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首页> 外文期刊>The Journal of Chemical Physics >Surface structure of imidazolium-based ionic liquids: Quantitative comparison between simulations and high-resolution RBS measurements
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Surface structure of imidazolium-based ionic liquids: Quantitative comparison between simulations and high-resolution RBS measurements

机译：咪唑鎓类离子液体的表面结构：模拟与高分辨率RBS测量之间的定量比较

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摘要

Elemental depth profiles of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide ([CnMIM][TFSI], n = 4, 6, 8) are measured using high-resolution Rutherford backscattering spectroscopy (HRBS). The profiles are compared with the results of molecular dynamics (MD) simulations. Both MD simulations and HRBS measurements show that the depth profiles deviate from the uniform stoichiometric composition in the surface region, showing preferential orientations of ions at the surface. The MD simulations qualitatively reproduce the observed HRBS profiles but the agreement is not satisfactory. The observed discrepancy is ascribed to the capillary waves. By taking account of the surface roughness induced by the capillary waves, the agreement becomes almost perfect. (C) 2016 AIP Publishing LLC.
机译：使用高分辨率卢瑟福背散射光谱（HRBS）测量1-烷基-3-甲基咪唑鎓双（三氟甲磺酰基）酰亚胺（[CnMIM] [TFSI]，n = 4、6、8）的元素深度分布。将轮廓与分子动力学（MD）模拟的结果进行比较。 MD模拟和HRBS测量都表明，深度分布在表面区域偏离了均匀的化学计量组成，显示了离子在表面的优先取向。 MD模拟定性地重现了观察到的HRBS轮廓，但是一致性并不令人满意。观察到的差异归因于毛细管波。通过考虑由毛细管波引起的表面粗糙度，一致性几乎达到了完美。 （C）2016 AIP出版有限责任公司。

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