A scalable DG solver for the electroneutral Nernst-Planck equations

Roy, Thomas; Andrej, Julian; Beck, Victor A.

doi:10.1016/j.jcp.2022.111859

Cited by 5 publications

(4 citation statements)

References 33 publications

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“…For continuous Galerkin (CG) elements, a streamline-upwind Petrov-Galerkin (SUPG) method for the Nernst-Planck equation is provided. For discontinuous Galerkin (DG), a custom upwind scheme for the Nernst-Planck equation is used (Roy et al, 2023). In both cases, the upwinding considers the combined advection-migration "velocity''.…”

Section: Statement Of Needmentioning

confidence: 99%

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EchemFEM: A Firedrake-based Python package for electrochemical transport

Roy,

Andrej,

Antimes

et al. 2024

JOSS

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The transition from fossil fuels to renewable energy has brought about a rapid increase in the availability of clean electricity. However, electricity generated from sources such as wind and solar are limited to intermittent operation due to daily and seasonal variation. One solution is to utilize electrochemical devices in energy storage and electrochemical manufacturing applications, where they can harness surplus energy and decarbonize chemical industries traditionally reliant on petrochemical feedstocks. Managing the growing prevalence of renewable energy underscores the importance of developing and scaling up these technologies, which can in turn facilitate the achievement of carbon emission reduction commitments of companies and developed economies. Likewise, the electrification of transport creates an increasing need for energy-dense 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.

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Section: Statement Of Needmentioning

confidence: 99%

“…A plethora of solver options are available through simple PETSc keywords and custom operators for preconditioning can be defined using Firedrake (Mitusch et al, 2019). In Roy et al (2023), scalable block preconditioners were developed for the electroneutral Nernst-Planck equations with DG and implemented in EchemFEM.…”

Section: Statement Of Needmentioning

confidence: 99%

EchemFEM: A Firedrake-based Python package for electrochemical transport

Roy,

Andrej,

Antimes

et al. 2024

JOSS

Self Cite

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“…38 Thomas Roy et al developed a software called EchemFEM to provide finite element solvers to simulate electrochemical transport, such as diffusion, advection, and migration. 39,40 The Monash electrochemical group released BIOMEC (Bayesian inference and optimization for the Monash electrochemical simulator) for calculating parameters using mathematical optimization and Bayesian inference. 41,42 The pyDRTtools developed by Francesco Ciucci et al offers an intuitive Python application to run DRT analysis from EIS data.…”

Section: Ecs Advances 2023 2 040502mentioning

confidence: 99%

Python for Electrochemistry: A Free and All-In-One Toolset

Zheng

2023

ECS Adv.

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Python, an open-source, interpreted programming language, has emerged as a transformative force within the scientific community, captivating researchers with its rich ecosystem of packages and syntax that prioritizes readability and simplicity. In the rapidly evolving field of electrochemistry, where the analysis of complex data sets, custom analysis routines, and theoretical simulations are indispensable, Python’s capabilities have garnered significant attention. This review serves as a general introduction to the utilization of Python in electrochemistry, focusing on beginners who are new to programming concepts.

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“…The continuum model is implemented using the opensource Finite Element library firedrake [43] in the EchemFEM package [44,45]. Standard piecewise-linear elements are used for spatial discretization (on quadrilateral cells for the 2D simulations).…”

Section: B Continuum Transport Modelsmentioning

confidence: 99%

Coupling microkinetics with continuum transport models to understand electrochemical CO2 reduction in flow reactors

Govindarajan

Lin

Roy

et al. 2023

Preprint

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We present a multiscale approach that couples ab-initio microkinetic simulations and two- dimensional (2D) continuum transport models to study electrochemical CO2 reduction to CO on Au electrodes in a flow reactor configuration. We find the key parameters including CO2 concentration, pH, the current density towards CO and the Tafel slopes to strongly depend on the applied poten- tial and position on the electrode. We find a rapid decrease in the CO2 concentration and current density towards CO as a function of electrode position. We further discuss two strategies to improve CO2 availability: increasing the shear/flow rate of CO2, and the introduction of a defect in between the electrode. In both cases, increased CO2 availability results in increased CO current density at the higher potentials. We find good agreement between a 1D continuum transport model with an effective boundary layer thickness corresponding to the shear rate used for the 2D simulations. Finally, we provide a phenomenological model that can be used instead of the microkinetic model to accelerate the multiscale simulations when extended to higher dimensions and more complicated reactor geometries.

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A scalable DG solver for the electroneutral Nernst-Planck equations

Cited by 5 publications

References 33 publications

EchemFEM: A Firedrake-based Python package for electrochemical transport

EchemFEM: A Firedrake-based Python package for electrochemical transport

Python for Electrochemistry: A Free and All-In-One Toolset

Coupling microkinetics with continuum transport models to understand electrochemical CO2 reduction in flow reactors

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