用化学特定耗散粒子动力学建模接触角

IF 3.9 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2025-02-05 DOI:10.1021/acs.langmuir.4c04023

Guadalupe Jiménez-Serratos, Patrick B. Warren, Scott Singleton, David J. Bray, Richard L. Anderson

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引用次数: 0

摘要

我们探索了如何将壁引入化学特定耗散粒子动力学模型中，从而可以选择表面能来获得给定基材上所需的接触角，例如，对于油/水界面。我们证明了确定表面能的方法，它可以是正的或负的，这样杨方程就自动满足了。我们通过直接数值模拟验证了十二烷在表面上的圆柱形水滴，并通过实验模型测试了十二烷在二氧化硅表面吸附单层上的水滴。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Modeling Contact Angles with Chemically Specific Dissipative Particle Dynamics

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Modeling Contact Angles with Chemically Specific Dissipative Particle Dynamics

We explore how walls can be introduced into chemically specific dissipative particle dynamics models such that the surface energies can be chosen to obtain a desired contact angle on a given substrate, for example, for an oil/water interface. We certify the methodology for determining the surface energy, which can be positive or negative, such that the Young equation is automatically satisfied. We validate the approach against direct numerical simulation of cylindrical droplets of dodecane in water on the surface and test it against an experimental model of a water droplet in dodecane on a surface-adsorbed monolayer on silica.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).