Structure of liquid methylene chloride: Molecular dynamics simulation compared to diffraction experiments
Structure of liquid methylene chloride: Molecular dynamics simulation compared to diffraction experiments
复制标题
液体二氯甲烷的结构：分子动力学模拟与衍射实验的比较
DOI：
10.1016/j.molliq.2007.08.020
复制
发表时间：
2007
影响因子：
6
通讯作者：
T. Megyes
中科院分区：
文献类型：
--
作者：
S. Bálint;I. Bakó;T. Grósz;T. Megyes
对二氯甲烷的分子动力学模拟和衍射（x射线和中子）研究进行了比较，旨在确定二氯甲烷的液体结构。除此之外，还讨论了这些方法描述液体结构的能力。对于所研究的液体，衍射方法在确定分子内结构方面表现良好，但不能给出分子间结构的详细结构信息。衍射实验结果与分子动力学模拟结果吻合较好，证明了利用部分径向分布函数和取向相关函数对液体结构进行更详细的描述是可行的。液态二氯甲烷被描述为一种分子液体，没有像氢键或卤素接触这样强烈的分子间相互作用，但具有可检测的取向相关性，导致第一个近邻的反平行，尾对尾取向，这种取向很快就会丢失，并且可以检测到平行的头对尾和l形取向的轻微偏好。另一方面，在距离较远的分子之间也可以观察到一些取向关系。
Molecular dynamics simulation and diffraction (X-ray and neutron) studies are compared on methylene chloride with 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 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 justify the use of simulations for the more detailed description of the liquid structure using partial radial distribution functions and orientational correlation functions. Liquid dichloromethane is described as a molecular liquid without strong intermolecular interactions like hydrogen bonding or halogen-halogen contacts, but with detectable orientational correlations resulting in antiparallel, tail-to-tail orientation of the first nearest neighbours, which is lost very quickly and slight preference of parallel head-to-tail and L-shaped orientation can be detected. On the other hand some orientational correlations between rather distant molecules can also be observed.