Local structure and translational dynamics of NMF (N-methylformamide)-DMF (N,N-dimethylformamide) mixtures, via molecular dynamics simulation

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• 作者：Nikolaos Elpidoforou ; Ioannis Skarmoutsos ; Emmanouil Kainourgiakis ; Vasilios Raptis ; Jannis Samios ; ^{isamios@chem.uoa.gr}
• 关键词：Amide mixtures ; Molecular dynamics simulation ; Intermolecular-local structure ; Hydrogen bonding ; Diffusivity
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：226
• 期：Complete
• 页码：16-27
• 全文大小：1067 K
• 卷排序：226

文摘

MD simulations of DMF-NMF mixtures confirmed thermodynamic experimental results. The simulated amide mixtures are found to be almost ideal at any composition. The diffusivity of the mixture components increases with the mole fraction of DMF. Clustering effect has not been observed in the systems according to the calculations. The effect of each specific group of both amides on the H-bond network was revealed.