A Computer-Aided Molecular Design Approach for Safe and Sustainable Refrigerants and Fire Extinguishing Agents

Abstract

Fire extinguishing agents (FEAs) and refrigerants became subject to strict regulations in past years to reduce emissions of greenhouse gases and substances depleting the ozone layer. Identifying ideal hydrofluorocarbons (HFCs) with zero ozone depletion potential (ODP), reduced global warming potential (GWP) and low flammability remains a challenge. In this work, we combine a computer-aided molecular design (CAMD) framework with quantum mechanics (QM)- based models for the prediction of GWP and flammability. We apply the framework to a case study to search for novel substances that can be used as FEAs.