The lifetime of CFC substitutes studied by a network trained with chaotic mapping modified genetic algorithm and DFT calculations

The hydrohaloalkanes have attracted much attention as potential substitutes of chlorofluorocarbons (CFCs) that deplete the ozone layer and lead to great high global warming. Having a short atmospheric lifetime is very important for the potential substitutes that may also induce ozone depletion and yield high global warming gases to be put in use. Quantitative structure–activity relationship (QSAR) studies were presented for their lifetimes aided by the quantum chemistry parameters including net charges, Mulliken overlaps, E _HOMO and E _LUMO based on the density functional theory (DFT) at B3PW91 level, and the C-H bond dissociation energy based on AM1 calculations. Outstanding features of the logistic mapping, a simple chaotic system, especially the inherent ability to search the space of interest exhaustively have been utilized. The chaotic mapping aided genetic algorithm artificial neural network training scheme (CGANN) showed better performance than the conventional genetic algorithm ANN training when the structure of the data set was not favorable. The lifetimes of HFCs and HCs appeared to be greatly dependent on their energies of the highest occupied molecular orbitals. The perference of the RMSRE comparing to RMSE as objective function of ANN training was better for the samples of interest with relatively short lifetimes. C₂H₆ and C₃H₈ as potential green substitutes of CFCs present relatively short lifetimes.     

Synthetic utilization of 2-chloro-1,1,1,2-tetrafluoroethane

β-Substituted α-fluoro-α,β-unsaturated carboxylic acids have been successfully synthesized, usually in a (Z)-stereospecific manner by way of a stepwise or a one-pot three-step procedure starting from 2-chloro-1,1,1,2-tetrafluoroethane (HCFC-124), one of the major byproducts of the industrial process for tetrafluoroethene formation from chlorofluoromethane (HCFC-22).     

环保制冷剂表面张力的预估方程

表面张力是有沸腾和凝结的换热计算必不可少的物性参数,作为制冷剂替代物,ＨＦＣ和ＨＣＦＣ物质的表面张力数据对于制冷空调设备的设计十分重要。本文应用对比态原理和重正化群理论,提出了一种新的ＨＦＣ和ＨＣＦＣ物质表面张力的预估方程,可以在广阔的温度范围内高精度地再现实验数据,计算精度可满足工程实际需要,并与国际上现有的关联式进行了比较分析。