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We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium…
The growth of controlled 1D carbon-based nanostructures on metal surfaces is a multistep process whose path, activation energies and intermediate metastable states strongly depend on the employed substrate. Whereas this process has been…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
Interest in the protein folding problem has motivated a wide range of theoretical and experimental studies of the kinetics of the collapse of flexible homopolymers. In this Paper a phenomenological model is proposed for the kinetics of the…
We have studied conductance characteristics of mechanically fabricated Ni nanoconstrictions under controlling electrochemical potential and pH of the electrolyte. Conductance histogram showed clear feature peaked at 1-1.5 $G_{0}$…
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular…
We study the absorption spectrum for a strongly degenerate Fermi gas confined in a harmonic trap. The spectrum is calculated using both the exact summation and also the Thomas-Fermi (TF) approximation. In the latter case, relatively simple…
We present simulation results for single a-thermal chain polymers in finite volumes. For this we use a recently proposed recursive implementation of the enrichment method. In 3 dimensions it allows the simulation of extremely long chains…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
We propose a lattice gas model to account for linear chain structures adsorbed on (112) faces of W and Mo. The model includes a dipole-dipole interaction as well as a long-ranged indirect interaction. We have explicitly demonstrated that…
We investigate the chain conformation of ring polymers confined to a cylindrical nanochannel using both theoretical analysis and three dimensional Langevin dynamics simulations. We predict that the longitudinal size of a ring polymer scales…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
In this paper, we have studied the effect of short branches on the thermal conductivity of a polyethylene (PE) chain. With a reverse non-equilibrium molecular dynamics method applied, thermal conductivities of the pristine PE chain and the…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…
One-dimensional Ni/Ni3C core-shell nanoball chains with an average diameter by around 30 nm were synthesized by means of a mild chemical solution method using a soft template of trioctylphosphineoxide (TOPO). It was revealed that the…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
The thermal conductivity of suspended few-layer hexagonal boron nitride (h-BN) was measured using a micro-bridge device with built-in resistance thermometers. Based on the measured thermal resistance values of 11-12 atomic layer h-BN…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…