相关论文: A Monte Carlo simulation study on the wetting beha…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
In this paper the interaction potential between static charges in suspended graphene is studied within the quantum Monte Carlo approach. We calculated the dielectric permittivity of suspended graphene for the set of temperatures and…
In this two-part study we investigate the phase behaviour of a fluid spatially confined in a semi-infinite rectangular pore formed by three orthogonal walls and connected to a reservoir maintaining constant values of pressure and…
We revisit the problem of adsorption of a single He-4 layer on graphene, focusing on the commensurate C1/3 crystalline phase, specifically on whether it may possess a nonzero superfluid response, and on the existence of superfluid phases,…
We study complete wetting of solid walls that are patterned by parallel nanogrooves of depth $D$ and width $L$ with a periodicity of $2L$. The wall is formed of a material which interacts with the fluid via a long-range potential and…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
A lattice model for active matter is studied numerically, showing that it displays wettings transitions between three distinctive phases when in contact with an impenetrable wall. The particles in the model move persistently, tumbling with…
Measuring with high precision the electrical resistance of highly ordered natural graphite samples from a Brazil mine, we have identified a transition at $\sim$350~K with $\sim$40~K transition width. The step-like change in temperature of…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…
We present the application of a fast quasi-adiabatic continuous method to the measurement of specific heat at 4He temperatures, which can be used for the study of a wide range of materials. The technique can be performed in the same…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
We investigate critical wetting transitions for fluids adsorbed in wedge-like geometries where the substrate height varies as a power-law, $z(x,y) \sim |x| ^\gamma$, in one direction. As $\gamma$ is increased from 0 to 1, the substrate…
We have observed periodically repeated steps in the resistance vs. temperature characteristics of doped Highly Oriented Pyrolytic Graphite and exfoliated doped multi-layer graphene. The observations consist of a series of regularly spaced…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method…
The wetting properties of solid substrates with macroscopic random roughness are considered as a function of the microscopic contact angle of the wetting liquid and its partial pressure in the surrounding gas phase. It is shown that Wenzel…
Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…
Wetting is fundamental to many technological applications that involve the motion of the fluid-fluid interface on a solid. While static wetting is well understood in the context of thermodynamic equilibrium, dynamic wetting is more…