A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy.
A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy.
复制标题
通过从头算分子动力学和拉曼光谱探索的原型离子液体。
DOI：
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发表时间：
2013
影响因子：
4.4
通讯作者：
Paolo Postorino
中科院分区：
文献类型：
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作者：
Enrico Bodo;Alessio Sferrazza;R. Caminiti;S. Mangialardo;Paolo Postorino
我们提出了基于“第一性原理”分子动力学的液体和一个小孤立的n-乙基硝酸铵簇的分析。我们发现离子液体的特殊性质使这种化合物成为这种分析的理想候选者。我们已经能够表征液体结构的一些重要特征，并通过将我们的发现与液相的实验振动谱进行比较来验证我们的模拟。理论光谱与测量结果非常一致，除了主要光谱特征的分配之外，还允许对涉及氢键原子的振动运动的高频光谱进行解释，从而提供存在于此类化合物中的氢键网络的图像。
We present an analysis of the liquid and of a small isolated cluster of n-ethyl ammonium nitrate based on "first principles" molecular dynamics. We discover that the peculiar properties of ionic liquids make such compounds ideal candidates for such an analysis. We have been able to characterize some important features of the liquid structure and we have validated our simulations by comparing our findings with experimental vibrational spectra of the liquid phase. Theoretical spectra, which present a remarkable agreement with the measurements, besides the assignment of the main spectra features, allow an interpretation of the spectra at high frequencies where the vibrational motions involve the hydrogen-bonded atoms, thus providing a picture of the hydrogen bonding network that exists in such compounds.