Skip to content

Commit

Permalink
more details in Summary
Browse files Browse the repository at this point in the history
  • Loading branch information
tlroy committed Dec 22, 2023
1 parent 211415c commit 410644f
Show file tree
Hide file tree
Showing 2 changed files with 56 additions and 3 deletions.
16 changes: 16 additions & 0 deletions joss/paper.bib
Original file line number Diff line number Diff line change
Expand Up @@ -48,6 +48,22 @@ @TechReport{ petsc-user-ref
year = {2023}
}

@Misc{ petsc-web-page,
author = {Satish Balay and Shrirang Abhyankar and Mark~F. Adams and Steven Benson and Jed
Brown and Peter Brune and Kris Buschelman and Emil~M. Constantinescu and Lisandro
Dalcin and Alp Dener and Victor Eijkhout and Jacob Faibussowitsch and William~D.
Gropp and V\'{a}clav Hapla and Tobin Isaac and Pierre Jolivet and Dmitry Karpeev
and Dinesh Kaushik and Matthew~G. Knepley and Fande Kong and Scott Kruger and
Dave~A. May and Lois Curfman McInnes and Richard Tran Mills and Lawrence Mitchell
and Todd Munson and Jose~E. Roman and Karl Rupp and Patrick Sanan and Jason Sarich
and Barry~F. Smith and Stefano Zampini and Hong Zhang and Hong Zhang and Junchao
Zhang},
title = {{PETS}c {W}eb page},
url = {https://petsc.org/},
howpublished = {\url{https://petsc.org/}},
year = {2023}
}

@article{catmap,
doi = {10.1007/s10562-015-1495-6},
author = {Medford, Andrew J. and Shi, Chuan and Hoffmann, Max J. and Lausche, Adam C. and Fitzgibbon, Sean R. and Bligaard, Thomas and N{\o}rskov, Jens K.},
Expand Down
43 changes: 40 additions & 3 deletions joss/paper.md
Original file line number Diff line number Diff line change
@@ -1,14 +1,15 @@
---
title: 'Gala: A Python package for galactic dynamics'
title: 'EchemFEM: A Firedrake-based Python package for electrochemical transport'
tags:
- Python
- Firedrake
- Finite Element Method
- electrochemistry
authors:
- name: Thomas Roy
orcid: 0000-0000-0000-0000
corresponding: true # (This is how to denote the corresponding author)
affiliation: 1
affiliation: 1
- name: Author Without ORCID
affiliation: 2
affiliations:
Expand All @@ -23,16 +24,52 @@ bibliography: paper.bib

# Summary
<!--- high-level functionality and purpose of the software for a diverse, non-specialist audience --->
<!--- motivation --->
The shift from fossil fuels towards renewable energy brings about a substantial increase in clean but intermittent electricity.
Thankfully, diverse electrochemical technologies, including energy storage and electrochemical manufacturing, can harness this surplus energy that would otherwise go to waste.
Managing the growing prevalence of renewable energy underscores the importance of developing and scaling up these technologies.
Likewise, the electrification of transport creates an increasing need for efficient electrochemical energy storage devices such as batteries and supercapacitors.
Naturally, simulation tools are required to assist in the design of efficient and industrial-scale electrochemical devices.

<!--- How modeling is used --->
Modeling and simulation are used extensively to describe the physics of the electrochemical and transport mechanisms in electrochemical devices.
These devices have various applications, such as batteries and supercapacitors, which are used for energy storage.
Flow batteries have a similar function, but with a flowing electrolyte.
Electrolyzers can be used to transform carbon dioxide into useful products or create hydrogen from water.
Proton-exchange membrane fuel cells reverse this process to harness electricity from hydrogen.
While these devices vary wildly in purpose, the governing equations used to describe them are very similar.
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.

<!--- EchemFEM --->
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 for chemical reactions.
All transport options are then selected using keyword arguments.
Ionic charge can either be modeled using the Poisson equation or the electroneutrality approximation.
The simulated devices can be resolved electrolyte-electrode interfaces, or have homogenized porous electrodes, in which case electron conduction is also modeled.
Finite size effects are also available to allow the use of models such as Generalized Modified Poisson-Nernst-Planck (GMPNP).

<!--- Firedrake --->
EchemFEM is based on Firedrake [@FiredrakeUserManual], an open-source finite element package,
enabling straightforward implementation of the governing equations in Python.
Firedake has access to scalable, customizable, solvers through its interface with PETSc [@petsc-user-ref,petsc-web-page], allowing for parallelization and scalability on computing clusters.
This balance between usability and scalability permits a seamless transition from prototyping to large-scale simulation.
EchemFEM leverages Firedrake's capabilities while further increasing the ease-of-use.
Indeed, since the governing equations are already implemented, little to no knowledge of Firedrake and the finite element method is required to use EchemFEM



Examples

# Statement of need
<!--- section that clearly illustrates the research purpose of the software and places it in the context of related work --->

[@roy2023scalable]

<!--- Commercial software --->

# Acknowledgements

This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract DE-AC52-07NA27344, and was partially supported by a Cooperative Research and Development Agreement (CRADA) between LLNL and TotalEnergies American Services, Inc. (affiliate of TotalEnergies SE) under agreement number TC02307 and Laboratory Directed Research and Development (LDRD) funding under projects 19-ERD-035 and 22-SI-006.
This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract DE-AC52-07NA27344, and was partially supported by a Cooperative Research and Development Agreement (CRADA) between LLNL and TotalEnergies American Services, Inc. (affiliate of TotalEnergies SE) under agreement number TC02307 and Laboratory Directed Research and Development (LDRD) funding under projects 19-ERD-035 and 22-SI-006.

# References

0 comments on commit 410644f

Please sign in to comment.