X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH3)4−nCCln)
X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH3)4−nCCln)
复制标题
纯甲基氯甲烷化合物 ((CH3)4−nCCln) 液体结构的 X 射线和分子动力学研究
DOI：
10.1063/1.481348
复制
发表时间：
2000
影响因子：
4.4
通讯作者：
M. Barrio
中科院分区：
文献类型：
--
作者：
R. Rey;L. C. Pardo;E. Llanta;K. Ando;D. López;J. Tamarit;M. Barrio
我们研究了整个家族的甲基氯甲烷化合物（(CH3)4 - nCCln）的液体结构，利用x射线衍射测量和分子动力学（MD）计算的相互作用。为此，我们首次报道了1,1,1-三氯乙烷（n=3）和2,2-二氯丙烷（n=2）的x射线光谱，以及对四氯化碳（n=4）的新测定。一套一致的分子模型的MD模拟也已开发为整个家族，提供了良好的符合热力学性质（蒸发焓和密度在整个液相），并与衍射数据相似。理论结果可以解释实验光谱中的显著特征和这类化合物特有的趋势，其基本特征是随着氯的数量减少，光谱中的两个主峰中的一个被抑制。一种构建理想二聚体基因组径向相关函数的数值方法。
We have studied liquid structure for a whole family of methylchloromethane compounds ((CH3)4−nCCln), exploiting the interplay of x-ray diffraction measurements and molecular dynamics (MD) computations. To this end we report for the first time x-ray spectra for 1,1,1-trichloroethane (n=3), and 2,2-dichloropropane (n=2), together with a new determination for carbon tetrachloride (n=4). A consistent set of molecular models for MD simulation has also been developed for the full family, providing excellent accord with thermodynamic properties (vaporization enthalpy and density over the full liquid phase), and with diffraction data alike. The theoretical results have allowed the interpretation of the salient features in the experimental spectra and of the trends peculiar to this family of compounds, basically characterized by the suppression of one of the two main peaks in the spectrum as the number of chlorines is diminished. A numerical method that constructs radial correlation functions for ideal dimer geome...