Chemical Reaction Engineering Module
User Stories
 | TEL Technology Center, Albany, NY
Semiconductor wafer manufacturing involves a number of processes, ranging in size from nanometers to meters. This, along with coupling the physics of chemical... |
 | Replisaurus Technologies AB, Kista, Sweden
Only through advanced packaging techniques can we take advantage of state-of-the-art microelectronic devices. The flip-chip method has become a cost-effective... |
 | Royal Philips Electronics NV, Drachten, Netherlands
Behind your clean, close shave there is an enormous amount of high technology, even in electric shavers that have been around for decades. On its... |
 | Amsterdam Water Supply (AWS), Amsterdam, Netherlands
Amsterdam Water Supply AWS of the Netherlands produces some of the cleanest drinking water in the world, almost 100 million cubic meters per year in fact.... |
 | Waters Corp., Milford, MA, USA
At Waters Corp., people who work in R&D have seen a lot of benefits from doing
simulations — from understanding fundamentally what happens to... |
 | Witteveen+Bos, Deventer, The Netherlands
A group of consulting engineers used COMSOL Multiphysics® and the Mixture Model application mode at a wastewater treatment plant to determine that simply... |
Example Models
 | This example treats the modeling of electroosmotic flow in porous media. The system consists of a compartment of sintered porous material and two electrodes that generate an electric field. The cell combines pressure and electroosmotic... |
 | This example was originally formulated by Albert Witarsa under Professor Bruce Finlayson’s supervision at the University of Washington in Seattle. It was part of a graduate course in which the assignment consisted of evaluating the... |
 | This model treats the flow field and species distribution in an experimental reactor for studies of heterogeneous catalysis. The model exemplifies the coupling of free and porous media flow in fixed bed reactors.
The reactor consists... |
 | This model simulates the catalytic abatement of a volatile organic compound (VOC), in this case a contaminant in a waste gas. An analytical expression describes the velocity profile in the free channel, while reaction occurs in the... |
 | The hydrolysis of propylene oxide into propylene glycol is an important chemical process with 400,000 metric tons produced worldwide each year. Propylene glycol finds wide application as a moisturizer in foods, pharmaceuticals, and... |
 | This example studies the steady flow of an ideal gas in porous media, where variations in gas density are taken into account through Equation-based Modeling.
Darcy’s law describes the velocity vector in the porous structure and the... |
 | This model exemplifies the coupling between flow of a gas in an open channel and in a porous catalyst attached to one of the channel walls. The flow is described by the Navier-Stokes equation in the free region, and using the Brinkman... |
 | In this example, we study the diffusion of a chemical species through a membrane. The system is used to measure the permeability of gases in membranes.
The permeability of the membrane is measured by introducing the species of... |
 | In the simplest terms, High Performance Liquid Chromatography (HPLC) is a separation technology - a process used to separate different chemical species that are in a mixture. And while HPLC is one of many separation technologies... |
 | The electrophoresis of a mixture containing benzoic acid and chlorobenzoic acid, with sodium acetate as background electrolyte, is studied in a model that includes the transport of the involved species through diffusion and migration. The... |
 | Tubular reactors are often used in continuous large-scale production, for example in the petroleum industry. One key design and optimization parameter is the conversion, or the amount of reactant that reacts to form the desired product.... |
 | Consider the study of a mass balance of a diluted species in air, for example, a pollutant in an exhaust stream. The model’s aim is to calculate the concentration profile of this species, which is decomposed by a catalyst present on the... |
 | Porous catalyst particles are widely used in the chemical industry and are extensively treated in the chemical engineering literature.
The catalyst pellets are, in most cases, fluidized by the action of a gas or liquid flowing through... |
 | One of the most common reactors in the chemical industry, for use in heterogeneous catalytic processes, is the packed bed reactor. This type of reactor is used both in synthesis as well as in effluent treatment and catalytic... |
 | In static mixers, also called motionless or in-line mixers, a fluid is pumped through a pipe containing stationary blades. This mixing technique is particularly well suited for laminar flow mixing because it generates only small pressure... |
 | In concentrated gases and liquids, where the concentrations of species are of the same order of magnitude, there is no obvious solvent-solute relationship. Fick’s law for diffusion accounts only for one-way solute-solvent interactions... |
 | Chemical vapor deposition (CVD) is an important step in the process of manufacturing microchips. One of the common applications is the deposition of silicon on wafers at low pressure. Low pressure reactors are used to get a high... |
 | Tubular reactors are generally modelled with the assumption that the concentration and temperature gradients only occur in the axial direction. The only transport mechanism operating in this direction is the overall flow itself, which is... |
 | Dialysis is a frequently used membrane separation process. An important application is hemodialysis, where membranes are used as artificial kidneys for people suffering from renal failure. Other applications include the recovery of... |
 | Miniature laboratories are required to efficiently analyze the information in the human DNA. One of the problems that arise in these lab-on-chip devices is in the transport of the liquid samples and other solutions in the chip, which are... |
 | This model describes a common piece of equipment from the chemical and automotive industries: the catalytic converter for exhaust streams. It investigates coupling free and porous media with chemical reaction kinetics.
The model... |
 | This example shows 1D steady-state multicomponent gas diffusion. The diffusion of three gases in a Stefan tube is modeled in 1D. The steady-state mass fraction profiles are calculated. It exemplfies in a simple way manipulation of... |
 | This model presents an example of pressure driven flow and electrophoresis in a 3D micro channel system. Researchers often use a device similar to the one in this model as an electrokinetic sample injector in biochips to obtain... |
 | This example highlights the underlying tools used to set up and solve systems of coupled ordinary differential equations (ODEs). Getting acquainted with this structure allows you to confidently modify and move beyond the reactor models... |
 | This model demonstrates how you can access and include external thermodynamic and physical property calculations in your simulation, using the Thermodynamics feature.
The model shows how you can easily modify the predefined Plug-flow... |
 | In this example, drug-release from a biomaterial matrix to damaged cell tissue is modeled. Specifically, a nerve guide delivers a regenerating drug to damaged nerve ends. The model involves detailed drug release kinetics, with rate... |
 | Several factors influence a diesel particulate filter’s (DPF) efficiency and durability. Important issues include the removal of soot particles from the filter membranes and the influence of thermal stress on the ceramic structure,... |
 | Real reactors can be modeled as combinations of ideal reactors. In this example two ideal CSTRs with interchange are used to model a real reactor with one highly agitated region and another region with less agitation. Two parameters,... |
 | Homogeneous Charge Compression Ignition (HCCI) engines are being considered as an alternative to traditional spark- and compression-ignition engines. As the name
implies, a homogeneous fuel/oxidant mixture is autoignited by compression... |
 | Chemical vapor deposition (CVD) allows a thin film to be grown on a substrate through molecules and molecular fragments adsorbing and reacting on a surface. This example illustrates the modeling of such a CVD reactor where... |
 | Kinetic analysis of catalytic reactions is essential for understanding rate behavior as well as the reaction mechanism. Developing knowledge of intrinsic reaction kinetics and of rate equations is central to reaction engineering studies... |
 | Cemented tungsten carbides are hard metals used in steel cutting tools. They are produced by heating a powder consisting typically of tungsten carbide (WC) grains and cobalt (Co) grains. When the powder is heated, the cobalt melts but the... |
 | For a perfectly mixed reactor with a predefined constant temperature, the reacting system’s energy balance is not needed to describe the system behavior. The behavior is defined as the composition and the production or consumption of... |
 | In the case of a perfectly mixed nonisothermal system, you have to set up both the time-dependent material and energy balances. There are no spatial concentration gradients because the system is perfectly mixed, so the Reaction... |
 | Most reactions proceed smoothly, at varying rates, to a final state of equilibrium. Some, however, do not. They oscillate with reactant, product, or intermediate species concentrations fluctuating wildly.
Many oscillating natural... |
 | This model deals with a reacting system comprising of an equimolar mixture of hydrogen and iodine gas which is allowed to react and form HI.
Composition and temperature are allowed to vary both in space and time. This means that you... |
 | Biotechnology is a rapidly growing area in the pharmaceutical sciences. One example of a clinical application is gene therapy, where it is possible to produce proteins in vivo, using the body’s own mechanisms for protein production.... |
 | This example uses algebraic equilibrium relations to model the time-dependent adsorption of proteins to an ion-exchange medium.
The fluid phase contains three components: two proteins and one salt. The adsorption/desorption kinetics... |
 | As reactant monomer converts into polymer chains, the density of the reacting mixture often changes notably. In this example you will look at how this effect impacts the total production of polymer in a process. The liquid phase... |
 | This model considers the thermal cracking of acetone, which is a key step in the production of acetic anhydride. The gas phase reaction takes place under nonisothermal conditions in a plug-flow reactor. As the cracking chemistry is... |
 | Thermal dispersion in a porous medium results from the combined effects of heat conduction in the fluid and solid phases, and from convective transport in the fluid. In chemical process engineering, the modeling of thermal dispersion is... |
 | Carbon deposition onto the surface of solid catalysts is commonly observed in hydrocarbon processing. Carbon deposits can affect both the activity of catalysts as well as the flow of gas through a catalyst bed.
This example... |
 | A flow cell in a biosensor contains an array of micropillars. The curved side of the pillars are coated with an active material that allows for the selective adsorption of analyte species in the sample stream. The adsorbed species produce... |
 | In this tutorial model, couple heat and mass transport equations to laminar flow in order to model exothermic reactions in parallel plate reactor. It exemplifies how COMSOL Multiphysics allows you to systematically set up and solve... |
 | Removing halogen groups from hydrocarbons is an important reaction step in several chemical processes. One application is water purification. Other examples involve organic synthesis, where the removal of halogen groups serves as a... |
 | In this example, a fluid carrying several chemical components is pumped into a detector compartment. A wire in the center of the detector is heated through Joule heating, which is supposed to detect changes in density through convective... |
 | In fuel cell power generators, a steam reformer unit typically produces the hydrogen needed for the cell stack.
This example illustrates the modeling of a steam reformer. The reformation chemistry occurs in a porous catalytic bed where... |
 | In this model, a solution is pumped through a catalytic bed where a solute species reacts as it gets in contact with the catalyst. The purpose of the model is to maximize the total reaction rate for a given total pressure difference... |
 | Maximizing product yield is a main task in chemical reaction engineering. This can be especially challenging if the desired product, once formed, can be consumed by further reactions. This example investigates such a series reaction as it... |
 | Plate reactors running under continuous conditions have emerged as candidates to replace batch reactors, primarily in fine chemicals and pharmaceuticals production.
One of the advantages of the plate reactor design is that it allows... |
 | The predefined plug-flow reactor type is used to model the nonisothermal cracking of acetone. Process considerations are investigated as the reaction is run adiabatically, and as a heat exchanger supplies energy to the reacting flow. |
 | This modeling example applies the Transport of Diluted Species interface to model a separation process. A stream containing six different ionic species is divided into pure component streams by means of migrative transport in an electric... |
 | This suite of examples illustrate the modeling of selective NO reduction, that occurs as flue gases pass through the channels of a monolithic reactor in the exhaust system of a motored vehicle. The simulations are aimed at finding the... |
 | This model shows how to use the Parameter Estimation feature in the Reaction Engineering interface to find the Arrhenius parameters of a first order reaction where Benzene diazonium chloride decomposes to benzene chloride and nitrogen. |
 | This model shows how to use the Parameter Estimation feature in the Reaction Engineering interface to find the rate constant and reaction order for the gas phase decomposition of di-tert-butyl-peroxide. |
 | This example simulates the thermodynamical evolution of moist air in an electronic box with the aim of detecting whether condensation occurs when the external environment properties change. The model imports measured data for the air... |
Papers & Presentations
 | Fluid and solute transport in hemodiafilter hollow fibers occurs through a non-trivial interaction of convection and diffusion, modulated by a number of factors that include the non-Newtonian behavior of blood, the density and viscosity... |
 | This transient 1D-model solves the species and potential distribution in the bulk and in te diffuse double layer of an electrochemical cell.
The model uses the applications: Poisson's eq., and Electrokientic Flow
The model is... |
 | The alveolus is the smallest functional unit of the
lung, and is the only region where oxygen from the
air enters the bloodstream, as well as where carbon
dioxide is vented out. There are approximately six
hundred million alveoli in... |
 | A packed bed reactor consisting of spherical catalyst particles in a tube was simulated numerically. The steady-state pseudo-heterogeneous model consisted of a pseudo-continuum representation for the heat and mass transfer in the reactor... |
 | The aim of this work is to present a simple multiphysics simulation using COMSOL able to describe combustion of kerosene vapours in a closed vessel. The emphasis is on the mechanical effects of the reactive processes. The evolution of the... |
 | Tetrafluoroethylene (TFE) is a gas widely employed in industry, which can under specific circumstances experience an exothermic dimerization to octafluorocyclobutane. If the heat generated by this reaction cannot be dissipated to the... |
 | In proper designs of hydrogen storage systems based on metal hydrides three processes are modelled and simulated: hydrogen flow (through the metal hydride bed), solid-state chemical transformation, and heat transfer (due to the highly... |
 | A lixiviation-mechanical coupled model is developed for fiber reinforced concrete within this framework; both the influence of chemical degradation on short and long term mechanical behavior and the influence of mechanical loading on the... |
 | In this work, a 2D dynamic simulation for a portion of metal hydride based hydrogen storage tank was performed using computational software COMSOL 4.0a Multiphysics. The software is used to simulate the diffusion and heating of hydrogen... |
 | Char combustion is one of the most important reactions in the process of Underground Coal Gasification (UCG). Experiments are performed in a boat reactor under near isothermal condition to demonstrate effects of heat and mass transfer and... |
 | Hydrogen storage can be considered as a key factor in the development of hydrogen economy. Hydrogen storage in a magnesium hydride MgH2 is a very promising technique for numerous of reasons. Magnesium is abundant, relatively cheap,... |
 | Ammonia separation from water by membrane contactor was simulated on transient state and compared with experimental data. Aqueous low concentrated solution of ammonium with high pH has been pumped inside the hydrophobic hollow fibers,... |
 | In this work, we present a number of scoping calculations that have been carried out to design an in-situ redox experiment (Figure 1) focused on assessing potential changes in the pH and redox conditions and in the buffering capacity of... |
 | Sulfur, which is incorporated in the biomass structure, is released into the product gas during gasification as hydrogen sulfide. Hydrogen sulfide is known to deactivate nickel based steam reforming catalysts by chemisorption on the... |
 | The Swedish Organization for Radioactive Waste (SKB) is considering disposal High Level Wastes in a deep underground repository. Bentonite clay is planned to be used in the near-field of the waste packages as buffer material. The buffer... |
