Ice-Unfrozen Water on Montmorillonite Surface: a Molecular Dynamics Study

IF 3.3 2区工程技术 Q3 ENERGY & FUELS Geomechanics for Energy and the Environment Pub Date : 2024-06-06 DOI:10.1016/j.gete.2024.100569

Pengchang Wei , Yuan-Yuan Zheng , Ali Zaoui , Wei Ma , Zhifeng Ren

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Abstract

The ice-water phase transformation process and its composition distribution in frozen soil at the microscale remains unclear. The molecular dynamic (MD) simulation method was employed to study the phase transformation mechanism of water-ice on montmorillonite (Mt) surface at supercooled temperature (230 ∼ 270 K). The interfacial, structural, and dynamic properties of Mt-ice-water system were discussed. The evolution of unfrozen water content with temperature in MD simulation was compared with previous results from NMR experiments for validation. The simulation results showed that 1) the transformation degree of ice into unfrozen water was almost unchanged in 230 ∼ 260 K, while significantly increased when the temperature rose from 260 to 270 K. 2) The surface effect of montmorillonite played an essential role in the existence of unfrozen water in frozen soil, where coulomb electrostatic interaction was the main influencing factor. 3) Total hydrogen bonds in Mt-water-ice system could be broken due to thermal fluctuations of atoms when the temperature gradually rose. 4) The order of liquidity for the three zones was zone ⅲ (quasi-liquid water) > zone ⅰ (bound water) > zone ⅱ (ice).

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蒙脱石表面的冰-不冻水：分子动力学研究

冰水相变过程及其在冻土微观尺度上的成分分布仍不清楚。本文采用分子动力学（MD）模拟方法研究了过冷温度（230 ∼ 270 K）下蒙脱石（Mt）表面的水冰相变机理。讨论了蒙脱石-冰-水体系的界面、结构和动态特性。将 MD 模拟中未冻结水含量随温度的变化与之前的核磁共振实验结果进行了对比验证。模拟结果表明：1）冰向解冻水的转化程度在 230 ∼ 260 K 时几乎没有变化，而当温度从 260 K 上升到 270 K 时则显著增加；2）蒙脱石的表面效应对冻土中解冻水的存在起着至关重要的作用，其中库仑静电作用是主要的影响因素。3) 当温度逐渐升高时，蒙脱石-水-冰体系中的总氢键会因原子的热波动而断裂。4) 三个区域的流动性顺序为ⅲ区（准液态水）>；ⅰ区（结合水）>；ⅱ区（冰）。

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来源期刊

Geomechanics for Energy and the Environment Earth and Planetary Sciences-Geotechnical Engineering and Engineering Geology

CiteScore

5.90

自引率

11.80%

发文量

期刊介绍： The aim of the Journal is to publish research results of the highest quality and of lasting importance on the subject of geomechanics, with the focus on applications to geological energy production and storage, and the interaction of soils and rocks with the natural and engineered environment. Special attention is given to concepts and developments of new energy geotechnologies that comprise intrinsic mechanisms protecting the environment against a potential engineering induced damage, hence warranting sustainable usage of energy resources. The scope of the journal is broad, including fundamental concepts in geomechanics and mechanics of porous media, the experiments and analysis of novel phenomena and applications. Of special interest are issues resulting from coupling of particular physics, chemistry and biology of external forcings, as well as of pore fluid/gas and minerals to the solid mechanics of the medium skeleton and pore fluid mechanics. The multi-scale and inter-scale interactions between the phenomena and the behavior representations are also of particular interest. Contributions to general theoretical approach to these issues, but of potential reference to geomechanics in its context of energy and the environment are also most welcome.