Comparison of the Structure of Liquid Amides as Determined by Diffraction Experiments and Molecular Dynamics Simulations

Pia C. Schoester; Manfred D. Zeidler; Tamas Radnai; Philippe A. Bopp

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Comparison of the Structure of Liquid Amides as Determined by Diffraction Experiments and Molecular Dynamics Simulations

机译：衍射实验和分子动力学模拟确定液体酰胺结构的比较

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The intermolecular structures of liquid formamide, N-methylformamide and N,N-dimethylfor-mamide at room temperature are studied by means of NVE molecular dynamics computer simulations. Newly developed flexible models are used. X-ray and neutron weighted structure and total radial pair distribution functions are computed from the simulated site-site pair distribution functions. They are compared with experimental results. The agreement is usually satisfactory as far as heavy atom pairs are concerned while the lengths of the hydrogen bonds are found to be systematically too long in the simulations.

机译：通过NVE分子动力学计算机模拟研究了液态甲酰胺，N-甲基甲酰胺和N，N-二甲基甲酰胺在室温下的分子间结构。使用新开发的灵活模型。 X射线和中子加权结构以及总径向对分布函数是从模拟的站点-站点对分布函数计算得出的。将它们与实验结果进行比较。就重原子对而言，该协议通常是令人满意的，而在模拟中发现氢键的长度系统地太长。

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《Zeitschrift fur Naturforschung. A, A journal of physical sciences》 |1995年第1期|p.38-50|共13页
作者
Pia C. Schoester; Manfred D. Zeidler; Tamas Radnai; Philippe A. Bopp;
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Institut fuer Physikalische Chemie, Rheinisch-Westfaelische Technische Hochschule, Templergraben 59, D-52062 Aachen;

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正文语种 eng
中图分类物理学;
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Comparison of the Structure of Liquid Amides as Determined by Diffraction Experiments and Molecular Dynamics Simulations

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