ChemConnect

The ChemConnect project is the development of a cloud-based intelligent repository of experimental and modeling information. The database's, there are two versions, go beyond simple repositories of data by viewing data as set of linked concepts. The goal of this viewpoint is:

• No data point is isolated: A single data point, whether it be a raw data point from a measurement, a modeling constant or a final result, is not isolated. It has a history and relationships with other data points. CHEMCONNECT provides a foundation for this inter connectivity.
• Traceability, Accountability and Reproducability: Knowing where a data point came from or where it is used promotes the scientific process and data reliability. This is a software implementation promoting the FAIR concept of data.

There are currently two versions of CHEMCONNECT:

• CHEMCONNECT2017: This first version concentrates on parsing the modeling data from combustion reaction mechanisms and interlinking all the molecular, reaction and thermodynamic information for easier search. The key in this version was the use of the Resource Description Framework used by semantic web of the W3C. Its implementation can be found on http://www.chemicalkinetics.info.
• CHEMCONNECT2019: The second version concentrates on providing a full trace of experimental data from the device and its components, measurements, intermediate calculations, final results and modeling results. The key to this version is the use of ontologies, a software technical tool of the semantic web to provide relationships and concepts to domain data. It's implementation can be found at http://www.connectedsmartdata.info and further information can be found here.

Thermodynamic Data

The purpose of this project is to calculate thermodynamic quantities, to be used in combustion mechanisms, from 2D-graphical forms of the molecular species. This project has its roots in the JTHERGAS system of Frederique Battin-LeClerc where in a cooperation JTHERGAS was developed. The current project is to re-implement JTHERGAS on a cloud platform providing all the tools needed for individually or collectively enhance the basic database of information needed to perform the calculation. The cloud version is found at http://www.2dthermodynamics.info (though due to cost reasons, the database may be offline, contact Edward S. Blurock, if you are interested). Further information (also under development) is available here.

Reaction Mechanisms

REACTION, a system for automatically generating hydrocarbon combustion mechanisms has it roots in the original REACT program from 1995 written in C. In the early 2000's a C++ layer was added, including the ANALYSIS++ system, a system for machine learning (see for example, recognizing chemical regimes through clustering or for Phase optimized skeletal mechanisms for engine simulations) and JAVA applets and web services to produce decane and hexadecane mechanisms.

The current project is aimed at implementing the entire functionality of REACTION on a cloud-based system. Progress is currently focused on the implementations of the API accessing the REACT and REACTION C and C++ programs.