A method of mathematical modeling that deals with the description of physical and chemical processes – usually in industrial applications. The solutions obtained for this model provide the input parameters for controlling the process in real-time. The following 5 calculation items are important in understanding how to best use chemical process simulation:
- Choose the correct algorithm
The choice of a chemical process simulation algorithm can be very important depending on the type of problem being solved. For example, modeling processes with memory effects is best done using particle methods or distributed processing algorithms that can efficiently capture transients by representing all past history in a system over time.
- Generate artificial data to test efficiency and accuracy
In order to understand how well a chemical process simulation program will run, it is advisable to test it out beforehand. In this way, different cases can be simulated and compared under different conditions while also testing the scope of an application’s functionality before going “live.”
- Use multiple strategies for multiphase flow modeling
Multiphase chemical process simulations can be modeled using multiple strategies. First, use the correct equations to solve the problem at hand. Second, for dynamic problems where transport properties change with time or space, apply lumping so that neighboring points are averaged together. Third, use adaptive mesh refinement techniques to resolve regions of high gradients in concentration or temperature if needed.
- Consider other chemistry software apart from process simulation programs
One should not limit oneself only to chemical process simulation programs when looking into solving chemical engineering problems. Other types of chemistry software may be useful too, depending on the task at hand, and should not be disregarded automatically as an alternative solution to a common problem. For example, use molecular modeling tools and software to study and understand the chemistry of a chemical process system before actually modeling it.
- Keep track of the model’s state always
It is important to keep track of all physical properties, concentrations, temperatures, etc., as one goes about solving a chemical process simulation program because there might be different results depending on where one started from (material balance vs. energy balance). Also, know that conservation equations assume steady flow and thus might not resolve problems accurately if flow rates or other operating conditions change during a case study.
Nowadays, chemists and chemical engineers can easily run simulations using computer-aided software programs for practically any type of problem they are faced with in the field. However, just like any other tool, it is important to know how to use such software and what limitations it might have depending on the nature of the problem being solved.