Molecular dynamics study of liquid CH2 F2 (HFC-32)
Molecular dynamics study of liquid CH2 F2 (HFC-32)
复制标题
液体CH2F2（HFC-32）的分子动力学研究
DOI：
10.1080/002689797169925
复制
发表时间：
1997
影响因子：
1.7
通讯作者：
S. Takada
中科院分区：
文献类型：
--
作者：
S. Takada
用分子动力学方法研究了CH_2F_2（HFC-32）的液体结构。HFC-32与CCl_2F_2（CFC-12）的径向分布函数和对势能分布函数的比较表明，HFC-32在液相中形成氢键，形成团簇。对这些团簇构型的研究表明，它们有三种不同能级的F-H键，即单F-H键、双F-H键（FF-HH、FH-FH、FFH-FH）和三F-H键（FFH-FHH）。在这三种模式中，单F-H和双F-H类型在HFC-32的液相中主要形成氢键。
The molecular dynamics method has been used to study the liquid structure of CH2F2 (HFC-32). The comparison of the radial distribution functions and the pair-potential energy distribution functions of HFC-32 with those of CCl2F2 (CFC-12), indicates that HFC-32 forms hydrogen bonds which generate clusters in the liquid phase. The study of these clusters' configurations reveals that there are three patterns of F–H bonding with different energy levels; namely, single F–H, double F–H (FF–HH, FH–FH, FFH–FH) and triple F–H (FFH–FHH). In these three patterns, single F-H and double F-H types form mainly hydrogen bonds in the liquid phase of HFC-32.