Related papers: Interfaces of Propylene Carbonate
We consider the impingement of a droplet onto a wall with high impact speed. To model this process we favour a diffuse-interface concept. Precisely, we suggest a compressible Navier--Stokes--Allen--Cahn model. Basic properties of the model…
Capillary forces guide the motion of biomolecular condensates, water-borne insects, and breakfast cereal. These surface-mediated interactions can be harnessed to build units into materials with exotic properties deriving from mesoscale…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
Molecular dynamics simulations are carried out to explore the dynamical crossover phenomenon in strongly confined and mildly supercooled water in graphene oxide nanopores. In contrast to studies where confinement is used to study the…
The authors report on synthesis and thermal properties of the electrically-conductive thermal interface materials with the hybrid graphene-metal particle fillers. The thermal conductivity of resulting composites was increased by ~500% in a…
The interacting lattice gas model is used to simulate fluid flow through an open percolating porous medium with the fluid entering at the source-end and leaving from the opposite end. The shape of the steady-state concentration profile and…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Carbon Fibers (CFs) are the key solution for the future lightweight vehicle with enhanced fuel efficiency and reduced emissions owing to their ultrahigh strength to weight ratio. However, the high cost of the current dominant PAN-based CFs…
Graphene films prepared by heating the SiC(000-1) surface (the C-face of the {0001} surfaces) in vacuum or in a Si-rich environment are compared. It is found that different interface structures occur for the two situations. The former…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
Numerical heat and mass transfer analysis of a configuration where a cool liquid hydrocarbon is suddenly introduced to a hotter gas at supercritical pressure shows that a well-defined phase equilibrium can be established before substantial…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
We perform first-principles calculations of electron transport across a nickel-graphene interface. Four different geometries are considered, where the contact area, graphene and nickel surface orientations and the passivation of the…