Traceable thermodynamic datasets for chemical modelling

Traceable thermodynamic datasets for chemical modelling

Category

Contribute

Institutions

PSI

Data type

Thermodynamic datasets

Field

Chemical thermodynamic modeling

Researchers

George-Dan Miron

Abstract

Currently, thermodynamic datasets lack adherence to ORD FAIR principles. ThermoHub database offers access to meticulously curated and expert-documented thermodynamic datasets in an open-standard JSON format. This project's goal is to optimize ThermoHub and showcase its ORD capabilities by creating a comprehensive, user-ready database from various widely-used thermodynamic datasets for chemical modeling. The project also strives to design and provide a documented semi-automated workflow for future expansion and maintenance. This endeavor will standardize and harmonize the chemical thermodynamic modeling workflow, enhancing data quality, reliability, and traceability. Offering FAIR-compliant datasets will simplify modeling, eliminating the need for researchers to manually collect thermodynamic values from extensive literature or develop complex scripts for data import. ThermoHub will enhance collaboration across Swiss, European, and international projects by providing traceable thermodynamic data for diverse modeling applications. Additionally, it will support ongoing work at PSI/LES, EPMA, and ETHZ on thermodynamic database and modeling code development.

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