Structure of liquid nitromethane: comparison of simulation and diffraction studies.
Structure of liquid nitromethane: comparison of simulation and diffraction studies.
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DOI：
10.1063/1.2721559
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发表时间：
2007-04
期刊：
影响因子：
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通讯作者：
T. Megyes;S. Bálint;T. Grósz;T. Radnai;I. Bakó;L. Almásy
中科院分区：
文献类型：
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作者：
T. Megyes;S. Bálint;T. Grósz;T. Radnai;I. Bakó;L. Almásy
模拟(分子动力学和Car-Parrinello[Phys.莱特牧师。55,2471(1985)])和(X射线和中子)对硝基甲烷的衍射研究进行了比较，目的是为了确定液体结构。此外，还讨论了描述液体结构的方法的能力。对于所研究的液体，衍射法在确定分子内结构方面表现得很好，但它们没有提供关于分子间结构的详细结构信息。衍射实验和分子动力学模拟结果之间的良好一致性证明了使用偏径向分布函数和取向关联函数来更详细地描述液体结构的模拟是合理的。液体硝基甲烷被描述为一种分子液体，没有氢键等强分子间相互作用，但具有可检测到的取向关联，导致相邻分子的优先反平行顺序。
Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the capabilities of the methods to describe liquid structure are discussed. For the studied liquid, the diffraction methods are performing very well in the determination of intramolecular structure, but they do not give detailed structural information on the intermolecular structure. The good agreement between the diffraction experiments and the results of molecular dynamics simulations justifies the use of simulations for the more detailed description of the liquid structure using partial radial distribution functions and orientational correlation functions. Liquid nitromethane is described as a molecular liquid without strong intermolecular interactions such as hydrogen bonding, but with detectable orientational correlations resulting in preferential antiparallel order of the neighboring molecules.