相关论文: A Monte Carlo simulation study on the wetting beha…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
The wetting properties of solid substrates with customary (i.e., 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.…
We study the solid-on-solid interface model above a horizontal wall in three dimensional space, with an attractive interaction when the interface is in contact with the wall, at low temperatures. The system presents a sequence of layering…
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graphite nanoslits and study how the water/graphite interfacial…
Recent analyses of wetting in the semi-infinite two dimensional Ising model, extended to include both a surface coupling enhancement and a surface field, have shown that the wetting transition may be effectively first-order and that…
It has been reported that graphite hosts room temperature superconductivity. Here we provide new results that confirm these claims on different samples of highly oriented pyrolytic graphite (HOPG) and commercial flexible graphite gaskets…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
Recent work on the complete wetting transition has emphasized the role played by the coupling of fluctuations of the order parameter at the wall and at the depinning fluid interface. Extending this approach to the wetting transition itself…
Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…
The wetting transition is studied in the McCoy-Wu Ising model in which the random bonds are perfectly correlated in the direction parallel to the walls . The model is solved numerically on finite size lattices up to $200 \times 200^2$. It…
Using a path-integral Monte Carlo method for simulating superfluid quantum films, we investigate helium layers adsorbed on a substrate consisting of graphite plus two solid helium layers. Our results for the promotion densities and the…
Using realistic helium-helium and helium-graphite interactions and the path integral Monte Carlo method, we are able to identify the gas, superfluid liquid, commensurate-solid, and incommensurate-solid phases, and the coexistence regions…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of…
The convective heat transfer and flow behavior of graphene-water nanofluids are studied experimentally by focusing on transitional flow. Graphene-water nanofluids with different particle mass fractions (0.025, 0.1 and 0.2%) are produced…
The levitation of a volatile droplet on a highly superheated surface is known as the Leidenfrost effect. Wetting state during transition from full wetting of a surface by a droplet at room temperature to Leidenfrost bouncing, i.e.,…