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首页> 外文会议>International Conference on Surface and Colloid Science; 200309; Brazil >Structural characterization of the H_2O/CCl_4 liquid interface using molecular dynamics simulations
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Structural characterization of the H_2O/CCl_4 liquid interface using molecular dynamics simulations

机译：使用分子动力学模拟对H_2O / CCl_4液体界面的结构表征

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摘要

We report a molecular dynamics computer simulation study of the liquid/liquid interface formed by water and carbon tetrachloride (H_2O/CCl_4) at 298 K. The primary focus of the work is the characterization of the structural features of the interface at a molecular level. The computed density profiles for the aqueous and organic phases and the distribution of surface widths indicate a fairly smooth interface approximately 5-A thick. Analyses of the water structure near and far from the interface show a significant depletion in the average number of hydrogen bonds in the vicinity of the organic phase with respect to the bulk. The average orientation of the water molecules reveals that close to the interface the dipole moments tend to align parallel to the interfa-cial plane, while the vector joining the hydrogen atoms points slightly away from this plane. These results are discussed in the light of recently reported nonlinear spectroscopy measurements.
机译：我们报告了在298 K下由水和四氯化碳（H_2O / CCl_4）形成的液/液界面的分子动力学计算机模拟研究。研究的主要重点是在分子水平上表征界面的结构特征。计算出的水相和有机相的密度分布以及表面宽度的分布表明界面相当平滑，大约5A厚。对界面附近和远离界面的水结构的分析表明，相对于主体，有机相附近的氢键平均数量显着减少。水分子的平均取向表明，偶极矩靠近界面趋于平行于界面平面排列，而连接氢原子的向量则稍微偏离该平面。根据最近报道的非线性光谱测量讨论了这些结果。

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