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首页> 外文期刊>RSC Advances >A systematic study on the intradiffusion and structure of N, N-dimethylformamide-water mixtures: by experiment and molecular dynamics simulation
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A systematic study on the intradiffusion and structure of N, N-dimethylformamide-water mixtures: by experiment and molecular dynamics simulation

机译：基于N，N-二甲基甲酰胺 - 水混合物的压压和结构的系统研究：通过实验和分子动力学模拟

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摘要

Intradiffusion coefficients of N, N-dimethylformamide (D-DMF) and water (D-W) in DMF-water mixtures were measured as a function of temperature, pressure and composition for the first time using the pulsed field gradient spin echo nuclear magnetic resonance technique. Then, molecular dynamics simulations for the abovementioned system at the same conditions were also conducted. The experimental D-DMF and D-W exhibited minimums at a DMF mole fraction (x(DMF)) of 0.250-0.328, which indicates that two kinds of DMF-water complexes formed, namely DMF center dot 3H(2)O and DMF center dot 2H(2)O. The simulated D-DMF and D-W achieved a good agreement with the experimental values of this work, except at x(DMF) = 0.250 or 0.328 that the overestimation is considerably large. We believe this phenomenon is due to the extremely strong DMF-water hydrogen bonding at such compositions, which is further supported by the followed calculation results of radial distribution functions, average number of hydrogen bonds and total potential energies. Finally, molecular dynamics trajectories of present simulation have successfully captured the hydrogen-bonded DMF-water complexes at the atomic level.
机译：使用脉冲场梯度旋转回波核磁共振技术首次测量DMF水混合物中N，N-二甲基甲酰胺（D-DMF）和水（D-W）的水（D-W）的函数。然后，还进行了在相同条件下对上述系统的分子动力学模拟。实验性D-DMF和DW在0.250-0.328的DMF摩尔分数（X（DMF））下表现出最小值，这表明形成了两种DMF水络合物，即DMF中心点3H（2）O和DMF中心点2h（2）o。模拟的D-DMF和D-W与该工作的实验值达成了良好的一致性，除了X（DMF）= 0.250或0.328，高估的大幅度大。我们认为这种现象是由于这种组合物的极强的DMF水氢键合，其通过径向分布函数的遵循计算结果进一步支持，氢键的平均键数和总势能。最后，本发明模拟的分子动力学轨迹已经成功地在原子水平处成功捕获了氢键合氢键合的DMF水络合物。

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  • 来源
    《RSC Advances》 |2016年第88期|共9页
  • 作者

    Wang Jinyang; Gao Wei; Zhong Haimin; Liang Canjian; Chen Xiaojuan; Luedemann Hans-Dietrich; Chen Liuping;

  • 作者单位

    Sun Yat Sen Univ Sch Chem &

    Chem Engn KLGHEI Environm &

    Energy Chem Guangzhou 510275 Guangdong Peoples R China;

    Guangdong Pharmaceut Univ Sch Pharm Guangzhou 510006 Guangdong Peoples R China;

    Sun Yat Sen Univ Sch Chem &

    Chem Engn KLGHEI Environm &

    Energy Chem Guangzhou 510275 Guangdong Peoples R China;

    Sun Yat Sen Univ Sch Chem &

    Chem Engn KLGHEI Environm &

    Energy Chem Guangzhou 510275 Guangdong Peoples R China;

    Sun Yat Sen Univ Sch Chem &

    Chem Engn KLGHEI Environm &

    Energy Chem Guangzhou 510275 Guangdong Peoples R China;

    Univ Regensburg Inst Biophys &

    Phys Biochem D-93040 Regensburg Germany;

    Sun Yat Sen Univ Sch Chem &

    Chem Engn KLGHEI Environm &

    Energy Chem Guangzhou 510275 Guangdong Peoples R China;

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  • 正文语种 eng
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