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COMSOL News Magazine 2017

Finding Kinetic Arrhenius Parameters Using Parameter Estimation

This example shows how to use the Parameter Estimation and Experiment features in the Reaction Engineering interface for optimization with multiple experimental data input files. The application finds the Arrhenius parameters of a first order reaction where Benzene diazonium chloride decomposes to benzene chloride and nitrogen at 313, 319, 323, 328, and 333 K.

Heterogeneous Model of a Porous Catalyst

A catalyst particle with a hypothetical microstructure is described in detail. The heterogeneous description is approximated in a second model with a homogeneous particle and the results from the two approaches are compared. See: https://www.comsol.se/blogs/modeling-approaches-in-heterogeneous-catalysis/

Steam Reformer

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 energy is supplied through heating tubes to drive the endothermal reaction system. The reactor is enclosed in an insulating jacket. The tightly coupled ...

Drug Release from a Biomaterial Matrix

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 expressions handling drug dissociation/association reactions as well as matrix degradation by enzyme catalysis. The enzyme reaction is described by Michaelis-Menten ...

Nonisothermal Plug Flow Reactor

This example 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 endothermic, control over the temperature in the reactor is essential in order to achieve reasonable conversion. When the reactor is run under adiabatic conditions, ...

Liquid Chromatography

High-performance liquid chromatography (HPLC) is a common method of separating, identifying, and quantifying each chemical compound in a mixture. HPLC is found in the pharmaceutical, biotech, and food industries. The Liquid Chromatography app simulates the separation of two species within a generic liquid chromatography column. Simulations can help pinpoint design elements of chromatography ...

Isoelectric Separation

This example applies the *Electrophoretic Transport* and *Laminar Flow* interfaces to model isoelectric separation in a free-flow electrophoresis device. A stream containing six different ionic species is shown to be divided into pure component streams by means of migrative transport in an electric field. Free-flow electrophoresis can separate macromolecules such as proteins, based on their ...

Stefan Tube

This example illustrates the use of the Maxwell-Stefan diffusion model available with the Transport of Concentrated Species interface. It models multicomponent gas-phase diffusion in a Stefan tube in 1D. In this case, it is a liquid mixture of acetone and methanol that evaporates into air. The concentration profiles are modeled at steady-state and validated against experimental data by Taylor ...

Optimization of a Catalytic Microreactor

In this application, a solution is pumped through a catalytic bed where a solute species reacts as it gets in contact with the catalyst. The purpose of this example is to maximize the total reaction rate for a given total pressure difference across the bed by finding an optimal catalyst distribution. The distribution of the porous catalyst determines the total reaction rate in the bed. A large ...

Optimal Cooling of a Tubular Reactor

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 occurs in a tubular reactor. You will start by setting up the tightly coupled mass and energy balance equations describing the reactor using predefined ...