Why Design Chemical Engineering and Electrochemical Processes?

Chemical and electrochemical processes can be investigated, simulated and designed at many levels. Often, it's at the level of chemical reaction kinetics, where reaction processes need to be understood, that your design criteria starts. Yet, as the overall process is designed, the reactors and surrounding units need to work in concert with each other, and optimizing them in relation to each other becomes paramount. This showcase will illustrate many of the different phenomena that can be simulated, such as reaction kinetics, mass and heat transfer, and fluid flow, to provide designs of reactors, process units, and systems involving chemical and electrochemical phenomena.

Video: Smart Simulation Leads to Superior Process Design

 

Reaction Engineering

Modeling and simulations allows us to understand, predict, and optimize over a wide range of processes and phenomena in reaction engineering. Models may involve chemical species transport, heat transfer, fluid flow, and chemical reactions. The transport and reactions can occur in laminar, turbulent and porous media flow, and in single-phase or multiphase mixtures. Reactions can be homogeneous, but they can also occur on catalyst surfaces in heterogeneous reactions. Defining reversible, irreversible, and equilibrium reaction kinetics, should be easy while setting up your model. Connecting these to chemical species transport, fluid flow, and heat transfer in the system leads to a deeper understanding of the process and a superior reactor design.

Featured Tutorial:

NOx Reduction in a Monolithic Reactor

Multiple models are used to find the proper dosing of NH3 that reduces the NOx as flue gases pass through an exhaust system. Initial chemical and heat transfer analyses are performed in 0D, before a 3D model of the monolith reactor is set up, coupling the mass transport, heat transfer, and fluid flow physics.

Read Tutorial Documentation

Featured Tutorial:

Biosensor Design

Learn how surface reactions are combined with mass transport in a fluid stream to model a flow cell, containing an array of micropillars, in a biosensor. The pillars' sides are coated with an active material that adsorbs an analyte species in the sample stream. A bonus 'App' allows the user to change the design to see how the results are affected.

Read Tutorial Documentation

Featured Video:

Porous Reactor with Injection Needle

Delve into the physics involved in modeling hetergenous catalysis with free fluid flow, porous media flow, and mass transport properties. Two species mix briefly before entering a catalyst bed, producing a third species, and consuming the first two. The results show the concentrations of the three species at steady state, as well as the reaction rate along the cross section of the bed.


Learn more about chemical reactions and reactors by visiting the:

Mixing and Separation

Effective reactor and process design often relies on efficient mixing and subsequent separation of the component chemical species. This can be achieved by a variety of physical properties inherent to the species, and the fluid carrying them. This includes considering, in either dilute or concentrated solutions and mixtures, mass transport through convection, diffusion, and ionic migration in laminar or turbulent single-phase or multiphase flows. Furthermore, modeling the size and placement of impellers and baffles in stirred and static reactors leads to good reactor design, while understanding the mechanisms of membranes, filters and screens helps in designing effective separation components.

Featured Tutorial:

Removing Contaminants in a Secondary Sedimentation Clarifier

Study the complex turbulent multiphase flow in a secondary sedimentation clarifier.

Read Tutorial Documentation

Featured Tutorial:

Particle Trajectories in a Laminar Static Mixer

Investigate the flow in a twisted-blade static mixer; this model evaluates the mixing performance by calculating the trajectory of suspended particles through the mixer.

Read Tutorial Documentation

Featured User Story:

Modeling of Laminar Flow Static Mixers

Veryst Engineering LLC/Nordson EFD
(2012)

Read Full User Story

Learn more about mixing and separation by visiting the:

Heat Transfer

Controlling heating and cooling is often an imperative step in designing chemical and electrochemical applications. From calculating the thermodynamic and kinetic properties of chemical species and their reactions, to setting up enthalpy balances and modeling the fluid flow that transports heat through convection, many processes need to be considered. And they all need to be considered together, as heat affects so many other phenomena, such as reaction kinetics, and the properties and flow of fluids.

Featured Tutorial:

Thermal Decomposition

This model couples fluid flow with heat exchange and mass transport properties, showing the velocity (A), temperature (B), and concentration (C) of an exothermic reaction occurring in a parallel plate reactor.

Read Tutorial Documentation

Featured User Story:

Modeling Helps Improve Safety in the Production of Teflon®

BAM German Federal Institute for Materials Research & Testing
(2011)

Read Full User Story

Featured Video:

Shell and Tube Heat Exchanger Model Tutorial

Learn how to model non-isothermal flow in COMSOL Multiphysics from this tutorial video of a shell and tube heat exchanger. The results include the temperature profiles and flow streamlines of the two fluids, air and water, after a steady state solution has been reached.


Learn more about heat exchange by visiting the:

Batteries and Fuel Cells

Optimizing energy densities and power efficiencies, while requiring longer lifetimes, are the basic criteria for designing batteries and fuel cells. Many factors contribute to these requirements, including transport processes in free and porous media and over membranes, electrochemical reaction kinetics, heat transfer, and structural mechanics. Considering all the physical effects in battery and fuel cell design requires different strategies, based on the same electrochemical principles, for the different actors in this industry, such as lead-acid batteries, lithium-ion batteries, solid oxide fuel cells (SOFCs), and proton exchange membrane fuel cells (PEMFCs).

Featured Tutorial:

Mass Transport Analysis of a High Temperature PEM Fuel Cell

Investigate mass and momentum transport phenomena, as well as electrochemical currents, in the different parts of a PEM fuel cell.

Read Tutorial Documentation

Featured User Story:

Lithium-Ion Battery Simulation for Greener Ford Vehicles

Ford Motor Company
(2011)

Read Full User Story

Featured White Paper:

Modeling The Lithium-Ion Battery

(2012)

Read Tutorial Documentation

Featured Tutorial:

Lithium-Ion Battery Impedance

This tutorial simulates the impedance of a Li-Ion Battery cell and runs an optimization study that fits the results to experimental data, from which, four control variables can be extracted. An 'App' has been created to easily enter cell properties and read in experimental data, to run a parameter estimation.

Read Tutorial Documentation

Learn more about batteries and fuel cells by visiting the:

Corrosion and Corrosion Protection

Corrosion is an electrochemical process that can wreak havoc on structures if preventative measures aren't taken. Simulation helps to gain understanding of the fundamental mechanisms and long term effects of galvanic, pitting, and crevice corrosion by modeling the corrosion potential or the current density distributions described by the Tafel and/or Butler-Volmer equations. You can also use it to help design and test protection systems such as Impressed Cathodic Current Protection (ICCP) and sacrificial anodes.

Featured Tutorial:

Oil Platform Corrosion Protection

The primary current distribution is modeled for a corrosion protection system using sacrificial aluminum anodes, to find the electrolyte potential on the anodes and steel structure.

Read Tutorial Documentation

Featured User Story:

Simulation-led Strategy for Corrosion Prevention

Naval Research Laboratory (NRL)
(2014)

Read Full User Story

Featured User Story:

Submarines: Corrosion Protection or Enemy Detection?

University of Duisburg-Essen
(2012)

Read Full User Story

Learn more about galvanic and electrochemical corrosion by visiting the:

Electrodeposition Cell Design

One of the most important aspects of electrodeposition is to obtain a uniform layer of the deposited metal. Regardless of whether the application is for electronics, wear protection, corrosion protection, or decorative electroplating, uniform current density at the surface of the cathode is one of the most important requirements. This is achieved by cell and electrode design. Simulations allow you to investigate the influence of cell and electrode geometry, electrode kinetics, mass transport, and electrolyte properties on the current density distribution. In a similar fashion, you can also model electrorefining and electrowinning, as well as electroforming, etching, and electromachining

Featured Tutorial:

Electrodeposition of an Inductor Coil

A copper coil extrudes a deposition pattern into an isolating photoresist mask, with a diffusion layer above the photoresist. Using a moving mesh and a time-dependent study, the results include the concentration of copper in the electrolyte (above), the current density, and the change in electrode thickness.

Read Tutorial Documentation

Featured Tutorial:

Copper Deposition in a Trench

A tertiary study is performed, using a moving mesh, to model copper electrodeposition on circuit boards. This time-dependent model shows the narrowing mouth of the trench, due to the non-uniformity of the copper deposition.

Read Tutorial Documentation

Learn more about electrodeposition cell design by visiting the:

Industrial and Analytical Electrochemical Applications

Electrolysis, electrodialysis, electroanalysis, electrochemical sensors, and bioelectrochemistry are some of the more popular electrochemical applications that you want to simulate. Within these applications, different analysis types exist to determine exchange current densities, charge transfer coefficients, specific active surface areas, diffusivities, and reaction mechanisms. The analysis types include cyclic voltammetry, amperometry, potentiometry, electrochemical impedance, and coulometry studies.

Featured Tutorial:

Electrochemical Impedance Spectroscopy (EIS)

Modeled using the Electroanalysis interface, EIS studies the kinetic and transport properties of an electrochemical system by applying a small oscillating perturbation in cell potential.

Read Tutorial Documentation

Featured Tutorial:

Electrochemical Cell with Wire-Mesh Electrode

Primary, secondary, and tertiary studies are run in this model to investigate the current density distributions in an electrochemical cell. When modeling electrochemical applications, it is good practice to model these studies in succession, gradually increasing in complexity, as shown here.

Read Tutorial Documentation

Featured User Story:

Modeling the Electrochemistry of Blood Glucose Test Strips

Lifescan Scotland
(2013)

Read Full User Story

Learn more about industrial and analytical electrochemical applications by visiting the:

Start Designing Chemical Engineering and Electrochemical Processes

Simulating chemical and electrochemical applications is a valuable tool that can help you design and optimize your devices and systems.

COMSOL Multiphysics, along with it's suite of modules designed for such applications, is a powerful and easy-to-use software that handles even the most unique problems.

Try it out for yourself at one of our hands-on COMSOL workshops, and go home with a free trial version.

According to Canadian law, we need to ask you whether you give consent for COMSOL Inc. and partners COMSOL Inc. works together with to send you emails that may concern product news, future activities, and offerings concerning COMSOL Inc. and/or its partners and their businesses. You may withdraw this consent.

COMSOL, Inc.
1 New England Executive Park
Burlington, MA 01803, USA

* Required

COMSOL, Inc. is committed to protecting the privacy of its customers and visitors to its websites. Details concerning our privacy policy may be found here.

Thanks! A COMSOL representative will contact you shortly.