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Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…
A lattice model is used to study repulsive active particles at a planar surface. A rejection-free Kinetic Monte Carlo method is employed to characterize the wetting behaviour. The model predicts a mobility induced phase separation of active…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
We investigate the near-field heat transfer between a semi-infinite medium and a nanoparticle made of composite materials. We show that, in the effective medium approximation, the heat transfer can be greatly enhanced by considering…
We study different solid phases of Helium-four, by means of Path Integral Monte Carlo simulations based on a recently developed "worm" algorithm. Our study includes simulations that start off from a high-T gas phase, which is then…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
We discuss the mass transport of a degenerate Fermi liquid $^3$He film over a rough surface, and the film momentum relaxation time, in the framework of theoretical predictions. In the mesoscopic r\'egime, the anomalous temperature…
We study the adsorption of semiflexible polymers such as polyelectrolytes or DNA on planar and curved substrates, e.g., spheres or washboard substrates via short-range potentials using extensive Monte-Carlo simulations, scaling arguments,…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Electrons floating on the surface of superfluid helium have been suggested as promising mobile spin qubits. Three micron wide channels fabricated with standard silicon processing are filled with superfluid helium by capillary action.…
The conformation and the phase diagram of a membrane protein are investigated via grand canonical ensemble approach using a homopolymer model. We discuss the nature and pathway of $\alpha$-helix integration into the membrane that results…
The behavior of a polyelectrolyte adsorbed on a charged surface of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low ionic strength medium, the transition is first-order…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
Graphene has the great potential to be used for humidity sensing due to ultrahigh surface area and conductivity. However, the impact of different atomic layers of graphene on SiO2/Si substrate on the humidity sensing have not been studied…
The superfluid transition of $^3$He-$^4$He mixture films adsorbed on alumina powder is studied, with a $^4$He superfluid coverage near one layer. With up to 1.3 layers of $^3$He added, the transition becomes strongly broadened, indicating a…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
It is shown that rough inner walls of a trap of ultracold neutrons can be coated with a superfluid helium film much thicker than the depth of penetration of ultracold neutrons into helium. This coating should reduce the rate of loss of…
We report that 30-inch scale multiple roll-to-roll transfer and wet chemical doping considerably enhance the electrical properties of the graphene films grown on roll-type Cu substrates by chemical vapor deposition. The resulting graphene…