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Estimation of Global Warming Potential (GWP) from molecular structure for rapid screening of potential refrigerants


A. Kazakov1, J. Brown2 and M. Frenkel1

1Thermophysical Properties Division, NIST, USA
2Department of Mechanical Engineering, The Catholic University of America, USA

Keywords: prediction methods
property: global warming potential, GWP
material: refrigerants

Global Warming Potential (GWP) has become a popular metric for assessment and ranking of compound's potential contribution to climate change. In recent years, GWP is considered as one of the most important factors when developing and adopting the next-generation industrial refrigerants. Consequently, the ability to estimate compound's GWP is of great interest for practical applications. In this work, we explore several prediction methods for GWP based on Quantitative Structure-Property Relationships (QSPR), group contribution, and molecular modeling. The emphasis was put on the least computationally-expensive approaches needed for rapid search and screening of molecular space. While direct correlation of GWP itself was found difficult, the use of separate prediction methods for radiative efficiency and atmospheric lifetime (combination of which gives GWP) showed promising results. Examples of molecular screening based on GWP will be presented.


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