Pure N,N-dimethylformamide (DMF) and DMF−water mixtures are studied by molecular dynamics (MD) simulations. An OPLS all-atom force field is used for the simulation of DMF, revealing the local order and formation of the weak hydrogen bond of C−H···O, and TIP5P is adopted for the simulation of water and is compared with the latest X-ray and neutron diffraction experiment. Solution properties of DMF−water mixtures are investigated using radial distribution functions (RDFs) and hydrogen bonding properties. A significant composition dependence, which is attributed to the prevailing influence of the strongly polarizable amido of DMF and the clustering feature of water, is observed in the simulation. In addition, NMR experiments of DMF−water mixtures are used for the discussion of the hydrogen bonding effect. The results of the simulation are adopted to explain the NMR experiments by hydrogen bonding analysis. As a result, the magnetic anisotropy of the amido group is considered to play an important role in the ...

中文翻译：

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通过分子动力学模拟分析 N,N-二甲基甲酰胺和 N,N-二甲基甲酰胺-水混合物的结构和氢键

通过分子动力学 (MD) 模拟研究纯 N,N-二甲基甲酰胺 (DMF) 和 DMF-水混合物。采用OPLS全原子力场模拟DMF，揭示C-H···O弱氢键的局部有序和形成，采用TIP5P模拟水，并与最新的X射线和中子衍射实验。使用径向分布函数 (RDF) 和氢键特性研究 DMF-水混合物的溶液特性。在模拟中观察到显着的成分依赖性，这归因于 DMF 的强极化酰胺和水的聚集特征的主要影响。此外，DMF-水混合物的 NMR 实验用于讨论氢键效应。采用模拟结果通过氢键分析来解释核磁共振实验。因此，酰胺基的磁各向异性被认为在...