Effect of ethanol addition upon the structure and the cooperativity of the water H bond network
Effect of ethanol addition upon the structure and the cooperativity of the water H bond network
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DOI：
10.1016/s0301-0104(96)00292-3
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发表时间：
1996-12-15
期刊：
影响因子：
2.3
通讯作者：
Cannistraro, S
中科院分区：
文献类型：
--
作者：
Lamanna, R;Cannistraro, S
密度和水的自扩散在乙醇-水的混合物作为一个函数的温度和几个醇浓度在富水区域测量。扩展的五物种模型的液态水，其中H键的协同考虑，提出了解释的温度和浓度的混合物密度，溶剂自扩散和近红外光谱的趋势。这种方法使我们能够提取一些重要的参数特征的溶剂水氢键网络，如形成氢键的概率，协同度，过冷和过热的极限温度和水分子之间的分布的五个物种。新出现的图片表明，酒精作为一个结构制造商在正常温度范围内的水氢键网络的行为，并可能，作为一个结构破坏者在过冷的。此外，随着醇浓度的增加，氢键网络协同性逐渐消失。
Density and water self-diffusion in ethanol-water mixtures are measured as a function of the temperature and for several alcohol concentrations in the water rich region. An extension of the five species model for liquid water, in which H bond cooperativity is taken into account, is proposed to interpret the temperature and concentration trends of the mixture density, solvent self-diffusion and near infrared spectra. This approach allowed us to extract some significant parameters characteristic of the solvent water H bond network such as the probability of forming H bonds, the degree of cooperativity, the supercooling and superheating limit temperatures and the distribution of water molecules among the five species. The emerging picture suggests that alcohol acts upon the water H bond network as a structure maker in the normal temperature region and, probably, as a structure breaker in the supercooled one. Moreover, a progressive disappearance of the H bond network cooperativity is observed as the alcohol concentration is increased.