Chemical reactions can be thought of as a network of elementary reaction steps connecting reactants, intermediates and products. In-depth analysis of such networks can lead to great advances in the understanding of a chemical system. They can for instance teach us what the kinetically relevant steps are, what factors determine the selectivity of a particular reaction and what the effect is of promoting agents. Typically, such networks are modeled as a set of ordinary differential equations that are propagated over time. This is called microkinetics modeling, as the kinetics typically relate to the microdomain such as a catalyst surface, though such system can certainly be constructed for much larger systems, even of higher dimension. There exists a plethora of tools, both open-source as well as proprietary, to assist in the time-propagation of these networks and to compute their steady-steady solutions given appropriate boundary conditions. A significant drawback of most of these tools is that they are relatively slow, they require a certain level of programming skill of the end-user and result in specific-purpose applications rather than a general-purpose solution to the problem. MKMCXX [1] is a general-purpose and cross-platform microkinetics solution that can solve vast systems of ordinary differential equations in relatively short time. It can easily solve sets of 1000 differential equations and 1000 compounds in less than 5 minutes [2,3]. MKMCXX uses short human-readable input files that have an intuitive structure. It does not require any programming skills of the end-user and can be readily used in education due to its ease of use. Besides calculating the steady-state solution of a chemical reaction, the program also contains many useful analytical tools such as Campbell’s Degree of Rate Control and the evaluation of kinetic parameters such as the apparent activation energy and the reaction order. The programs output are simple flat text files so that MKMCXX can be easily integrated in your current workflow. In this talk, we provide you with a short tutorial on how to use MKMCXX. We will show its ease of use and at the same time its great capabilities and computational efficiency. [1] http://www.mkmcxx.nl [2] Filot, I.A.W., van Santen, R.A., Hensen, E.J.M., Angew. Chem. Int. Ed., 2014, 53 (47) , 12746–12750 [3] Filot, I.A.W., Broos, R.J.P., van Rijn, J.P.M., van Heugten, G.J.H.A., van Santen, R.A., Hensen, E.J.M., ACS Catal., 2015, 5 , 5453-5467

Microkinetics modeling using the MKMCXX software suite

251st National Meeting (2016)

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