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Computational design of new refrigerant fluids based on environmental, safety, and thermodynamic characteristics / Andrei Kazakov in Industrial & engineering chemistry research, Vol. 51 N° 38 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 38 (Septembre 2012) . - pp. 12537-12548 Titre : Computational design of new refrigerant fluids based on environmental, safety, and thermodynamic characteristics Type de document : texte imprimé Auteurs : Andrei Kazakov, Auteur ; Mark O. McLinden, Auteur ; Michael Frenkel, Auteur Année de publication : 2012 Article en page(s) : pp. 12537-12548 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Safety  Refrigerant  fluid  Design Résumé : We present a systematic search for new classes of refrigerants that would possess low values of global warming potential (GWP), along with low- to moderate flammability and suitable thermodynamic characteristics. We have developed new methods for estimating, solely from the molecular structure, the radiative efficiency (RE, a measure of radiative climate forcing) and atmospheric lifetime; the combination of RE and lifetime yields an estimate of the GWP. We also developed an estimate of the lower flammability limit (LFL) based on the enthalpy of formation. These estimation techniques, along with a previously developed technique for estimating critical temperature (Tc), are applied to a library of over 56000 candidate molecules. We select fluids with GWP < 200; 300 K < Tc < 550 K; and LFL > 0.1 kg·m―3. Filters for toxicity and chemical stability based on functional groups are also applied to arrive at 1234 candidates for further study. The candidates that would be suitable for use in present types of refrigeration equipment (those having critical temperatures less than 400 K) are dominated by halogenated alkenes; additional chemical classes, including halogenated ethers and cyclic compounds, are identified among fluids with higher critical temperatures. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26399706 [article] Computational design of new refrigerant fluids based on environmental, safety, and thermodynamic characteristics [texte imprimé] / Andrei Kazakov, Auteur ; Mark O. McLinden, Auteur ; Michael Frenkel, Auteur . - 2012 . - pp. 12537-12548. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 38 (Septembre 2012) . - pp. 12537-12548 Mots-clés : Safety  Refrigerant  fluid  Design Résumé : We present a systematic search for new classes of refrigerants that would possess low values of global warming potential (GWP), along with low- to moderate flammability and suitable thermodynamic characteristics. We have developed new methods for estimating, solely from the molecular structure, the radiative efficiency (RE, a measure of radiative climate forcing) and atmospheric lifetime; the combination of RE and lifetime yields an estimate of the GWP. We also developed an estimate of the lower flammability limit (LFL) based on the enthalpy of formation. These estimation techniques, along with a previously developed technique for estimating critical temperature (Tc), are applied to a library of over 56000 candidate molecules. We select fluids with GWP < 200; 300 K < Tc < 550 K; and LFL > 0.1 kg·m―3. Filters for toxicity and chemical stability based on functional groups are also applied to arrive at 1234 candidates for further study. The candidates that would be suitable for use in present types of refrigeration equipment (those having critical temperatures less than 400 K) are dominated by halogenated alkenes; additional chemical classes, including halogenated ethers and cyclic compounds, are identified among fluids with higher critical temperatures. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26399706