水和冰的超固体表面力学

Xi Zhang , Yongli Huang , Sanmei Wang , Lei Li , Chang Q. Sun
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引用次数: 2

摘要

水和冰的表面在疏水性、润滑性、质量密度、热稳定性、粘弹性和声子频率等方面表现异常,但人们对这些异常背后的机制知之甚少。本文从分子欠配位诱导O:H-O键节段协同弛豫和非键电子极化的角度介绍了这方面的最新进展。皮肤分子的不配位使分子内的氢氧共价键自发地从1.0缩短到0.84 Ǻ,而氧阴离子之间的库仑斥力使分子间的氢氧非键从1.70延长到2.71 Ǻ,并伴有强极化。O:H-O合成伸长率使质量密度降至0.75 g/cm3;极化使皮肤具有高应力、疏水性、润滑性、粘弹性;氢氧收缩使其拉伸振动频率由表层的体积值3150 cm-1和蒸汽的体积值3450 cm-1移动到3650 cm-1;O:H伸长率将其拉伸模式从210 cm-1转换为180 cm-1。因此,分子欠配位引起的O:H-O键弛豫和相关的极化控制了分子在水和冰表面的性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Supersolid Skin Mechanics of Water and Ice

Skins of water and ice perform anomalously in capacities of hydrophobicity, lubricity, mass density, thermal stability, viscoelasticity, and phonon frequency with yet little knowledge about the mechanism behind these anomalies. We present the recent progress in this regard from the perspective of molecular undercoordination induced O:H-O bond segmental cooperative relaxation and nonbonding electron polarization. The skin molecular undercoordination shortens the intramolecular H-O covalent bond spontaneously from 1.0 to 0.84 Ǻ, while the Coulomb repulsion between oxygen anions lengthens the intermolecular O:H nonbond from 1.70 to 2.71 Ǻ associated with strong polarization. The O:H-O resultant elongation depresses the mass density to 0.75 g/cm3; the polarization results the skin high stress, hydrophobicity, lubricity, viscoelasticity; the H-O contraction shifts its stretching vibration frequency from the bulk value of 3150 to 3450 cm-1 at skin and to 3650 cm-1 of vapor; the O:H elongation shifts its stretching mode from 210 of bulk to 180 cm-1 at skin. Therefore, molecular undercoordination induced O:H-O bond relaxation and the associated polarization govern the performance of molecules at the skins of water and ice.

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