Molecular-level analysis of the wetting behavior of imidazolium-based ionic liquids on bismuth telluride surfaces
Molecular-level analysis of the wetting behavior of imidazolium-based ionic liquids on bismuth telluride surfaces
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DOI：
10.1016/j.ces.2019.115270
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发表时间：
2020-01
影响因子：
4.7
通讯作者：
H. Atkinson;J. Bara;C. Heath Turner
中科院分区：
文献类型：
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作者：
H. Atkinson;J. Bara;C. Heath Turner
碲化铋是研究最多的热电材料之一。它的性能在室温附近是最高的，取决于剥离成薄的纳米片。虽然以前的研究已经研究了离子液体（IL）的剥离机制，但这项研究提供了有关固液界面的更详细信息，包括Bi2Te3上IL接触角（θ）的预测值。分子动力学模拟用于计算θ和其他感兴趣的性质，包括质量和电荷排序，吸附能和静电势。除后者外，所有性质都强烈依赖于阴离子的大小，并轻微依赖于阳离子的大小。IL接触角显示了很宽的值范围，从最小离子的97.7°到最大离子的53.2°。对这些系统中分子水平相互作用的分析有助于解释这种行为，并且它们表明，在体积较大的液体中减少的内聚相互作用是主要原因。
Bismuth telluride is among the most studied thermoelectric materials. Its performance, which is among the highest around room temperature, is dependent on exfoliation to thin nanosheets. While previous research has examined the exfoliation mechanism by ionic liquids (ILs), this study provides more detailed information about the solid-liquid interface, including predicted values for IL contact angles (θ) on Bi2Te3. Molecular dynamics simulations are employed to computeθand other properties of interest, including mass and charge ordering, adsorption energy, and electrostatic potential. All properties save the latter are strongly dependent on anion size and slightly dependent on cation size. The IL contact angles display a wide range of values, from 97.7° for the smallest ions to 53.2° for the largest ions. An analysis of the molecular-level interactions in these systems serves to explain this behavior, and they indicate that reduced cohesive interactions in bulkier liquids are primarily responsible.