Related papers: Adsorption from binary solutions on chemically bon…
We have performed an {\it ab initio} theoretical investigation of graphene sheet adsorbed on amorphous SiO$_2$ surface (G/a-SiO$_2$). We find that graphene adsorbs on the a-SiO$_2$ surface through van der Waals interactions. The…
Theoretical aspects of polymers in mixed solvents are considered using the Edwards Hamiltonian formalism. Thermodynamic and structural properties are investigated and some predictions are made when the mixed solvent approaches criticality.…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
We study the wetting behaviour of a symmetrical binary fluid below the demixing temperature at a non-selective attractive wall. Although it demixes in the bulk, a sufficiently thin liquid film remains mixed. On approaching liquid/vapour…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
We investigate the competitive adsorption of a two-component gas on the surface of an adsorbent whose adsorption properties vary in adsorption due to the adsorbent deformation. The essential difference of adsorption isotherms for a…
The contribution to the free energy for a film of liquid of thickness $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
Irreversible adsorption of spheres on flat collectors having dimension $d<2$ is studied. Molecules are adsorbed on Sierpinski's Triangle and Carpet like fractals ($1<d<2$), and on General Cantor Set ($d<1$). Adsorption process is modeled…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
A density functional theory for a mixture of hard rods and polymers modeled as chains built of hard tangent spheres is proposed by combining the functional due to Yu and Wu for the polymer mixtures [J. Chem. Phys. {\bf 117}, 2368 (2002)]…
It is shown that experimentally obtained isotherms of adsorption on solid substrates may be completely reconciled with Lifshitz theory when thermal fluctuations are taken into account. This is achieved within the framework of a…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohesive energy of an ordered adenine overlayer is also…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…