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Electrochemistry Module

Model Electroanalysis, Electrolysis, and Electrodialysis

The Electrochemistry Module, an add-on to COMSOL Multiphysics®, provides modeling and simulation tools for designing, understanding, and optimizing electrochemical systems. It can be used for fundamental studies of electrochemical applications such as cyclic voltammetry, waste water treatment, the desalination of seawater, and electrocatalysis. The Electrochemistry Module can be combined with other modules in the COMSOL® product suite to further expand its multiphysics capabilities.

The primary analysis tasks that the Electrochemistry Module is used for are general electroanalysis, electrolysis, electrodialysis, and bioelectrochemistry analysis. For projects involving battery design, fuel cells and electrolyzers, corrosion, and electrodeposition, there are other add-on products with specialized functionality available.

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Electroanalytical Methods

The Electrochemistry Module is able to describe common electroanalytical methods, including (cyclic) voltammetry, (chrono) amperometry, potentiometry, coulometry, and electrochemical impedance spectroscopy (EIS). These methods can be used for modeling and investigation in either a static electrolyte solution or in an electrolyte solution subject to a forced fluid flow. By using the Electrochemistry Module together with the Optimization Module, users can determine properties from the combined experimental and simulation results, such as exchange current densities, charge transfer coefficients, specific active surface areas, diffusivities, and reaction mechanisms. These can subsequently be used in industrial applications for accurate modeling and design optimization.

Electrolysis and Electrodialysis

For describing general electrolysis, such as chlor-alkali and chlorate electrolysis, the Electrochemistry Module includes functionality for modeling arbitrary electrolytes, membranes, and electrochemical reactions that include any number of ions and neutral species.

The module can also be used for the modeling of electrodialysis, such as the desalination of seawater to potable water, and electrodeionization, such as ultrapure water production. Similar models of electrodialysis can be used to investigate and design processes for pH control and the removal of acids from wine, juice, and other solutions in the food industry.

The Electrochemistry Module accounts for the chemical species transport of ions and neutral species, fluid flow, and heat transfer as well as electrochemical reactions with arbitrary reaction kinetics.

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Bioelectrochemistry

The Electrochemistry Module is widely used in the field of bioelectrochemistry to describe and understand transport and equilibrium reactions that occur in biochemical sensors, such as glucose, oxygen, and pH sensors.

The module can also be used to model electrolysis in biochemical systems, such as in the electrochemical treatment of tumors — a technique used for tumor treatment in animals. In addition, the Electrochemistry Module is a popular tool for the research of microbial electrochemical systems, used to analyze processes such as waste water and effluent treatment.

Features and Functionality in the Electrochemistry Module

The Electrochemistry Module contains various features for modeling electrochemical systems.

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Primary, Secondary, and Tertiary Current Density Distribution

COMSOL Multiphysics® and the Electrochemistry Module provide users with ready-made, user-friendly interfaces for modeling electrochemical processes. The basic functionality is covered by the Primary Current Distribution, Secondary Current Distribution, and Tertiary Current Distribution interfaces. The Primary Current Distribution interface uses Ohm's law together with a charge balance to model the flow of current in both the electrolyte and electrodes while assuming that losses in electric potential due to the electrochemical reactions are negligible. The Secondary Current Distribution interface and Tertiary Current Distribution interface include an Electrode Reaction feature with built-in Tafel and Butler–Volmer kinetic expressions. All three interfaces include electric potential as part of the electrochemical reaction kinetics, and the Tertiary Current Distribution interface additionally includes chemical species transport.

The module also includes a Chemistry interface that can help define multiple species and electrode reactions as well as ordinary chemical reactions. In addition, the interface can automatically calculate mixture and thermodynamic properties, including equilibrium potentials. Variables defined by these features, such as local current densities and equilibrium potentials, can be coupled with an Electrochemistry, Chemical Species Transport, Heat Transfer, or Fluid Flow interface.

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Study Types

In the COMSOL Multiphysics® software, there is a large selection of predefined study types that can be used to perform various analyses in a model. The preset studies vary depending on the physics interfaces the user decides to include in a simulation. The Electrochemistry Module includes study types for dynamic simulations such as cyclic voltammetry or current interrupt analyses. The Cyclic Voltammetry study type can be used for computing transient voltammetry experiments together with the Electroanalysis interface.

It is also possible to model electrochemical impedance spectroscopy (EIS) with full physics-based modeling. Additionally, there are many specialized studies available for certain physics or combinations of physics, all of which contain equation and solver settings adapted to the physics definitions in the model.

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Simulation Applications

The Application Builder, included in COMSOL Multiphysics®, enables users to build user interfaces on top of any existing model. This tool enables the creation of applications for very specific purposes, with well-defined inputs and outputs. Applications can be used for many different reasons, such as automating difficult and repetitive tasks, creating and updating reports, and providing user-friendly interfaces for nonexperts. In addition, applications can increase access to models within an organization and help organizations gain a competitive edge.

There are also ready-made apps included in the Application Library that can be used to demonstrate and simulate the use of cyclic voltammetry and to understand EIS, Nyquist, and Bode plots.

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Chemical Species Transport

In many reacting systems, and in close proximity to the electrodes, the concentration of the electrolyte is not constant. In these cases, the effects of diffusion and convection need to be considered in addition to migration. There is a built-in Tertiary Current Distribution, Nernst-Planck interface for describing the transport of chemical species in the electrolyte. This interface also includes functionality to describe the mass transport effects that happen due to diffusion, migration, and convection.

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Electroanalysis

The Electrochemistry Module contains a specialized Electroanalysis interface that includes equations, boundary conditions, and rate expression terms for modeling the mass transport of diluted species in electrolytes. The interface makes this possible via use of the diffusion–convection equation that solves for electroactive species concentrations.

The interface is applicable for electrolyte solutions containing a large quantity of inert “supporting electrolyte”. Ohmic loss is assumed to be negligible. The physics user interface includes specialized functionality for modeling cyclic voltammetry problems and different electroanalytical techniques.

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Electrophoretic Transport

A dedicated Electrophoretic Transport interface is used to solve for electrophoretic transport of an arbitrarily number of species, subject to potential gradients, in a water-based system. The interface couples diffusion–migration–convection transport of multiple species in aqueous systems to model, for example, multiple weak acid–base equilibria, buffer solutions, pH-dependent dissociation, and effective mobilities. In addition, users can simulate various forms of electrophoresis modes, such as zone electrophoresis, isotachophoresis, isoelectric focusing, and moving boundary electrophoresis.

A close-up view of the Reacting Flow, Diluted Species settings and a wire electrode model in the Graphics window.

Extended Multiphysics Analyses

The COMSOL® software enables couplings between the physics interfaces of different modules. With the capabilities of COMSOL Multiphysics®, the interfaces in the Electrochemistry Module can be seamlessly coupled with fluid flow interfaces to simulate phenomena such as electroosmotic flow or hydrodynamics. They can also be coupled with heat transfer interfaces to simulate heat sources such as activation losses, Joule heating, and other electrochemical phenomena.

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