote:

For sure Perplex is still there, and continuously developed/modified

https://www.perplex.ethz.ch/ https://www.perplex.ethz.ch/

Mauro Prencipe

Il giorno mer 8 set 2021 alle ore 16:37 Ioannis Baziotis via MSA-talk
<msa-talk@minlists.org mailto:msa-talk@minlists.org> ha scritto:

 That`s a nice topic to initiate.
 Here additional software with their links:
 WinTWQ: http://twq.petrochronology.org/
 <http://twq.petrochronology.org/>
 alphaMELTS:
 https://magmasource.caltech.edu/alphamelts/download.php
 <https://magmasource.caltech.edu/alphamelts/download.php>
 easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/
 <https://magmasource.caltech.edu/gitlist/easyMelts.git/>
 Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/
 <https://mcs.geol.ucsb.edu/>

 ----------------------------------------------------------------
 Ioannis Baziotis ibaziotis@aua.gr <mailto:ibaziotis@aua.gr>
 Assistant Professor of Mineralogy and Petrology
 Agricultural University of Athens
 Laboratory of Mineralogy and Geology
 Athens, 11855 Greece
 (+30)210-529-4155; (30)6975967914
 Personal site:http://ibaziotis.wix.com/ioannis-baziotis
 <http://ibaziotis.wix.com/ioannis-baziotis>
 <https://www.linkedin.com/in/ioannis-baziotis/>
 ----------------------------------------------------------------


 <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail>
 	Απαλλαγμένο από ιούς. www.avast.com
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 Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via
 MSA-talk <msa-talk@minlists.org <mailto:msa-talk@minlists.org>>
 έγραψε:

     About a decade ago, Mogk and others made a list of programs
     available to do thermodynamic calculations. They included
     MELTS
     TWQ
     Perplex
     THERMOCALC
     Theriak-Domino

     Please, can anyone tell me if others should be added to the
     list today? And, are all of these still available? At least
     one of them comes from the Pleistocene.
     Thanks.


     Dexter Perkins
     Dept. Geology and Geological Engineering
     University of North Dakota
     Grand Forks ND 58202
     (701)777-2991o; (701)757-0579h
     dexter.perkins@engr.und.edu <mailto:dexter.perkins@engr.und.edu>
     _______________________________________________
     MSA-talk mailing list -- msa-talk@minlists.org
     <mailto:msa-talk@minlists.org>
     To unsubscribe send an email to msa-talk-leave@minlists.org
     <mailto:msa-talk-leave@minlists.org>

 _______________________________________________
 MSA-talk mailing list -- msa-talk@minlists.org
 <mailto:msa-talk@minlists.org>
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 <mailto:msa-talk-leave@minlists.org>

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--
Dr. Ross John Angel
Istituto di Geoscienze e Georisorse, CNR
Via Giovanni Gradenigo, 6, 35131 Padova, Italy

rossjohnangel@gmail.com
Websites: www.rossangel.net | www.mineralogylab.com

You can do all sorts of calculations with Equations of State, including heat capacity, integrals of the contribution of the 'P-V' term to the free energy and EoS of multi-phase mixtures, with EosFit from www.rossangel.net .....EosFit is not just for fitting EoS o data. On 08/09/2021 16:59, Mauro Prencipe via MSA-talk wrote: > For sure Perplex is still there, and continuously developed/modified > > https://www.perplex.ethz.ch/ <https://www.perplex.ethz.ch/> > > Mauro Prencipe > > Il giorno mer 8 set 2021 alle ore 16:37 Ioannis Baziotis via MSA-talk > <msa-talk@minlists.org <mailto:msa-talk@minlists.org>> ha scritto: > > That`s a nice topic to initiate. > Here additional software with their links: > WinTWQ: http://twq.petrochronology.org/ > <http://twq.petrochronology.org/> > alphaMELTS: > https://magmasource.caltech.edu/alphamelts/download.php > <https://magmasource.caltech.edu/alphamelts/download.php> > easyMELTS: https://magmasource.caltech.edu/gitlist/easyMelts.git/ > <https://magmasource.caltech.edu/gitlist/easyMelts.git/> > Magma Chamber Simulator (MCS): https://mcs.geol.ucsb.edu/ > <https://mcs.geol.ucsb.edu/> > > ---------------------------------------------------------------- > Ioannis Baziotis ibaziotis@aua.gr <mailto:ibaziotis@aua.gr> > Assistant Professor of Mineralogy and Petrology > Agricultural University of Athens > Laboratory of Mineralogy and Geology > Athens, 11855 Greece > (+30)210-529-4155; (30)6975967914 > Personal site:http://ibaziotis.wix.com/ioannis-baziotis > <http://ibaziotis.wix.com/ioannis-baziotis> > <https://www.linkedin.com/in/ioannis-baziotis/> > ---------------------------------------------------------------- > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > Απαλλαγμένο από ιούς. www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > > > > Στις Τετ, 8 Σεπ 2021 στις 5:24 μ.μ., ο/η Perkins, Dexter via > MSA-talk <msa-talk@minlists.org <mailto:msa-talk@minlists.org>> > έγραψε: > > About a decade ago, Mogk and others made a list of programs > available to do thermodynamic calculations. They included > MELTS > TWQ > Perplex > THERMOCALC > Theriak-Domino > > Please, can anyone tell me if others should be added to the > list today? And, are all of these still available? At least > one of them comes from the Pleistocene. > Thanks. > > > Dexter Perkins > Dept. Geology and Geological Engineering > University of North Dakota > Grand Forks ND 58202 > (701)777-2991o; (701)757-0579h > dexter.perkins@engr.und.edu <mailto:dexter.perkins@engr.und.edu> > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > <mailto:msa-talk@minlists.org> > To unsubscribe send an email to msa-talk-leave@minlists.org > <mailto:msa-talk-leave@minlists.org> > > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > <mailto:msa-talk@minlists.org> > To unsubscribe send an email to msa-talk-leave@minlists.org > <mailto:msa-talk-leave@minlists.org> > > > _______________________________________________ > MSA-talk mailing list -- msa-talk@minlists.org > To unsubscribe send an email to msa-talk-leave@minlists.org -- Dr. Ross John Angel Istituto di Geoscienze e Georisorse, CNR Via Giovanni Gradenigo, 6, 35131 Padova, Italy rossjohnangel@gmail.com Websites: www.rossangel.net | www.mineralogylab.com