非临界淬火表面定向旋光分解的早期润湿动力学:分子动力学研究。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-10-21 DOI:10.1063/5.0232743
Syed Shuja Hasan Zaidi, Saumya Suvarna, Madhu Priya, Sanjay Puri, Prabhat K Jaiswal
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引用次数: 0

摘要

我们展示了在非临界成分的二元流体混合物(A + B)中进行表面定向旋光分解的分子动力学模拟结果。目的是阐明在长程表面势的影响下,成分比在早期润湿动力学中的作用。在我们的模拟中,表面势的吸引力部分变化为 V(z) = -ϵa/zn,ϵa 为表面势强度。表面倾向于 "A "物种形成润湿层。在大多数润湿情况下(A 型粒子数量 [NA] > B 型粒子数量 [NB]),润湿层厚度 [R1(t)] 呈指数为 1/(n + 2) 的幂律增长。这与 Puri-Binder 模型中存在的电位依赖增长形式的早期动力学是一致的。然而,对于少数润湿(NA < NB),R1(t) 中的生长指数小于 1/(n + 2)。此外,当场强ϵa减小时,在少数润湿的情况下,我们恢复了 1/(n + 2)。我们提供了现象学论据来解释这两种情况下的早期润湿动力学。
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Early time wetting kinetics in surface-directed spinodal decomposition for off-critical quenches: A molecular dynamics study.

We present results from the molecular dynamics simulation of surface-directed spinodal decomposition in binary fluid mixtures (A + B) with off-critical compositions. The aim is to elucidate the role of composition ratio in the early time wetting kinetics under the influence of long-range surface potential. In our simulations, the attractive part of surface potential varies as V(z) = -ϵa/zn, with ϵa being the surface-potential strength. The surface prefers the "A" species to form the wetting layer. Its thickness [R1(t)] for the majority wetting (number of A-type particles [NA] > number of B-type particles [NB]) grows as a power-law with an exponent of 1/(n + 2). This is consistent with the early time kinetics in the form of potential-dependent growth present in the Puri-Binder model. However, for minority wetting (NA < NB), the growth exponent in R1(t) is less than 1/(n + 2). Furthermore, on decreasing the field strength ϵa, we recover 1/(n + 2) for a minority wetting case. We provide phenomenological arguments to explain the early time wetting kinetics for both cases.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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