From 176c13adfe45ce1f4ed521e6950d582a3942b46d Mon Sep 17 00:00:00 2001 From: Tiras Lin Date: Tue, 20 Feb 2024 17:11:19 -0800 Subject: [PATCH 1/2] added sentences about reactions and meshing --- joss/paper.bib | 11 +++++++++++ joss/paper.md | 2 ++ 2 files changed, 13 insertions(+) diff --git a/joss/paper.bib b/joss/paper.bib index c5df26a..74ce0db 100644 --- a/joss/paper.bib +++ b/joss/paper.bib @@ -1,3 +1,14 @@ +@article{geuzaine2009gmsh, + title={Gmsh: A 3-D finite element mesh generator with built-in pre-and post-processing facilities}, + author={Geuzaine, Christophe and Remacle, Jean-Fran{\c{c}}ois}, + journal={International journal for numerical methods in engineering}, + volume={79}, + number={11}, + pages={1309--1331}, + year={2009}, + publisher={Wiley Online Library} +} + @article{roy2023scalable, title={A scalable {DG} solver for the electroneutral {N}ernst-{P}lanck equations}, author={Roy, Thomas and Andrej, Julian and Beck, Victor A}, diff --git a/joss/paper.md b/joss/paper.md index ba1b951..5d3bf0b 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -70,10 +70,12 @@ While electrochemical devices span many scales and industries, the governing equ The transport of charged chemical species in a fluid is often modeled using the Nernst-Planck equation, which includes the usual advection and diffusion transport as well as *electromigration*, where charged species are transported by an electric field. +Often, these species are also undergoing reactions either in the bulk fluid or on the boundaries. EchemFEM provides a high-level user interface for a finite element implementation of the Nernst-Planck equation. The user is simply required to provide physical parameters as well as functions describing the chemical reactions. +The mesh can be defined using either built-in functions for simple geometries, or imported from external packages, such as Gmsh [@geuzaine2009gmsh], for more complex geometries. Then, the desired transport physics are selected using keyword arguments. Ionic charge can be modeled using either the Poisson equation or the electroneutrality approximation. The simulated devices can have resolved electrolyte-electrode interfaces or homogenized porous electrodes, in which case electron conduction is also modeled. From b25ba9cdc76034eae5276e9698f5c73f8240c3f8 Mon Sep 17 00:00:00 2001 From: Tiras Lin Date: Wed, 21 Feb 2024 10:01:52 -0800 Subject: [PATCH 2/2] added sentence about openfoam --- joss/paper.bib | 7 +++++++ joss/paper.md | 3 ++- 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/joss/paper.bib b/joss/paper.bib index 74ce0db..0b8b2a4 100644 --- a/joss/paper.bib +++ b/joss/paper.bib @@ -1,3 +1,10 @@ +@online{openfoamwebsite, + title = "OpenFOAM", + url = "www.openfoam.org", + note = {visited on 2024-02-21}, + year = {2024} +} + @article{geuzaine2009gmsh, title={Gmsh: A 3-D finite element mesh generator with built-in pre-and post-processing facilities}, author={Geuzaine, Christophe and Remacle, Jean-Fran{\c{c}}ois}, diff --git a/joss/paper.md b/joss/paper.md index 5d3bf0b..fcbf61f 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -63,7 +63,7 @@ Modeling and simulation are used extensively to describe the physics of the elec These devices have many applications, from miniaturized lithium-ion batteries for medical devices up to industrial-scale hydrogen fuel cells for backup power generation. Energy storage devices include batteries and supercapacitors, as well as flow batteries which utilize a flowing electrolyte instead of a stationary liquid or polymer electrolyte. Electrolyzers are devices, which use electrical energy to perform electrochemical reactions. -Some current industrial applications for electrolysis include the color-alkali process for the production of chlorine gas and the Hall-Héroult process for aluminum production. +Some current industrial applications for electrolysis include the chlor-alkali process for the production of chlorine gas and the Hall-Héroult process for aluminum production. Active areas of research include the development of electrolyzers that transform carbon dioxide into useful chemicals and electrolyzers that create hydrogen from water. In the reverse process, fuel cells use fuels such as hydrogen to generate electricity. While electrochemical devices span many scales and industries, the governing equations and underlying physical phenomena remain similar. @@ -116,6 +116,7 @@ Finally, since everything needs to be set up through the GUI, scripting and coup There is a growing number of open-source software for electrochemistry, especially Python-based packages [@zheng2023python], many of which are specialized for specific applications, notably batteries. One such package, PyBaMM [@sulzer2021python], is a battery modelling code with a flexible implementation, allowing for new models and numerical methods to be tested. +OpenFOAM [@openfoamwebsite] is a popular tool that is mainly used for computational fluid dynamics, but implementation of custom transport mechanisms, such as those from electrochemistry, can have a steep learning curve. EchemFEM provides a general framework for simulating electrochemical transport: it is not specific to an application.