VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts

Abstract Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers' accessibility to computing tools has outpaced the functionality...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	K. Iacovino, S. Matthews, P. E. Wieser, G. M. Moore, F. Bégué
Formato:	article
Lenguaje:	EN
Publicado:	American Geophysical Union (AGU) 2021
Materias:	H2O and CO2 in magmas igneous petrology melt inclusions thermodynamic modeling volatile solubility in magmas volcanology Astronomy QB1-991 Geology QE1-996.5
Acceso en línea:	https://doaj.org/article/1618c1b9f9dc4d09847e5b5c292c62e2
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:1618c1b9f9dc4d09847e5b5c292c62e2
record_format	dspace
spelling	oai:doaj.org-article:1618c1b9f9dc4d09847e5b5c292c62e22021-11-23T21:03:08ZVESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts2333-508410.1029/2020EA001584https://doaj.org/article/1618c1b9f9dc4d09847e5b5c292c62e22021-11-01T00:00:00Zhttps://doi.org/10.1029/2020EA001584https://doaj.org/toc/2333-5084Abstract Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers' accessibility to computing tools has outpaced the functionality and extensibility of currently available modeling tools. Here, we present VESIcal (Volatile Equilibria and Saturation Identification calculator): the first comprehensive modeling tool for H2O, CO2, and mixed (H2O‐CO2) solubility in silicate melts that: (a) allows users access to seven of the most popular models, plus easy inter‐comparison between models; (b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); (c) can process large datasets (1,000s of samples) automatically; (d) can output computed data into an Excel spreadsheet or CSV file for simple post‐modeling analysis; (e) integrates plotting capabilities directly within the tool; and (f) provides all of these within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python. The tool is presented within this manuscript, which may be read as a static PDF but is better experienced via the Jupyter Notebook version of this manuscript. Here, we present worked examples accessible to python users with a range of skill levels. The basic functions of VESIcal can also be accessed via a web app (https://vesical.anvil.app). The VESIcal python library is open‐source and available for download at https://github.com/kaylai/VESIcal, or it can be installed using pip. It is recommended to read and interact with this manuscript as an executable Jupyter Notebook, available at https://mybinder.org/v2/gh/kaylai/vesical-binder/HEAD?filepath=Manuscript.ipynb.K. IacovinoS. MatthewsP. E. WieserG. M. MooreF. BéguéAmerican Geophysical Union (AGU)articleH2O and CO2 in magmasigneous petrologymelt inclusionsthermodynamic modelingvolatile solubility in magmasvolcanologyAstronomyQB1-991GeologyQE1-996.5ENEarth and Space Science, Vol 8, Iss 11, Pp n/a-n/a (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	H2O and CO2 in magmas igneous petrology melt inclusions thermodynamic modeling volatile solubility in magmas volcanology Astronomy QB1-991 Geology QE1-996.5
spellingShingle	H2O and CO2 in magmas igneous petrology melt inclusions thermodynamic modeling volatile solubility in magmas volcanology Astronomy QB1-991 Geology QE1-996.5 K. Iacovino S. Matthews P. E. Wieser G. M. Moore F. Bégué VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
description	Abstract Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers' accessibility to computing tools has outpaced the functionality and extensibility of currently available modeling tools. Here, we present VESIcal (Volatile Equilibria and Saturation Identification calculator): the first comprehensive modeling tool for H2O, CO2, and mixed (H2O‐CO2) solubility in silicate melts that: (a) allows users access to seven of the most popular models, plus easy inter‐comparison between models; (b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); (c) can process large datasets (1,000s of samples) automatically; (d) can output computed data into an Excel spreadsheet or CSV file for simple post‐modeling analysis; (e) integrates plotting capabilities directly within the tool; and (f) provides all of these within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python. The tool is presented within this manuscript, which may be read as a static PDF but is better experienced via the Jupyter Notebook version of this manuscript. Here, we present worked examples accessible to python users with a range of skill levels. The basic functions of VESIcal can also be accessed via a web app (https://vesical.anvil.app). The VESIcal python library is open‐source and available for download at https://github.com/kaylai/VESIcal, or it can be installed using pip. It is recommended to read and interact with this manuscript as an executable Jupyter Notebook, available at https://mybinder.org/v2/gh/kaylai/vesical-binder/HEAD?filepath=Manuscript.ipynb.
format	article
author	K. Iacovino S. Matthews P. E. Wieser G. M. Moore F. Bégué
author_facet	K. Iacovino S. Matthews P. E. Wieser G. M. Moore F. Bégué
author_sort	K. Iacovino
title	VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
title_short	VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
title_full	VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
title_fullStr	VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
title_full_unstemmed	VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts
title_sort	vesical part i: an open‐source thermodynamic model engine for mixed volatile (h2o‐co2) solubility in silicate melts
publisher	American Geophysical Union (AGU)
publishDate	2021
url	https://doaj.org/article/1618c1b9f9dc4d09847e5b5c292c62e2
work_keys_str_mv	AT kiacovino vesicalpartianopensourcethermodynamicmodelengineformixedvolatileh2oco2solubilityinsilicatemelts AT smatthews vesicalpartianopensourcethermodynamicmodelengineformixedvolatileh2oco2solubilityinsilicatemelts AT pewieser vesicalpartianopensourcethermodynamicmodelengineformixedvolatileh2oco2solubilityinsilicatemelts AT gmmoore vesicalpartianopensourcethermodynamicmodelengineformixedvolatileh2oco2solubilityinsilicatemelts AT fbegue vesicalpartianopensourcethermodynamicmodelengineformixedvolatileh2oco2solubilityinsilicatemelts
_version_	1718416078809333760

VESIcal Part I: An Open‐Source Thermodynamic Model Engine for Mixed Volatile (H2O‐CO2) Solubility in Silicate Melts

Ejemplares similares