Chemical Analysis

Mass and energy equilibrium model with the Chemical Reaction Engineering module

A plate reactor where chemical reactions occur everywhere and the reacting chemicals are introduced at two points in the reactor.

Perfect for all operations in the chemical and process industries

Optimization of chemical reactors, filtration equipment, mixers, and other processes is made easy with the Chemical Reaction Engineering module. It contains the tools to simulate material transport and heat transfer along with arbitrary chemical kinetics in all types of environments (gases, liquids, porous media, on surfaces and within solid phases) or combinations of all of these. This makes it perfect for all facets of the chemical and process industries, and even within environmental engineering where the "process unit" or "chemical reactor" is the surrounding environment.

Convection and Diffusion with Arbitrary Chemical Kinetics

The Chemical Reaction Engineering Module contains intuitive user interfaces to define the transport of material in dilute and concentrated solutions or mixtures through the convection, diffusion and ionic migration of an arbitrary number of chemical species. These easily connect to definitions of reversible, irreversible, and equilibrium reaction kinetics that can be described by the Arrhenius equation, or any arbitrary rate law, where the effects of concentration and temperature on kinetics can be included. The interface for defining chemical reactions is straightforward as chemical formulas and equations are entered essentially as if you were writing them on paper. The software configures the appropriate reaction expressions using the mass action law, which you can modify or override as desired. Stoichiometry in their reaction formulas is used to automatically define mass and energy balances, either for homogeneous or heterogeneous reactor conditions; in bulk or on surfaces.

   

Complete transportation phenomena

Tools for calculating the properties of thermodynamics, including external sources, are included in the Chemical Reaction Engineering Module to increase the coupling of heat transport and enthalpy balances to material transport and chemical reactions. User interfaces to define the moment transport are also available for you to consider the complete description of the transport phenomena of your process. This includes laminar and porous media flow described by the Navier-Stokes equation, Darcy's law, and Brinkman's equations. By attaching the CFD Module or Heat Transfer Module to your modeling, you can also incorporate turbulent flow, multiphase flow, and non-isothermal flow, as well as radiation heat transfer.

An integral part of optimizing your chemical reaction processes

The Chemical Reaction Engineering Module is useful for engineers and scientists working, for example, in the chemical, process, electrical power, pharmaceutical, polymer and food industries, where material transport and chemical reaction are an integral part of the process with which you work. It provides tools to study all facets of these applications: from specimen studies in a laboratory to a review of a chemical reactor in the middle of a plant. Its chemical kinetics can be intrinsically simulated in controlled environments to accurately describe its chemical kinetics using built-in functions, when combined with the Optimization Module, for parameter estimation and comparison with experimental data. From here, the Chemical Reaction Engineering Module provides a number of predefined reactor types for further studies involved:

• Discontinuous and semi-continuous reactors
• Continuous Stirred Tank Reactors (CSTR)
• Attachable flow reactors

They are all supplied with appropriate definitions for constant or variable masses or volumes, as well as isothermal, non-isothermal, and adiabatic conditions. Perfect for incorporating your optimized kinetics into a process environment, these simple models allow a greater understanding of your system and allow you to simulate a myriad of different operating conditions. With all the knowledge you gain from this, your next step is to optimize your unit design and fine-tune its operating conditions through a full 3D or axisymmetric two-dimensional model. The Generate Space Dependent Model feature can be used to fully incorporate the mass and energy balances of your system along with the flow of fluids and the rate of chemical reactions.