Concentration-dependent wetting behavior of CaCl₂-water droplets on a calcium-silicate-hydrate surface: Molecular insights into ion hydration and interfacial interaction

IF 5.4 2区化学 Q2 CHEMISTRY, PHYSICAL

Colloids and Surfaces A: Physicochemical and Engineering Aspects Pub Date : 2025-09-05 DOI:10.1016/j.colsurfa.2025.138309

Xinruo Hua, Xi Chen

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引用次数: 0

Abstract

Understanding the concentration-dependent wetting behavior of ionic droplets on calcium-silicate-hydrate (C-S-H) substrates is critical for advancing applications in cement hydration, energy storage, and materials science. This study systematically investigates the effect of CaCl₂ concentration on droplet wetting, water structure, and ion dynamics through molecular dynamics simulations. By analyzing contact angle evolution, mean square displacement (MSD), radial distribution functions (RDF), and hydrogen bonding, it was revealed that increasing CaCl₂ concentration enhances intradroplet cohesion while weakening droplet-substrate adhesion. At higher concentrations, ionic hydration and clustering disrupt the water network, reducing water mobility and hydrogen bonding. This leads to limited droplet spreading and higher equilibrium contact angles, a key finding providing molecular-level insights into concentration-dependent wettability changes. This work bridges a significant research gap in understanding ionic effects on nanoscale droplet wetting and offers fundamental insights relevant to material design and interface engineering.

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氯化钙水滴在硅酸钙水合物表面的浓度依赖性润湿行为：离子水合作用和界面相互作用的分子见解

了解离子液滴在硅酸钙水合物（C-S-H）基质上的浓度依赖性润湿行为对于推进水泥水化、储能和材料科学的应用至关重要。本研究通过分子动力学模拟，系统研究了cacl2浓度对液滴润湿、水结构和离子动力学的影响。通过对接触角演化、均方位移（MSD）、径向分布函数（RDF）和氢键的分析，发现CaCl 2浓度的增加增强了液滴内部的黏附力，减弱了液滴与基体的黏附力。在较高浓度下，离子水化和聚类破坏了水网络，降低了水的流动性和氢键。这导致液滴扩散受限和更高的平衡接触角，这是一个关键的发现，为浓度依赖性润湿性变化提供了分子水平的见解。这项工作在理解纳米级液滴润湿的离子效应方面弥合了重大的研究空白，并为材料设计和界面工程提供了相关的基本见解。

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来源期刊

Colloids and Surfaces A: Physicochemical and Engineering Aspects 化学-物理化学

CiteScore

8.70

自引率

9.60%

发文量

2421

审稿时长

56 days

期刊介绍： Colloids and Surfaces A: Physicochemical and Engineering Aspects is an international journal devoted to the science underlying applications of colloids and interfacial phenomena. The journal aims at publishing high quality research papers featuring new materials or new insights into the role of colloid and interface science in (for example) food, energy, minerals processing, pharmaceuticals or the environment.