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修改DTMSSiO的可湿性行为:实验和分子动力学研究

Chen-Xiang Wang¹, Ning Wang², Xu-Sheng Li²

¹Transportation Institute, Inner Mongolia Engineering Research Center for Intelligent Transportation Equipment, Inner Mongolia University, Hohhot, 010021, China; State Key Laboratory of Fluid Power and Mechatronic Systems, Zhejiang University, Hangzhou, 310027, China.

Journal of molecular graphics & modelling

|May 6, 2024

概括

多德三氧化 (DTMS) 修改增强了二氧化 (SiO2) 的疏水性,达到158.2°的最大接触角. 这种表面变化会影响水的水分.

科学领域:

表面化学表面化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

控制二氧化 (SiO2) 的表面特性对于各种应用至关重要.
了解表面修饰背后的分子机制对于定制材料设计至关重要.

研究的目的:

为了研究用二氧化二氧化二氧化 (DTMS) 修饰的SiO2的湿化行为.
通过实验和模拟方法阐明DTMS在SiO2表面疏水性上的作用.
分析温度对修改后和原始SiO2表面的湿行为的影响.

主要方法:

表面湿化的实验性表征.
分子动力学 (MD) 模拟用于分析分子相互作用和结构.
接触角度 (CA) 的测量和安装.
离子对的分析,度分布,分子方向和界面相互作用能量.

主要成果:

DTMS与SiO2表面化学结合,显著增加了疏水性.
在25%的DTMS接种率下,达到158.2°的最大接触角.
DTMS接种破坏了界面结,改变了水合结构,导致CA的增加.
疏水性SiO2的CA随着水温的增加而降低,而原始SiO2则由于不同的界面相互作用而呈现相反的趋势.

结论:

DTMS修改提供了一个有效的策略来调整SiO2表面的湿透性.
这项研究提供了对分子水平机制的见解,这些机制控制了改性SiO2.2的湿行为.
这些发现有助于更深入地了解SiO2基材料的表面湿度调整.

关键词:

接种率接种率接种率热水排斥性热水排斥性分子动力学分子动力学 O2 (SiO2) 是一种有氧化物.超水性超水性

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