Gradient✓ (GradientCheck) for Heterogeneous Catalysis:


There have been many examples of reported heterogeneous catalyst rate data in the literature in which the rate of reaction is affected or even controlled by the rate of heat or mass transfer. This issue affects scientific researchers in both academia and industry due to the common desire to measure and catalog accurate and intrinsic rate data. Researchers in industry often desire to use this data to design pilot or larger scale reactors, and/or forecast the economics of such a process. This is hampered by lack of confidence in the accuracy and applicability of the rate data that is measured in e.g. lab-scale reactors to larger reactors. Both academic and industrial researchers may desire to discover and/or develop catalysts with enhanced performance, and thus desire rate data that represent the intrinsic performance of the catalyst – free from the disguises of heat and mass transfer.

At Purdue University, in collaboration with the Dow Chemical Company, we have developed a tool, Gradient✓ (GradientCheck), for estimating internal and external temperature and concentration gradients for porous heterogeneous catalysts. This tool achieves this by combining established correlations from the literature for mixture properties, external heat and mass transfer, and internal transport effects (among many other things).

The tool itself is programmed into an easy to use website that uses standard web programming languages (JavaScript, HTML, and CSS) and is compatible with modern web browsers. Gradient✓ makes extensive use of free software JavaScript libraries such as jQuery, jQuery UI, Math.js, and Flot. These and other libraries enable the computation of the aforementioned properties IN browser, with no server side code needed.

Links to the tool and license can be found below:


Developed in collaboration with The Dow Chemical Company.
Support from the Department of Energy, Office of Basic Energy Sciences, Chemical Sciences, under Grant DE-FG02-03ER15408 is gratefully acknowledged.

Gradient✓ (GradientCheck) for Heterogeneous Catalysis v0.95, March 17, 2016