Introduction

Welcome to the scaks documentation!

scaks is a Python implementation of the Micro-kinetic model solving model with a user-friendly web GUI distributed under the GPLv3 license. It’s an acronym for Micro Kinetics Analysis for Catalyst.

You can always find the latest stable version of the program here: https://github.com/pytlab/scaks

This documentation describes version 1.0.0

Why Micro-kinetic Model for Catalyst?

Rational design of catalysis assisted by means of first-principle calculation is current one of the most important topic in field of heterogeneous catalysis because the traditional try-and-error method can’t meet the rapidly increasing demands of catalyst industry development. In the process of rational design and catalysis screening implementation, solving the micro-kinetic model provides the theoretical basis for describing the turnover frequency and selectivity.

Why scaks?

Despite the great development of microkinetics simulation methods and software, the implementations of kinetics analysis with relatively fixed code architect are not flexible and scalable enough for more and more complex catalytic system simulation. Besides, the absence of user-friendly interfaces is also the obstacle on the road for chemical researchers without programming knowledges to use those programs.

To this end, we present a Python module called “scaks” with web GUI to help researchers to solve microkinetics more easily by lowering the learning and using barriers. As a complete Python module which can be imported in other user customized programs, scaks provide robust and flexible interfaces to help expert users create one or more models and solve them at a time with many components built in such as powerful reaction expression parser, object-oriented based energy profile plotter and so on. In order to provide a more friendly and interactive user interfaces for other chemical researchers, we also use the famous Python micro web framework Flask and the web front-end framework Bootstrap to build a web application using scaks as the back-end calculation core. Then we can run the microkinetic model application on both local and remote server and make it possible for a scalable and large scaled cloud computing service.