Computation of the solid-liquid interfacial free energy in hard spheres by means of thermodynamic integration

存在弯月面时固/液界面热传递的频谱机制

Spectral Mechanisms of Solid/Liquid Interfacial Heat Transfer in the Presence of a Meniscus

本研究通过分子模拟发现弯月面在所有润湿性下均增强固/液界面热导，并利用热通量频谱分解揭示其增强机制源于面外振动耦合和面内模式利用率的变化。

Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme

The hard sphere crystal-liquid interfacial free energy, ($γ_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods is to successfully circumvent hysteresis effects due to the movement of the crystal-liquid interface. This is accomplished by the use of extremely short-ranged and impenetrable Gaussian flat walls which prevent the drift of the interface while imposing a negligible free-energy penalty. We find that it is crucial to analyze finite-size effects in order to obtain …

A mesoscopic model for microscale hydrodynamics and interfacial phenomena: Slip, films, and contact angle hysteresis

We present a model based on the lattice Boltzmann equation that is suitable for the simulation of dynamic wetting. The model is capable of exhibiting fundamental interfacial phenomena such as weak adsorption of fluid on the solid substrate and the presence of a thin surface film within which a disjoining pressure acts. Dynamics in this surface film, tightly coupled with hydrodynamics in the fluid bulk, determine macroscopic properties of primary interest: the hydrodynamic slip; the equilibrium contact angle; and the static and dynamic hysteresis of the contact angles. The pseudo- potentials em…

流体-固体界面的滑动与摩擦：吸附层概念

Slip and friction at fluid-solid interfaces: Concept of adsorption layer

本文提出吸附层概念，通过能量最小化原理建立了流体-固体界面滑动与摩擦的耦合模型，解释了碳纳米管中水滑动增强现象，并揭示了滑移长度的几何与组成依赖性。

The range and nature of effective interactions in hard-sphere solids

Colloidal systems observed in video microscopy are often analysed using the displacements correlation matrix of particle positions. In non-thermal systems, the inverse of this matrix can be interpreted as a pair-interaction potential between particles. If the system is thermally agitated, however, only an effective interaction is accessible from the correlation matrix. We show how this effective interaction differs from the non-thermal case by comparing with high-statistics numerical data from hard-sphere crystals.

Slippery-Sticky Transition of Interfacial Fluid Slip

The influence of temperature on interfacial fluid slip, as measured by molecular-dynamics simulations of a Couette flow comprising a Lennard-Jones fluid and rigid crystalline walls, is examined as a function of the fluid-solid interaction strength. Two different types of thermal behavior are observed, namely, the slippery and sticky cases. The first is characterized by a steep and unlimited increase of the slip length at low temperatures, while the second presents a vanishing slip length in this regime. As the temperature increases in relation to a characteristic value, both cases converge to …