ChemKED: a human- and machine-readable data standard for chemical kinetics experiments

TL;DR

ChemKED is a new YAML-based data standard and Python package designed to facilitate the sharing, validation, and automated use of experimental chemical kinetics data, including ignition delay times and flame speeds.

Contribution

The paper introduces ChemKED, a standardized, human- and machine-readable format for chemical kinetics data, along with the PyKED tool for validation and manipulation.

Findings

Supports autoignition delay time data from shock tubes and RCMs

Includes data uncertainty for simulation accuracy

Open-source development encourages community contributions

Abstract

Fundamental experimental measurements of quantities such as ignition delay times, laminar flame speeds, and species profiles (among others) serve important roles in understanding fuel chemistry and validating chemical kinetic models. However, despite both the importance and abundance of such information in the literature, the community lacks a widely adopted standard format for this data. This impedes both sharing and wide use by the community. Here we introduce a new chemical kinetics experimental data format, ChemKED, and the related Python-based package for validating and working with ChemKED-formatted files called PyKED. We also review past and related efforts, and motivate the need for a new solution. ChemKED currently supports the representation of autoignition delay time measurements from shock tubes and rapid compression machines. ChemKED-formatted files contain all of the information needed to simulate experimental data points, including the uncertainty of the data. ChemKED is based on the YAML data serialization language, and is intended as a human- and machine-readable standard for easy creation and automated use. Development of ChemKED and PyKED occurs openly on GitHub under the BSD 3-clause license, and contributions from the community are welcome. Plans for future development include support for experimental data from laminar flame, jet stirred reactor, and speciation measurements.