Tonkomo's Experience with DETCHEM PBR

Anna Lee Tonkovich, Ph.D.

Managing Director, Tonkomo LLC

Learn how Tonkomo LLC leveraged DETCHEM to enhance their business operations and achieve success in reactor design for their customers.

Introduction: Tonkomo LLC’s Success with DETCHEM PBR

As the Managing Director of Tonkomo LLC, a boutique consultancy specializing in reaction engineering, I’ve witnessed firsthand the transformative impact of utilizing advanced simulation tools in our business operations. In particular, DETCHEM PBR has emerged as a cornerstone technology, empowering us to tackle the complexities of chemical reactor modeling with unparalleled efficiency and accuracy.

Overcoming Barriers to Simulation

In the realm of engineering tools, DETCHEM PBR stands out as a practical and cost-effective solution. Its distinctive features not only enhance simulation benefits but also make it a user-friendly companion for engineers tackling the intricacies of chemical reactor modeling.

The benefits of simulation are well known. Less expensive than experimentation, simulation allows engineers to test their designs under a range of conditions and design choices. Simulations are crucial for deducing chemical kinetics, the Rosetta Stone of reaction engineering. That is, kinetics are the means to confidently scale up your process from lab-scale to pilot-scale, or pilot-scale to commercial-scale. Without simulation, you’re effectively flying blind or relying on rules of thumb to design your critical processes.

Although simulations are generally less expensive than experiments, this is not meant to say that simulation is inexpensive. Modeling still requires expertise, software, and hardware to be successful.

The most common way to simulate a chemical reactor is with Computational Fluid Dynamics, or CFD. CFD, however, can be expensive and difficult to use. On top of expertise to effectively use the software, typically tens of thousands of dollars in software must be licensed each year… per user! Computational time must either be purchased in the form of hardware (which may also require maintenance and IT staff), or from the cloud on a pay-per-use basis. Either way, a commitment to simulation can be a daunting investment, particularly to a small company. Some companies, facing high costs, simply choose to go without simulation … or enough simulation. Particularly in small companies, simulations need to be fast, easy-to-use, and affordable. This said, most modern chemical engineering software methods are neither fast nor affordable.

Consider the modeling of packed bed (aka fixed bed) chemical reactors. You can surely use commercial CFD codes to model the reactor, but the software costs are enormous compared to DETCHEM PBR. Plus, if your firm doesn’t have an expert on site, you’ll probably also need extensive training before you can be productive with CFD.

Leveraging DETCHEM PBR’s Advanced Features

Further complicating matters for most other commercial software, for realistic heat transfer modeling of non-isothermal, non-adiabatic reactors, you’ll need to go to the literature, find the heat transfer correlations needed, and then model these equations using the User Defined Function capabilities of these programs. Most commercial codes lack the correlations needed to accurately model heat transfer in packed beds, but these correlations are built into DETCHEM PBR. No additional work is needed to immediately start modeling packed bed reactors.

Further, DETCHEM PBR can do what most other chemical engineering software cannot do: model inside the pellet. DETCHEM PBR can optionally calculate the effectiveness factor or solve the reaction diffusion equation for all species to account for diffusional resistances inside the pellet. Different options for calculating the internal effective diffusion coefficient are available, giving the user control over how the mass transfer is modeled. In sum, if internal mass transfer is important in your system, any standard packed bed reactor simulation that does not include these physics may give misleading results.

DETCHEM PBR is incredibly fast. Many simulations run in mere seconds. Compared to CFD, DETCHEM PBR is easily hundreds or thousands of times faster than CFD. Speed means that you can investigate more options, try more designs, and evaluate more operating conditions. No special computers are needed with DETCHEM: You can run the software from any standard laptop or desktop, with just a single core using a Mac or PC.

Streamlining Workflow with DETCHEM PBR

DETCHEM PBR is incredibly simple to use. The input file is well structured, and the features are documented in the manual. Many examples are included. The output is in a tab separated variable format that can be readily imported to Microsoft Excel or nearly any other common tool. Further, the program can be readily coupled with other software using automated scripts. For example, scripts can be used to post-process results, or DETCHEM PBR can readily be coupled with an optimization toolkit. If you don’t want to write such scripts yourself, no problem. omegadaot can prepare custom software solutions for your application.

Of course, kinetics models are needed to simulate a chemical reactor. Many microkinetics models are already available at the DETCHEM website, or easily enter your kinetics mechanism (including apparent rate forms such as Langmuir-Hinshelwood-Hougen-Watson) via the User Defined Function (UDF) interface. As described in the Steam Methane Reforming (SMR) validation case (see DETCHEM Learning Resources), simply find a literature correlation that applies to your system, then input the kinetics equations using the easy-to-use UDF format with any text editor. Particularly if you are starting with a literature mechanism, tuning is probably necessary. Hundreds, maybe thousands (or more) of cases will need to be run to tune the model parameters. Fortunately, DETCHEM PBR runs fast so kinetic parameters can be tuned relatively quickly.

Realizing Success with DETCHEM PBR

We’ve found that because of DETCHEM PBR’s speed, we can evaluate more conditions and more parameters than would normally be possible with other tools. In our business, simulation speed correlates strongly with success. We can try more solutions and explore more options when simulation results are available in mere seconds instead of minutes or hours.

When simulation tools run on any computer and don’t require special technical skills to run the software, anyone can model.

Conclusion: Unlock Your Potential with DETCHEM PBR

As managing director of Tonkomo LLC, I know the importance of simulation, and how expensive other simulation options can be. Tonkomo, LLC has been a customer of DETCHEM since 2015, conducting much of our reactor design work on omegadot’s technology. DETCHEM PBR has nearly all the technical features found in competing packed bed reactor modeling products, with all the reliability expected in a commercial code, but at a much lower price point. Plus, we use Apple Mac’s, not known for working with many chemical engineering applications, but DETCHEM PBR works perfectly on our computers.

Don’t be hampered by limitations of other commercial software that is not ready out-of-the-box to model packed bed reactors. With DETCHEM PBR you can be quickly up and running your first packed bed reactor simulation.