Megyes Tünde, Bálint Szabolcs, Grósz Tamás, Radnai Tamás, Bakó Imre, Almásy László
Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Pusztaszeri út 59-67, H-1025 Budapest, Hungary.
J Chem Phys. 2007 Apr 28;126(16):164507. doi: 10.1063/1.2721559.
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.
为了确定液态结构，对硝基甲烷的模拟（分子动力学和Car-Parrinello方法[《物理评论快报》55, 2471 (1985)]）和衍射（X射线和中子）研究进行了比较。除此之外，还讨论了这些方法描述液态结构的能力。对于所研究的液体，衍射方法在确定分子内结构方面表现出色，但它们无法提供关于分子间结构的详细结构信息。衍射实验与分子动力学模拟结果之间的良好一致性证明了使用模拟通过部分径向分布函数和取向相关函数更详细地描述液体结构的合理性。液态硝基甲烷被描述为一种分子液体，不存在诸如氢键等强分子间相互作用，但具有可检测到的取向相关性，导致相邻分子优先呈反平行排列。
