相关论文: Computer simulation study of the nematic-vapour in…

Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…

We present molecular dynamics simulation measurements of the viscosities of the Gay-Berne phenomenological model of liquid crystals in the nematic and isotropic phases. The temperature dependence of the rotational and shear viscosities,…

Phase-ordering dynamics in nematic liquid crystals has been the subject of much active investigation in recent years in theory, experiments and simulations. With a rapid quench from the isotropic to nematic phase a large number of…

We use a hybrid method of lattice Boltzmann and finite differences to simulate flat and curved interfaces between the nematic and isotropic phases of a liquid crystal described by the Landau-de Gennes theory. For the flat interface, we…

We present the results of molecular dynamics simulations of the Gay-Berne model of liquid crystals, supercooled from the nematic phase. We find a glass transition to a metastable phase with nematic order and frozen translational and…

An interface-resolved simulation of the combustion of a fuel droplet suspended in normal gravity is presented in this work, followed by an extensive analysis on the physical aspects involved. The modeling is based on DropletSMOKE++, a…

The wetting of solid surfaces by fluids is a problem of great practical importance that has been extensively studied over the years. Most often, the experimental work has involved measurements of the contact angle made by a liquid on the…

We present a large-scale molecular dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented…

We propose an analytical model to estimate the interface temperature $\Theta_{\Gamma}$ and the Nusselt number $Nu$ for an evaporating two-layer Rayleigh-B\'enard configuration in statistically stationary conditions. The model is based on…

In this paper, a phase-change model based on a geometric Volume-of-Fluid (VOF) framework is extended to simulate nucleate boiling with a resolved microlayer and conjugate heat transfer. Heat conduction in both the fluid and solid domains is…

This paper presents a numerical study of the Gay-Berne liquid crystal model with parameters corresponding to calamitic (rod-shaped) molecules. The focus is on the isotropic and nematic phases at temperatures above unity. There we find…

Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…

The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…

There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…

This paper complements a previous study of the isotropic and nematic phases of the Gay-Berne liquid-crystal model [Mehri et al., Phys. Rev. E 105, 064703 (2022)] with a study of its smectic B phase found at high density and low…

Computer simulations of coarse-grained molecular models for amphiphilic systems can provide insight into the the structure of amphiphiles at interfaces. They can help to identify the factors that determine the phase behavior, and they can…

The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…

We study both diffuse and sharp liquid-vapor interfaces. The equilibrium equation of fluids is derived by using the principle of virtual work in a domain including the interfaces. For diffuse interfaces, the surface tension coefficient…

The objective of this work is to investigate the coupling of fluid dynamics, heat transfer and mass transfer during the impact and evaporation of droplets on a heated solid substrate. A laser-based thermoreflectance method is used to…

A nematic liquid crystal in contact with a grating surface possessing an alternating stripe pattern of locally homeotropic and planar anchoring is studied within the Frank--Oseen model. The combination of both chemical and geometrical…